XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 10:24:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_16.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 181036 COOR>REMARK E-NOE_restraints: 53.8075 COOR>REMARK E-CDIH_restraints: 5.31499 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.850967E-02 COOR>REMARK RMS-CDIH_restraints: 0.778354 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: 1 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 1 1 3 7 18 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:59:00 created by user: COOR>ATOM 1 HA MET 1 1.513 0.555 -1.982 1.00 0.00 COOR>ATOM 2 CB MET 1 3.428 0.678 -1.028 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.874000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.536000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.176000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.041000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 1.810000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -47.563000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1764(MAXA= 36000) NBOND= 1759(MAXB= 36000) NTHETA= 3093(MAXT= 36000) NGRP= 133(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= 2412(MAXA= 36000) NBOND= 2191(MAXB= 36000) NTHETA= 3309(MAXT= 36000) NGRP= 349(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= 1854(MAXA= 36000) NBOND= 1819(MAXB= 36000) NTHETA= 3123(MAXT= 36000) NGRP= 163(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= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(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= 1854(MAXA= 36000) NBOND= 1819(MAXB= 36000) NTHETA= 3123(MAXT= 36000) NGRP= 163(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= 2502(MAXA= 36000) NBOND= 2251(MAXB= 36000) NTHETA= 3339(MAXT= 36000) NGRP= 379(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= 1875(MAXA= 36000) NBOND= 1833(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 170(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= 2523(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 386(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= 2055(MAXA= 36000) NBOND= 1953(MAXB= 36000) NTHETA= 3190(MAXT= 36000) NGRP= 230(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= 2703(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 446(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= 2238(MAXA= 36000) NBOND= 2075(MAXB= 36000) NTHETA= 3251(MAXT= 36000) NGRP= 291(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= 2886(MAXA= 36000) NBOND= 2507(MAXB= 36000) NTHETA= 3467(MAXT= 36000) NGRP= 507(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= 2301(MAXA= 36000) NBOND= 2117(MAXB= 36000) NTHETA= 3272(MAXT= 36000) NGRP= 312(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= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(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= 2304(MAXA= 36000) NBOND= 2119(MAXB= 36000) NTHETA= 3273(MAXT= 36000) NGRP= 313(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= 2952(MAXA= 36000) NBOND= 2551(MAXB= 36000) NTHETA= 3489(MAXT= 36000) NGRP= 529(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= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(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= 3000(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 545(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= 2445(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3320(MAXT= 36000) NGRP= 360(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= 3093(MAXA= 36000) NBOND= 2645(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 576(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(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= 2451(MAXA= 36000) NBOND= 2217(MAXB= 36000) NTHETA= 3322(MAXT= 36000) NGRP= 362(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= 3099(MAXA= 36000) NBOND= 2649(MAXB= 36000) NTHETA= 3538(MAXT= 36000) NGRP= 578(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= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(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= 3186(MAXA= 36000) NBOND= 2707(MAXB= 36000) NTHETA= 3567(MAXT= 36000) NGRP= 607(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= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3402(MAXA= 36000) NBOND= 2851(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 679(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= 2958(MAXA= 36000) NBOND= 2555(MAXB= 36000) NTHETA= 3491(MAXT= 36000) NGRP= 531(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= 3606(MAXA= 36000) NBOND= 2987(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 747(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= 2982(MAXA= 36000) NBOND= 2571(MAXB= 36000) NTHETA= 3499(MAXT= 36000) NGRP= 539(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= 3630(MAXA= 36000) NBOND= 3003(MAXB= 36000) NTHETA= 3715(MAXT= 36000) NGRP= 755(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= 3156(MAXA= 36000) NBOND= 2687(MAXB= 36000) NTHETA= 3557(MAXT= 36000) NGRP= 597(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= 3804(MAXA= 36000) NBOND= 3119(MAXB= 36000) NTHETA= 3773(MAXT= 36000) NGRP= 813(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= 3201(MAXA= 36000) NBOND= 2717(MAXB= 36000) NTHETA= 3572(MAXT= 36000) NGRP= 612(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= 3849(MAXA= 36000) NBOND= 3149(MAXB= 36000) NTHETA= 3788(MAXT= 36000) NGRP= 828(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= 3237(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 624(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= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(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= 3408(MAXA= 36000) NBOND= 2855(MAXB= 36000) NTHETA= 3641(MAXT= 36000) NGRP= 681(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= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(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= 3435(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 690(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= 4083(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 3866(MAXT= 36000) NGRP= 906(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= 3627(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 3714(MAXT= 36000) NGRP= 754(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= 4275(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 3930(MAXT= 36000) NGRP= 970(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= 3843(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 826(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= 4491(MAXA= 36000) NBOND= 3577(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1042(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(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= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(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= 3930(MAXA= 36000) NBOND= 3203(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 855(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= 4578(MAXA= 36000) NBOND= 3635(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1071(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= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(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= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(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= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4026(MAXA= 36000) NBOND= 3267(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 887(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= 4674(MAXA= 36000) NBOND= 3699(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 1103(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4095(MAXA= 36000) NBOND= 3313(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 910(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= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(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= 4260(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 3925(MAXT= 36000) NGRP= 965(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= 4908(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 1181(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= 4431(MAXA= 36000) NBOND= 3537(MAXB= 36000) NTHETA= 3982(MAXT= 36000) NGRP= 1022(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= 5079(MAXA= 36000) NBOND= 3969(MAXB= 36000) NTHETA= 4198(MAXT= 36000) NGRP= 1238(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= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(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= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(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= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(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= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(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= 4677(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 4064(MAXT= 36000) NGRP= 1104(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= 5325(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 4280(MAXT= 36000) NGRP= 1320(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 5424(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4313(MAXT= 36000) NGRP= 1353(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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= 4776(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 4097(MAXT= 36000) NGRP= 1137(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 4776 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 3 atoms have been selected out of 4776 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 1 atoms have been selected out of 4776 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4776 SELRPN: 2 atoms have been selected out of 4776 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4776 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 4776 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4776 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4776 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4776 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3099 atoms have been selected out of 4776 SELRPN: 3099 atoms have been selected out of 4776 SELRPN: 3099 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4776 SELRPN: 1677 atoms have been selected out of 4776 SELRPN: 1677 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9297 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12496 exclusions, 4287 interactions(1-4) and 8209 GB exclusions NBONDS: found 463400 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =164737.031 grad(E)=40329.268 E(BOND)=6432.064 E(ANGL)=258.468 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167738.796 E(ELEC)=-10516.583 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =164650.248 grad(E)=40329.267 E(BOND)=6437.489 E(ANGL)=266.087 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167730.727 E(ELEC)=-10608.342 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =164547.098 grad(E)=40329.267 E(BOND)=6511.165 E(ANGL)=368.697 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167709.178 E(ELEC)=-10866.228 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =164404.199 grad(E)=40329.267 E(BOND)=6619.184 E(ANGL)=303.196 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167692.577 E(ELEC)=-11035.044 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =164345.243 grad(E)=40329.267 E(BOND)=6813.027 E(ANGL)=265.435 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167675.118 E(ELEC)=-11232.623 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =164146.542 grad(E)=40329.268 E(BOND)=6847.991 E(ANGL)=268.047 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167679.371 E(ELEC)=-11473.152 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =164014.829 grad(E)=40329.269 E(BOND)=7117.281 E(ANGL)=287.627 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167699.157 E(ELEC)=-11913.522 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =163692.880 grad(E)=40329.271 E(BOND)=7013.038 E(ANGL)=341.779 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167751.911 E(ELEC)=-12238.135 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =163692.203 grad(E)=40329.271 E(BOND)=7012.124 E(ANGL)=331.435 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167748.479 E(ELEC)=-12224.121 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =163350.827 grad(E)=40329.272 E(BOND)=6988.847 E(ANGL)=326.810 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167795.678 E(ELEC)=-12584.793 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =163350.131 grad(E)=40329.272 E(BOND)=6984.710 E(ANGL)=318.377 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167792.615 E(ELEC)=-12569.857 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =163200.990 grad(E)=40329.271 E(BOND)=6755.645 E(ANGL)=303.252 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167785.929 E(ELEC)=-12468.122 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =163194.481 grad(E)=40329.271 E(BOND)=6783.254 E(ANGL)=285.739 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167786.735 E(ELEC)=-12485.533 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =163127.952 grad(E)=40329.271 E(BOND)=6702.545 E(ANGL)=268.861 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167785.296 E(ELEC)=-12453.036 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =163111.899 grad(E)=40329.271 E(BOND)=6657.499 E(ANGL)=272.993 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167784.570 E(ELEC)=-12427.448 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =163063.116 grad(E)=40329.271 E(BOND)=6598.080 E(ANGL)=340.707 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167773.316 E(ELEC)=-12473.272 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =163059.443 grad(E)=40329.271 E(BOND)=6607.858 E(ANGL)=315.600 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167775.390 E(ELEC)=-12463.690 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =162985.861 grad(E)=40329.271 E(BOND)=6571.813 E(ANGL)=311.823 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167771.153 E(ELEC)=-12493.214 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =162912.943 grad(E)=40329.272 E(BOND)=6570.987 E(ANGL)=310.803 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167769.406 E(ELEC)=-12562.537 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463502 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =162739.375 grad(E)=40329.272 E(BOND)=6676.324 E(ANGL)=294.659 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167747.870 E(ELEC)=-12803.765 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =162733.531 grad(E)=40329.272 E(BOND)=6713.959 E(ANGL)=307.040 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167745.791 E(ELEC)=-12857.544 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =162630.205 grad(E)=40329.271 E(BOND)=6991.545 E(ANGL)=291.304 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167719.539 E(ELEC)=-13196.469 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =162607.342 grad(E)=40329.271 E(BOND)=6882.303 E(ANGL)=271.045 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167725.187 E(ELEC)=-13095.479 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =162565.273 grad(E)=40329.271 E(BOND)=6826.676 E(ANGL)=268.720 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167723.091 E(ELEC)=-13077.499 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =162535.152 grad(E)=40329.271 E(BOND)=6759.966 E(ANGL)=276.185 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167720.187 E(ELEC)=-13045.472 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =162480.845 grad(E)=40329.271 E(BOND)=6708.829 E(ANGL)=310.811 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167731.737 E(ELEC)=-13094.818 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =162476.461 grad(E)=40329.271 E(BOND)=6715.932 E(ANGL)=291.833 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167728.787 E(ELEC)=-13084.377 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =162420.455 grad(E)=40329.271 E(BOND)=6702.608 E(ANGL)=306.920 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167749.361 E(ELEC)=-13162.721 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =162415.879 grad(E)=40329.271 E(BOND)=6707.794 E(ANGL)=318.258 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167759.451 E(ELEC)=-13193.910 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =162362.068 grad(E)=40329.271 E(BOND)=6675.519 E(ANGL)=280.140 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167773.190 E(ELEC)=-13191.067 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =162361.784 grad(E)=40329.271 E(BOND)=6676.952 E(ANGL)=279.620 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167772.176 E(ELEC)=-13191.250 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =162328.713 grad(E)=40329.271 E(BOND)=6676.611 E(ANGL)=275.090 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167777.581 E(ELEC)=-13224.856 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =162261.938 grad(E)=40329.271 E(BOND)=6719.901 E(ANGL)=296.810 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167809.410 E(ELEC)=-13388.469 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =162189.790 grad(E)=40329.271 E(BOND)=6858.578 E(ANGL)=305.585 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167842.375 E(ELEC)=-13641.034 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =162182.830 grad(E)=40329.271 E(BOND)=6816.051 E(ANGL)=291.522 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167833.097 E(ELEC)=-13582.126 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =162086.187 grad(E)=40329.271 E(BOND)=6763.726 E(ANGL)=278.560 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167856.788 E(ELEC)=-13637.174 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463943 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =162031.258 grad(E)=40329.272 E(BOND)=6748.069 E(ANGL)=275.843 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167900.740 E(ELEC)=-13717.680 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =162115.407 grad(E)=40329.274 E(BOND)=6784.201 E(ANGL)=462.335 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167967.248 E(ELEC)=-13922.663 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =161978.349 grad(E)=40329.272 E(BOND)=6732.484 E(ANGL)=298.409 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167924.014 E(ELEC)=-13800.844 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =161933.753 grad(E)=40329.272 E(BOND)=6690.769 E(ANGL)=286.240 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167941.369 E(ELEC)=-13808.912 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | 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 | ------------------------------------------------------------------------------- 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 4776 X-PLOR> vector do (refx=x) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1882 atoms have been selected out of 4776 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4776 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4776 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4776 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4776 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4776 SELRPN: 0 atoms have been selected out of 4776 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14328 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12496 exclusions, 4287 interactions(1-4) and 8209 GB exclusions NBONDS: found 464047 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 =161933.753 grad(E)=40329.272 E(BOND)=6690.769 E(ANGL)=286.240 | | E(DIHE)=691.632 E(IMPR)=73.532 E(VDW )=167941.369 E(ELEC)=-13808.912 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =126422.882 grad(E)=31120.463 E(BOND)=6685.392 E(ANGL)=286.092 | | E(DIHE)=691.632 E(IMPR)=73.533 E(VDW )=132436.021 E(ELEC)=-13808.910 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =51109.985 grad(E)=12370.061 E(BOND)=6665.820 E(ANGL)=285.567 | | E(DIHE)=691.632 E(IMPR)=73.540 E(VDW )=57143.210 E(ELEC)=-13808.906 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =20758.120 grad(E)=5317.748 E(BOND)=6647.362 E(ANGL)=285.090 | | E(DIHE)=691.632 E(IMPR)=73.547 E(VDW )=26810.268 E(ELEC)=-13808.902 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =6753.692 grad(E)=2271.262 E(BOND)=6628.293 E(ANGL)=284.614 | | E(DIHE)=691.632 E(IMPR)=73.557 E(VDW )=12825.373 E(ELEC)=-13808.898 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =5288.112 grad(E)=1966.256 E(BOND)=6624.004 E(ANGL)=284.530 | | E(DIHE)=691.631 E(IMPR)=73.558 E(VDW )=11364.165 E(ELEC)=-13808.897 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=53.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-686.553 grad(E)=770.352 E(BOND)=6595.552 E(ANGL)=283.983 | | E(DIHE)=691.629 E(IMPR)=73.565 E(VDW )=5418.489 E(ELEC)=-13808.889 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=53.806 | | 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= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-3039.754 grad(E)=336.169 E(BOND)=6569.305 E(ANGL)=283.492 | | E(DIHE)=691.626 E(IMPR)=73.574 E(VDW )=3092.016 E(ELEC)=-13808.884 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=53.806 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-4142.350 grad(E)=153.412 E(BOND)=6542.101 E(ANGL)=282.987 | | E(DIHE)=691.624 E(IMPR)=73.585 E(VDW )=2017.119 E(ELEC)=-13808.881 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=53.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-4287.097 grad(E)=135.176 E(BOND)=6515.784 E(ANGL)=282.817 | | E(DIHE)=691.616 E(IMPR)=73.567 E(VDW )=1898.878 E(ELEC)=-13808.867 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=53.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-4987.936 grad(E)=70.941 E(BOND)=6315.554 E(ANGL)=281.563 | | E(DIHE)=691.554 E(IMPR)=73.431 E(VDW )=1399.662 E(ELEC)=-13808.757 | | E(HARM)=0.005 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=53.781 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-5437.552 grad(E)=58.023 E(BOND)=6059.203 E(ANGL)=280.003 | | E(DIHE)=691.471 E(IMPR)=73.269 E(VDW )=1208.115 E(ELEC)=-13808.613 | | E(HARM)=0.022 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=53.754 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-6055.804 grad(E)=53.642 E(BOND)=5515.706 E(ANGL)=276.197 | | E(DIHE)=691.279 E(IMPR)=72.988 E(VDW )=1137.394 E(ELEC)=-13808.284 | | E(HARM)=0.105 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=53.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-6798.073 grad(E)=48.959 E(BOND)=4780.387 E(ANGL)=276.919 | | E(DIHE)=690.969 E(IMPR)=72.281 E(VDW )=1130.423 E(ELEC)=-13807.923 | | E(HARM)=0.355 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=53.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10279.508 grad(E)=18.494 E(BOND)=1278.630 E(ANGL)=347.208 | | E(DIHE)=688.180 E(IMPR)=70.761 E(VDW )=1072.388 E(ELEC)=-13802.202 | | E(HARM)=9.269 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=52.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-10956.068 grad(E)=9.742 E(BOND)=677.893 E(ANGL)=337.632 | | E(DIHE)=687.130 E(IMPR)=67.410 E(VDW )=1029.415 E(ELEC)=-13817.711 | | E(HARM)=9.354 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=49.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-11060.341 grad(E)=11.896 E(BOND)=598.234 E(ANGL)=346.478 | | E(DIHE)=686.655 E(IMPR)=66.603 E(VDW )=1007.035 E(ELEC)=-13826.824 | | E(HARM)=10.507 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=48.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11409.129 grad(E)=7.880 E(BOND)=385.760 E(ANGL)=308.493 | | E(DIHE)=685.627 E(IMPR)=64.039 E(VDW )=953.292 E(ELEC)=-13860.816 | | E(HARM)=10.117 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=42.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-11460.656 grad(E)=9.260 E(BOND)=397.748 E(ANGL)=294.009 | | E(DIHE)=685.093 E(IMPR)=63.806 E(VDW )=926.724 E(ELEC)=-13879.834 | | E(HARM)=10.704 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=39.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11615.054 grad(E)=10.982 E(BOND)=435.263 E(ANGL)=234.309 | | E(DIHE)=682.464 E(IMPR)=69.817 E(VDW )=840.471 E(ELEC)=-13924.838 | | E(HARM)=15.006 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=30.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-11659.251 grad(E)=6.834 E(BOND)=337.065 E(ANGL)=248.234 | | E(DIHE)=683.293 E(IMPR)=67.803 E(VDW )=866.414 E(ELEC)=-13910.295 | | E(HARM)=13.242 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=33.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0003 ----------------------- | Etotal =-11809.142 grad(E)=4.477 E(BOND)=319.785 E(ANGL)=212.126 | | E(DIHE)=681.685 E(IMPR)=69.053 E(VDW )=814.461 E(ELEC)=-13951.622 | | E(HARM)=16.462 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=27.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-11832.768 grad(E)=5.929 E(BOND)=351.602 E(ANGL)=206.549 | | E(DIHE)=680.751 E(IMPR)=70.840 E(VDW )=787.566 E(ELEC)=-13975.320 | | E(HARM)=19.264 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=24.028 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-11961.528 grad(E)=6.147 E(BOND)=336.224 E(ANGL)=202.313 | | E(DIHE)=677.925 E(IMPR)=70.085 E(VDW )=738.544 E(ELEC)=-14033.782 | | E(HARM)=26.971 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=18.240 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11961.536 grad(E)=6.194 E(BOND)=336.850 E(ANGL)=202.505 | | E(DIHE)=677.902 E(IMPR)=70.105 E(VDW )=738.166 E(ELEC)=-14034.269 | | E(HARM)=27.051 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=18.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12054.278 grad(E)=5.691 E(BOND)=332.111 E(ANGL)=202.040 | | E(DIHE)=675.316 E(IMPR)=71.025 E(VDW )=700.594 E(ELEC)=-14087.756 | | E(HARM)=36.016 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=14.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-12061.588 grad(E)=4.526 E(BOND)=311.513 E(ANGL)=198.096 | | E(DIHE)=675.865 E(IMPR)=70.527 E(VDW )=708.078 E(ELEC)=-14076.491 | | E(HARM)=33.801 E(CDIH)=1.986 E(NCS )=0.000 E(NOE )=15.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-12136.475 grad(E)=3.294 E(BOND)=292.931 E(ANGL)=184.146 | | E(DIHE)=674.997 E(IMPR)=71.276 E(VDW )=691.974 E(ELEC)=-14104.887 | | E(HARM)=37.921 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=13.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-12142.957 grad(E)=4.244 E(BOND)=304.371 E(ANGL)=182.135 | | E(DIHE)=674.649 E(IMPR)=71.716 E(VDW )=685.915 E(ELEC)=-14116.125 | | E(HARM)=39.818 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=13.071 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12214.391 grad(E)=4.463 E(BOND)=320.016 E(ANGL)=174.852 | | E(DIHE)=672.720 E(IMPR)=75.310 E(VDW )=655.836 E(ELEC)=-14175.890 | | E(HARM)=50.344 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=11.036 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12214.396 grad(E)=4.501 E(BOND)=320.614 E(ANGL)=174.890 | | E(DIHE)=672.703 E(IMPR)=75.348 E(VDW )=655.595 E(ELEC)=-14176.399 | | E(HARM)=50.445 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=11.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-12309.790 grad(E)=3.594 E(BOND)=304.868 E(ANGL)=179.238 | | E(DIHE)=670.243 E(IMPR)=78.371 E(VDW )=627.124 E(ELEC)=-14245.430 | | E(HARM)=64.713 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=9.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-12322.184 grad(E)=4.968 E(BOND)=321.103 E(ANGL)=189.483 | | E(DIHE)=669.037 E(IMPR)=80.818 E(VDW )=614.004 E(ELEC)=-14280.882 | | E(HARM)=73.366 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=8.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12393.186 grad(E)=5.289 E(BOND)=331.030 E(ANGL)=216.154 | | E(DIHE)=665.483 E(IMPR)=92.239 E(VDW )=576.583 E(ELEC)=-14392.138 | | E(HARM)=106.953 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=8.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-12402.405 grad(E)=3.758 E(BOND)=307.676 E(ANGL)=205.867 | | E(DIHE)=666.334 E(IMPR)=88.785 E(VDW )=585.041 E(ELEC)=-14364.089 | | E(HARM)=97.564 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=8.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12448.923 grad(E)=3.332 E(BOND)=299.286 E(ANGL)=206.757 | | E(DIHE)=665.351 E(IMPR)=92.514 E(VDW )=572.809 E(ELEC)=-14406.402 | | E(HARM)=111.465 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12448.927 grad(E)=3.365 E(BOND)=299.569 E(ANGL)=206.829 | | E(DIHE)=665.342 E(IMPR)=92.556 E(VDW )=572.695 E(ELEC)=-14406.824 | | E(HARM)=111.613 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=8.227 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12496.703 grad(E)=2.751 E(BOND)=292.690 E(ANGL)=200.807 | | E(DIHE)=664.543 E(IMPR)=92.071 E(VDW )=565.938 E(ELEC)=-14443.052 | | E(HARM)=121.335 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=8.229 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-12501.977 grad(E)=3.644 E(BOND)=302.210 E(ANGL)=200.907 | | E(DIHE)=664.185 E(IMPR)=92.086 E(VDW )=563.152 E(ELEC)=-14459.693 | | E(HARM)=126.188 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=8.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12553.448 grad(E)=3.840 E(BOND)=309.442 E(ANGL)=194.795 | | E(DIHE)=662.835 E(IMPR)=92.366 E(VDW )=554.712 E(ELEC)=-14519.536 | | E(HARM)=142.587 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=8.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14328 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12696.034 grad(E)=3.846 E(BOND)=309.442 E(ANGL)=194.795 | | E(DIHE)=662.835 E(IMPR)=92.366 E(VDW )=554.712 E(ELEC)=-14519.536 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=8.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12705.097 grad(E)=3.152 E(BOND)=301.984 E(ANGL)=193.328 | | E(DIHE)=662.844 E(IMPR)=92.106 E(VDW )=554.746 E(ELEC)=-14519.422 | | E(HARM)=0.003 E(CDIH)=0.887 E(NCS )=0.000 E(NOE )=8.426 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12722.783 grad(E)=2.173 E(BOND)=289.136 E(ANGL)=188.903 | | E(DIHE)=662.885 E(IMPR)=91.010 E(VDW )=554.937 E(ELEC)=-14518.936 | | E(HARM)=0.096 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=8.448 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12736.952 grad(E)=1.648 E(BOND)=285.098 E(ANGL)=185.368 | | E(DIHE)=662.768 E(IMPR)=90.358 E(VDW )=554.588 E(ELEC)=-14524.438 | | E(HARM)=0.163 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=8.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-12747.646 grad(E)=2.380 E(BOND)=290.587 E(ANGL)=181.258 | | E(DIHE)=662.555 E(IMPR)=89.282 E(VDW )=554.029 E(ELEC)=-14534.967 | | E(HARM)=0.453 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-12768.207 grad(E)=2.977 E(BOND)=301.453 E(ANGL)=179.135 | | E(DIHE)=662.067 E(IMPR)=86.554 E(VDW )=554.703 E(ELEC)=-14562.823 | | E(HARM)=1.356 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=8.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= -0.0001 ----------------------- | Etotal =-12768.884 grad(E)=2.503 E(BOND)=296.717 E(ANGL)=178.933 | | E(DIHE)=662.140 E(IMPR)=86.904 E(VDW )=554.570 E(ELEC)=-14558.603 | | E(HARM)=1.173 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=8.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12800.579 grad(E)=2.024 E(BOND)=296.514 E(ANGL)=174.239 | | E(DIHE)=661.799 E(IMPR)=86.198 E(VDW )=554.470 E(ELEC)=-14585.907 | | E(HARM)=2.366 E(CDIH)=1.088 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12810.339 grad(E)=3.125 E(BOND)=310.877 E(ANGL)=173.167 | | E(DIHE)=661.493 E(IMPR)=86.157 E(VDW )=554.736 E(ELEC)=-14612.142 | | E(HARM)=4.119 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=8.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12866.540 grad(E)=2.976 E(BOND)=307.834 E(ANGL)=176.049 | | E(DIHE)=660.886 E(IMPR)=85.874 E(VDW )=555.604 E(ELEC)=-14673.288 | | E(HARM)=9.442 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=9.043 | | 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= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-12875.230 grad(E)=4.258 E(BOND)=321.854 E(ANGL)=182.268 | | E(DIHE)=660.571 E(IMPR)=86.539 E(VDW )=556.757 E(ELEC)=-14708.539 | | E(HARM)=13.705 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=9.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12939.123 grad(E)=3.293 E(BOND)=312.297 E(ANGL)=202.640 | | E(DIHE)=659.529 E(IMPR)=89.970 E(VDW )=561.753 E(ELEC)=-14806.632 | | E(HARM)=28.981 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=10.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12939.141 grad(E)=3.235 E(BOND)=311.672 E(ANGL)=202.097 | | E(DIHE)=659.546 E(IMPR)=89.891 E(VDW )=561.641 E(ELEC)=-14804.973 | | E(HARM)=28.671 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=10.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12981.430 grad(E)=2.727 E(BOND)=304.903 E(ANGL)=207.364 | | E(DIHE)=658.675 E(IMPR)=90.480 E(VDW )=564.169 E(ELEC)=-14858.903 | | E(HARM)=40.092 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=10.634 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12982.464 grad(E)=3.177 E(BOND)=308.961 E(ANGL)=209.144 | | E(DIHE)=658.523 E(IMPR)=90.635 E(VDW )=564.762 E(ELEC)=-14868.796 | | E(HARM)=42.434 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=10.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13028.266 grad(E)=3.087 E(BOND)=311.842 E(ANGL)=208.897 | | E(DIHE)=657.457 E(IMPR)=90.603 E(VDW )=568.976 E(ELEC)=-14936.748 | | E(HARM)=58.533 E(CDIH)=0.845 E(NCS )=0.000 E(NOE )=11.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13028.774 grad(E)=3.433 E(BOND)=315.832 E(ANGL)=209.640 | | E(DIHE)=657.340 E(IMPR)=90.656 E(VDW )=569.576 E(ELEC)=-14944.744 | | E(HARM)=60.641 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=11.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13080.627 grad(E)=2.936 E(BOND)=315.184 E(ANGL)=207.805 | | E(DIHE)=655.808 E(IMPR)=90.246 E(VDW )=576.226 E(ELEC)=-15022.004 | | E(HARM)=82.744 E(CDIH)=1.242 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13081.315 grad(E)=3.293 E(BOND)=319.130 E(ANGL)=208.953 | | E(DIHE)=655.627 E(IMPR)=90.296 E(VDW )=577.234 E(ELEC)=-15032.070 | | E(HARM)=85.941 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=12.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13132.445 grad(E)=3.217 E(BOND)=314.808 E(ANGL)=210.890 | | E(DIHE)=653.988 E(IMPR)=91.130 E(VDW )=585.425 E(ELEC)=-15116.900 | | E(HARM)=114.108 E(CDIH)=1.327 E(NCS )=0.000 E(NOE )=12.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13132.584 grad(E)=3.385 E(BOND)=316.459 E(ANGL)=211.491 | | E(DIHE)=653.905 E(IMPR)=91.233 E(VDW )=585.944 E(ELEC)=-15121.585 | | E(HARM)=115.804 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=12.817 | | 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= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13164.372 grad(E)=3.789 E(BOND)=329.011 E(ANGL)=220.262 | | E(DIHE)=652.049 E(IMPR)=93.586 E(VDW )=595.944 E(ELEC)=-15219.332 | | E(HARM)=149.587 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=12.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-13169.687 grad(E)=2.628 E(BOND)=314.925 E(ANGL)=215.495 | | E(DIHE)=652.537 E(IMPR)=92.757 E(VDW )=592.932 E(ELEC)=-15192.443 | | E(HARM)=139.759 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=12.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13198.315 grad(E)=2.237 E(BOND)=311.019 E(ANGL)=215.202 | | E(DIHE)=651.552 E(IMPR)=93.234 E(VDW )=594.464 E(ELEC)=-15231.157 | | E(HARM)=153.773 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=12.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-13200.869 grad(E)=2.939 E(BOND)=316.399 E(ANGL)=216.493 | | E(DIHE)=651.166 E(IMPR)=93.524 E(VDW )=595.233 E(ELEC)=-15246.729 | | E(HARM)=159.694 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=11.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13237.582 grad(E)=2.350 E(BOND)=313.781 E(ANGL)=219.109 | | E(DIHE)=649.601 E(IMPR)=94.614 E(VDW )=595.252 E(ELEC)=-15302.518 | | E(HARM)=180.315 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=10.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13238.704 grad(E)=2.759 E(BOND)=317.700 E(ANGL)=220.977 | | E(DIHE)=649.282 E(IMPR)=94.959 E(VDW )=595.413 E(ELEC)=-15314.136 | | E(HARM)=184.871 E(CDIH)=1.794 E(NCS )=0.000 E(NOE )=10.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13261.329 grad(E)=3.289 E(BOND)=324.076 E(ANGL)=233.305 | | E(DIHE)=646.991 E(IMPR)=96.586 E(VDW )=594.595 E(ELEC)=-15375.520 | | E(HARM)=207.090 E(CDIH)=2.383 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0002 ----------------------- | Etotal =-13263.983 grad(E)=2.402 E(BOND)=316.684 E(ANGL)=228.769 | | E(DIHE)=647.541 E(IMPR)=96.081 E(VDW )=594.649 E(ELEC)=-15360.520 | | E(HARM)=201.438 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=9.428 | | 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 464669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13285.484 grad(E)=1.855 E(BOND)=311.772 E(ANGL)=233.936 | | E(DIHE)=646.269 E(IMPR)=96.881 E(VDW )=592.806 E(ELEC)=-15390.796 | | E(HARM)=213.082 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=8.817 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13285.835 grad(E)=2.095 E(BOND)=313.103 E(ANGL)=235.213 | | E(DIHE)=646.089 E(IMPR)=97.027 E(VDW )=592.589 E(ELEC)=-15395.188 | | E(HARM)=214.838 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=8.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13303.912 grad(E)=1.995 E(BOND)=309.883 E(ANGL)=239.844 | | E(DIHE)=644.955 E(IMPR)=96.687 E(VDW )=590.555 E(ELEC)=-15419.784 | | E(HARM)=224.144 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=8.426 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13304.067 grad(E)=2.182 E(BOND)=310.794 E(ANGL)=240.615 | | E(DIHE)=644.843 E(IMPR)=96.672 E(VDW )=590.379 E(ELEC)=-15422.275 | | E(HARM)=225.123 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13324.960 grad(E)=1.925 E(BOND)=310.905 E(ANGL)=243.875 | | E(DIHE)=643.811 E(IMPR)=96.095 E(VDW )=588.576 E(ELEC)=-15452.613 | | E(HARM)=234.645 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=8.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13325.353 grad(E)=2.198 E(BOND)=313.039 E(ANGL)=244.918 | | E(DIHE)=643.654 E(IMPR)=96.046 E(VDW )=588.356 E(ELEC)=-15457.398 | | E(HARM)=236.225 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=8.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13343.966 grad(E)=2.518 E(BOND)=317.431 E(ANGL)=244.477 | | E(DIHE)=642.647 E(IMPR)=95.840 E(VDW )=587.060 E(ELEC)=-15487.611 | | E(HARM)=246.236 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=8.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13344.248 grad(E)=2.232 E(BOND)=315.197 E(ANGL)=244.116 | | E(DIHE)=642.753 E(IMPR)=95.840 E(VDW )=587.157 E(ELEC)=-15484.309 | | E(HARM)=245.082 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=8.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13368.554 grad(E)=1.737 E(BOND)=313.749 E(ANGL)=241.441 | | E(DIHE)=642.281 E(IMPR)=94.823 E(VDW )=587.652 E(ELEC)=-15511.365 | | E(HARM)=253.130 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=8.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13370.711 grad(E)=2.254 E(BOND)=318.416 E(ANGL)=242.041 | | E(DIHE)=642.112 E(IMPR)=94.503 E(VDW )=588.041 E(ELEC)=-15522.252 | | E(HARM)=256.645 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=8.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-13383.816 grad(E)=3.331 E(BOND)=333.141 E(ANGL)=241.158 | | E(DIHE)=641.701 E(IMPR)=92.836 E(VDW )=591.341 E(ELEC)=-15563.898 | | E(HARM)=268.109 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=8.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4776 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4776 atoms have been selected out of 4776 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1882 atoms have been selected out of 4776 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54369 -15.93050 -19.39185 velocity [A/ps] : 0.00582 -0.00929 -0.01297 ang. mom. [amu A/ps] : 510.31664 60800.85865 158054.18223 kin. ener. [Kcal/mol] : 0.08233 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54369 -15.93050 -19.39185 velocity [A/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)=-12253.323 E(kin)=1398.602 temperature=98.242 | | Etotal =-13651.925 grad(E)=3.378 E(BOND)=333.141 E(ANGL)=241.158 | | E(DIHE)=641.701 E(IMPR)=92.836 E(VDW )=591.341 E(ELEC)=-15563.898 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=8.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10983.565 E(kin)=1277.361 temperature=89.726 | | Etotal =-12260.926 grad(E)=16.395 E(BOND)=748.134 E(ANGL)=540.708 | | E(DIHE)=635.448 E(IMPR)=112.049 E(VDW )=585.982 E(ELEC)=-15374.219 | | E(HARM)=476.788 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=11.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11448.607 E(kin)=1219.546 temperature=85.665 | | Etotal =-12668.153 grad(E)=13.670 E(BOND)=596.061 E(ANGL)=447.347 | | E(DIHE)=638.246 E(IMPR)=102.691 E(VDW )=620.315 E(ELEC)=-15458.050 | | E(HARM)=368.457 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=13.286 | | 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)=400.326 E(kin)=144.891 temperature=10.178 | | Etotal =320.406 grad(E)=2.254 E(BOND)=76.731 E(ANGL)=70.381 | | E(DIHE)=2.932 E(IMPR)=5.700 E(VDW )=26.059 E(ELEC)=59.454 | | E(HARM)=166.999 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11147.625 E(kin)=1429.591 temperature=100.419 | | Etotal =-12577.217 grad(E)=15.693 E(BOND)=586.036 E(ANGL)=580.262 | | E(DIHE)=637.392 E(IMPR)=112.542 E(VDW )=667.136 E(ELEC)=-15623.755 | | E(HARM)=449.227 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=10.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11051.658 E(kin)=1456.280 temperature=102.294 | | Etotal =-12507.938 grad(E)=14.807 E(BOND)=629.070 E(ANGL)=517.999 | | E(DIHE)=634.869 E(IMPR)=112.197 E(VDW )=635.591 E(ELEC)=-15526.915 | | E(HARM)=471.858 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=13.450 | | 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)=51.232 E(kin)=94.150 temperature=6.613 | | Etotal =104.467 grad(E)=1.467 E(BOND)=64.126 E(ANGL)=49.719 | | E(DIHE)=2.106 E(IMPR)=1.515 E(VDW )=27.384 E(ELEC)=84.276 | | E(HARM)=20.108 E(CDIH)=0.680 E(NCS )=0.000 E(NOE )=1.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11250.132 E(kin)=1337.913 temperature=93.979 | | Etotal =-12588.045 grad(E)=14.238 E(BOND)=612.566 E(ANGL)=482.673 | | E(DIHE)=636.557 E(IMPR)=107.444 E(VDW )=627.953 E(ELEC)=-15492.483 | | E(HARM)=420.158 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=13.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=347.613 E(kin)=170.116 temperature=11.950 | | Etotal =251.404 grad(E)=1.985 E(BOND)=72.611 E(ANGL)=70.432 | | E(DIHE)=3.061 E(IMPR)=6.323 E(VDW )=27.799 E(ELEC)=80.649 | | E(HARM)=129.690 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=1.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11186.516 E(kin)=1506.100 temperature=105.793 | | Etotal =-12692.616 grad(E)=13.521 E(BOND)=599.221 E(ANGL)=446.440 | | E(DIHE)=649.835 E(IMPR)=116.408 E(VDW )=592.242 E(ELEC)=-15537.206 | | E(HARM)=425.439 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=11.974 | | 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)=-11161.678 E(kin)=1432.258 temperature=100.607 | | Etotal =-12593.936 grad(E)=14.437 E(BOND)=617.222 E(ANGL)=500.837 | | E(DIHE)=643.692 E(IMPR)=112.097 E(VDW )=625.954 E(ELEC)=-15538.160 | | E(HARM)=426.658 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=13.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.049 E(kin)=81.461 temperature=5.722 | | Etotal =80.144 grad(E)=1.250 E(BOND)=60.712 E(ANGL)=39.262 | | E(DIHE)=3.749 E(IMPR)=2.280 E(VDW )=23.328 E(ELEC)=34.161 | | E(HARM)=9.889 E(CDIH)=0.795 E(NCS )=0.000 E(NOE )=2.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11220.647 E(kin)=1369.362 temperature=96.188 | | Etotal =-12590.009 grad(E)=14.305 E(BOND)=614.118 E(ANGL)=488.728 | | E(DIHE)=638.936 E(IMPR)=108.995 E(VDW )=627.287 E(ELEC)=-15507.708 | | E(HARM)=422.324 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=13.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=287.061 E(kin)=153.242 temperature=10.764 | | Etotal =210.439 grad(E)=1.777 E(BOND)=68.908 E(ANGL)=62.404 | | E(DIHE)=4.716 E(IMPR)=5.762 E(VDW )=26.410 E(ELEC)=72.033 | | E(HARM)=106.089 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=2.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11255.842 E(kin)=1360.570 temperature=95.571 | | Etotal =-12616.412 grad(E)=14.694 E(BOND)=640.164 E(ANGL)=479.730 | | E(DIHE)=650.465 E(IMPR)=106.595 E(VDW )=662.661 E(ELEC)=-15576.608 | | E(HARM)=407.714 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=10.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11233.776 E(kin)=1433.258 temperature=100.677 | | Etotal =-12667.033 grad(E)=14.292 E(BOND)=602.385 E(ANGL)=469.013 | | E(DIHE)=650.611 E(IMPR)=113.472 E(VDW )=613.951 E(ELEC)=-15555.326 | | E(HARM)=424.206 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=11.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.384 E(kin)=58.706 temperature=4.124 | | Etotal =55.248 grad(E)=0.828 E(BOND)=41.226 E(ANGL)=22.463 | | E(DIHE)=0.906 E(IMPR)=3.801 E(VDW )=21.871 E(ELEC)=16.418 | | E(HARM)=8.879 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=0.807 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11223.929 E(kin)=1385.336 temperature=97.311 | | Etotal =-12609.265 grad(E)=14.302 E(BOND)=611.185 E(ANGL)=483.799 | | E(DIHE)=641.854 E(IMPR)=110.114 E(VDW )=623.953 E(ELEC)=-15519.613 | | E(HARM)=422.795 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=12.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.802 E(kin)=138.706 temperature=9.743 | | Etotal =187.321 grad(E)=1.593 E(BOND)=63.340 E(ANGL)=55.855 | | E(DIHE)=6.515 E(IMPR)=5.681 E(VDW )=26.001 E(ELEC)=66.213 | | E(HARM)=91.987 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=2.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54569 -15.92769 -19.39201 velocity [A/ps] : -0.00589 0.00139 0.01435 ang. mom. [amu A/ps] : -48493.76942 -75379.45188 18998.66718 kin. ener. [Kcal/mol] : 0.06924 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: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1882 atoms have been selected out of 4776 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54569 -15.92769 -19.39201 velocity [A/ps] : 0.03213 0.01328 0.01073 ang. mom. [amu A/ps] : -12788.95533 -16502.30815 74434.87453 kin. ener. [Kcal/mol] : 0.37779 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54569 -15.92769 -19.39201 velocity [A/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)=-10152.135 E(kin)=2871.990 temperature=201.738 | | Etotal =-13024.125 grad(E)=14.424 E(BOND)=640.164 E(ANGL)=479.730 | | E(DIHE)=650.465 E(IMPR)=106.595 E(VDW )=662.661 E(ELEC)=-15576.608 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=10.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8312.180 E(kin)=2650.846 temperature=186.204 | | Etotal =-10963.026 grad(E)=23.452 E(BOND)=1219.671 E(ANGL)=840.792 | | E(DIHE)=639.272 E(IMPR)=134.978 E(VDW )=548.517 E(ELEC)=-15252.793 | | E(HARM)=888.204 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=15.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9046.918 E(kin)=2545.208 temperature=178.784 | | Etotal =-11592.126 grad(E)=21.186 E(BOND)=1016.731 E(ANGL)=744.148 | | E(DIHE)=647.622 E(IMPR)=119.844 E(VDW )=665.266 E(ELEC)=-15493.882 | | E(HARM)=686.849 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=16.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=591.868 E(kin)=169.161 temperature=11.882 | | Etotal =500.047 grad(E)=1.767 E(BOND)=105.392 E(ANGL)=82.848 | | E(DIHE)=3.851 E(IMPR)=6.231 E(VDW )=78.104 E(ELEC)=143.066 | | E(HARM)=298.677 E(CDIH)=1.145 E(NCS )=0.000 E(NOE )=3.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8376.429 E(kin)=2865.520 temperature=201.284 | | Etotal =-11241.950 grad(E)=23.620 E(BOND)=1063.774 E(ANGL)=906.469 | | E(DIHE)=639.259 E(IMPR)=128.281 E(VDW )=737.085 E(ELEC)=-15514.729 | | E(HARM)=774.945 E(CDIH)=6.592 E(NCS )=0.000 E(NOE )=16.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8312.907 E(kin)=2865.008 temperature=201.248 | | Etotal =-11177.915 grad(E)=22.730 E(BOND)=1111.429 E(ANGL)=838.897 | | E(DIHE)=640.313 E(IMPR)=133.237 E(VDW )=642.946 E(ELEC)=-15386.075 | | E(HARM)=819.416 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=16.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.603 E(kin)=96.501 temperature=6.779 | | Etotal =99.729 grad(E)=0.968 E(BOND)=65.191 E(ANGL)=50.422 | | E(DIHE)=1.907 E(IMPR)=3.058 E(VDW )=47.567 E(ELEC)=85.208 | | E(HARM)=24.006 E(CDIH)=1.083 E(NCS )=0.000 E(NOE )=1.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8679.912 E(kin)=2705.108 temperature=190.016 | | Etotal =-11385.020 grad(E)=21.958 E(BOND)=1064.080 E(ANGL)=791.522 | | E(DIHE)=643.968 E(IMPR)=126.541 E(VDW )=654.106 E(ELEC)=-15439.978 | | E(HARM)=753.132 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=16.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=557.006 E(kin)=211.026 temperature=14.823 | | Etotal =415.799 grad(E)=1.620 E(BOND)=99.602 E(ANGL)=83.351 | | E(DIHE)=4.753 E(IMPR)=8.303 E(VDW )=65.620 E(ELEC)=129.498 | | E(HARM)=222.004 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=2.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8384.497 E(kin)=2821.096 temperature=198.163 | | Etotal =-11205.593 grad(E)=22.717 E(BOND)=1079.800 E(ANGL)=827.420 | | E(DIHE)=649.023 E(IMPR)=132.614 E(VDW )=650.826 E(ELEC)=-15372.979 | | E(HARM)=802.245 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=16.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8402.706 E(kin)=2846.700 temperature=199.962 | | Etotal =-11249.405 grad(E)=22.511 E(BOND)=1097.626 E(ANGL)=824.694 | | E(DIHE)=644.331 E(IMPR)=125.091 E(VDW )=695.378 E(ELEC)=-15431.866 | | E(HARM)=770.880 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=19.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.313 E(kin)=83.167 temperature=5.842 | | Etotal =80.732 grad(E)=0.831 E(BOND)=66.854 E(ANGL)=38.426 | | E(DIHE)=3.162 E(IMPR)=5.916 E(VDW )=40.150 E(ELEC)=46.963 | | E(HARM)=14.731 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8587.510 E(kin)=2752.305 temperature=193.331 | | Etotal =-11339.815 grad(E)=22.142 E(BOND)=1075.262 E(ANGL)=802.580 | | E(DIHE)=644.089 E(IMPR)=126.057 E(VDW )=667.863 E(ELEC)=-15437.274 | | E(HARM)=759.048 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=17.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=473.267 E(kin)=190.916 temperature=13.411 | | Etotal =348.596 grad(E)=1.431 E(BOND)=91.398 E(ANGL)=73.269 | | E(DIHE)=4.292 E(IMPR)=7.622 E(VDW )=61.535 E(ELEC)=109.223 | | E(HARM)=181.658 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=3.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8434.742 E(kin)=2892.706 temperature=203.193 | | Etotal =-11327.448 grad(E)=21.634 E(BOND)=1066.238 E(ANGL)=740.991 | | E(DIHE)=657.573 E(IMPR)=125.908 E(VDW )=677.053 E(ELEC)=-15355.483 | | E(HARM)=735.891 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=17.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8387.412 E(kin)=2857.119 temperature=200.693 | | Etotal =-11244.531 grad(E)=22.520 E(BOND)=1100.819 E(ANGL)=805.314 | | E(DIHE)=652.692 E(IMPR)=133.201 E(VDW )=681.523 E(ELEC)=-15415.068 | | E(HARM)=772.206 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=18.840 | | 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)=17.697 E(kin)=58.084 temperature=4.080 | | Etotal =60.700 grad(E)=0.563 E(BOND)=48.017 E(ANGL)=31.177 | | E(DIHE)=2.017 E(IMPR)=2.347 E(VDW )=14.739 E(ELEC)=41.247 | | E(HARM)=29.702 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=1.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8537.486 E(kin)=2778.509 temperature=195.172 | | Etotal =-11315.994 grad(E)=22.236 E(BOND)=1081.651 E(ANGL)=803.263 | | E(DIHE)=646.240 E(IMPR)=127.843 E(VDW )=671.278 E(ELEC)=-15431.723 | | E(HARM)=762.337 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=17.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=419.013 E(kin)=173.896 temperature=12.215 | | Etotal =306.207 grad(E)=1.281 E(BOND)=83.451 E(ANGL)=65.350 | | E(DIHE)=5.358 E(IMPR)=7.383 E(VDW )=54.122 E(ELEC)=97.288 | | E(HARM)=158.122 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=2.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54962 -15.93044 -19.39244 velocity [A/ps] : 0.01070 0.05002 -0.02431 ang. mom. [amu A/ps] : 61281.51543-125763.51793 -33647.71967 kin. ener. [Kcal/mol] : 0.91526 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: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1882 atoms have been selected out of 4776 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54962 -15.93044 -19.39244 velocity [A/ps] : -0.00710 0.00784 -0.02535 ang. mom. [amu A/ps] : -27925.13067 56181.10093 68040.97413 kin. ener. [Kcal/mol] : 0.21527 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54962 -15.93044 -19.39244 velocity [A/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)=-7684.794 E(kin)=4378.545 temperature=307.563 | | Etotal =-12063.339 grad(E)=21.206 E(BOND)=1066.238 E(ANGL)=740.991 | | E(DIHE)=657.573 E(IMPR)=125.908 E(VDW )=677.053 E(ELEC)=-15355.483 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=17.091 | | 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 465973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5368.648 E(kin)=4101.191 temperature=288.081 | | Etotal =-9469.839 grad(E)=29.489 E(BOND)=1736.702 E(ANGL)=1215.246 | | E(DIHE)=649.554 E(IMPR)=155.963 E(VDW )=568.253 E(ELEC)=-15068.449 | | E(HARM)=1245.281 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=21.872 | | 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)=-6323.440 E(kin)=3890.493 temperature=273.281 | | Etotal =-10213.932 grad(E)=27.113 E(BOND)=1472.432 E(ANGL)=1076.571 | | E(DIHE)=652.489 E(IMPR)=139.055 E(VDW )=646.692 E(ELEC)=-15187.989 | | E(HARM)=958.367 E(CDIH)=8.538 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=772.679 E(kin)=212.929 temperature=14.957 | | Etotal =671.290 grad(E)=1.790 E(BOND)=122.040 E(ANGL)=116.506 | | E(DIHE)=3.256 E(IMPR)=9.612 E(VDW )=69.342 E(ELEC)=124.251 | | E(HARM)=413.823 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5455.459 E(kin)=4318.793 temperature=303.366 | | Etotal =-9774.252 grad(E)=29.365 E(BOND)=1582.807 E(ANGL)=1240.078 | | E(DIHE)=644.346 E(IMPR)=139.622 E(VDW )=785.809 E(ELEC)=-15301.952 | | E(HARM)=1105.305 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=22.187 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5419.840 E(kin)=4291.529 temperature=301.451 | | Etotal =-9711.370 grad(E)=28.693 E(BOND)=1603.694 E(ANGL)=1182.549 | | E(DIHE)=646.022 E(IMPR)=142.494 E(VDW )=672.406 E(ELEC)=-15113.219 | | E(HARM)=1123.453 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=21.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.821 E(kin)=95.481 temperature=6.707 | | Etotal =96.668 grad(E)=0.911 E(BOND)=75.962 E(ANGL)=62.723 | | E(DIHE)=2.815 E(IMPR)=5.309 E(VDW )=63.225 E(ELEC)=84.631 | | E(HARM)=30.609 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=1.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5871.640 E(kin)=4091.011 temperature=287.366 | | Etotal =-9962.651 grad(E)=27.903 E(BOND)=1538.063 E(ANGL)=1129.560 | | E(DIHE)=649.256 E(IMPR)=140.775 E(VDW )=659.549 E(ELEC)=-15150.604 | | E(HARM)=1040.910 E(CDIH)=9.019 E(NCS )=0.000 E(NOE )=20.822 | | 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)=709.398 E(kin)=259.683 temperature=18.241 | | Etotal =541.415 grad(E)=1.625 E(BOND)=120.994 E(ANGL)=107.526 | | E(DIHE)=4.441 E(IMPR)=7.952 E(VDW )=67.588 E(ELEC)=112.686 | | E(HARM)=304.806 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5539.319 E(kin)=4229.770 temperature=297.113 | | Etotal =-9769.089 grad(E)=28.243 E(BOND)=1548.021 E(ANGL)=1183.399 | | E(DIHE)=650.808 E(IMPR)=140.891 E(VDW )=612.477 E(ELEC)=-15077.587 | | E(HARM)=1136.886 E(CDIH)=10.547 E(NCS )=0.000 E(NOE )=25.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5516.088 E(kin)=4281.019 temperature=300.713 | | Etotal =-9797.106 grad(E)=28.466 E(BOND)=1580.519 E(ANGL)=1164.106 | | E(DIHE)=649.156 E(IMPR)=137.659 E(VDW )=674.710 E(ELEC)=-15124.327 | | E(HARM)=1091.042 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=21.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.297 E(kin)=78.195 temperature=5.493 | | Etotal =76.762 grad(E)=0.696 E(BOND)=58.455 E(ANGL)=51.054 | | E(DIHE)=4.879 E(IMPR)=2.641 E(VDW )=68.869 E(ELEC)=78.263 | | E(HARM)=20.405 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=3.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5753.123 E(kin)=4154.347 temperature=291.815 | | Etotal =-9907.469 grad(E)=28.091 E(BOND)=1552.215 E(ANGL)=1141.075 | | E(DIHE)=649.222 E(IMPR)=139.736 E(VDW )=664.602 E(ELEC)=-15141.845 | | E(HARM)=1057.621 E(CDIH)=8.894 E(NCS )=0.000 E(NOE )=21.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=603.134 E(kin)=234.559 temperature=16.476 | | Etotal =451.081 grad(E)=1.412 E(BOND)=106.298 E(ANGL)=94.031 | | E(DIHE)=4.592 E(IMPR)=6.829 E(VDW )=68.392 E(ELEC)=103.250 | | E(HARM)=250.270 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=3.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5677.505 E(kin)=4443.558 temperature=312.130 | | Etotal =-10121.064 grad(E)=26.845 E(BOND)=1494.501 E(ANGL)=1075.766 | | E(DIHE)=661.306 E(IMPR)=136.640 E(VDW )=711.421 E(ELEC)=-15230.651 | | E(HARM)=1002.534 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=22.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5560.152 E(kin)=4298.549 temperature=301.944 | | Etotal =-9858.701 grad(E)=28.401 E(BOND)=1578.648 E(ANGL)=1167.307 | | E(DIHE)=656.138 E(IMPR)=143.994 E(VDW )=661.088 E(ELEC)=-15192.082 | | E(HARM)=1096.314 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=21.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.693 E(kin)=75.593 temperature=5.310 | | Etotal =102.589 grad(E)=0.720 E(BOND)=63.306 E(ANGL)=44.950 | | E(DIHE)=2.391 E(IMPR)=6.367 E(VDW )=38.358 E(ELEC)=60.988 | | E(HARM)=46.703 E(CDIH)=2.506 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5704.880 E(kin)=4190.398 temperature=294.347 | | Etotal =-9895.277 grad(E)=28.168 E(BOND)=1558.823 E(ANGL)=1147.633 | | E(DIHE)=650.951 E(IMPR)=140.801 E(VDW )=663.724 E(ELEC)=-15154.404 | | E(HARM)=1067.294 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=21.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=529.578 E(kin)=215.849 temperature=15.162 | | Etotal =394.566 grad(E)=1.281 E(BOND)=98.017 E(ANGL)=85.238 | | E(DIHE)=5.119 E(IMPR)=6.965 E(VDW )=62.276 E(ELEC)=96.946 | | E(HARM)=218.637 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54760 -15.92900 -19.39116 velocity [A/ps] : 0.00450 0.02570 0.03710 ang. mom. [amu A/ps] : 201252.38817 -69954.54784 95433.72857 kin. ener. [Kcal/mol] : 0.58695 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: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1882 atoms have been selected out of 4776 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54760 -15.92900 -19.39116 velocity [A/ps] : 0.02795 0.00856 0.02984 ang. mom. [amu A/ps] : 221042.34839 -2268.52738 -93951.11715 kin. ener. [Kcal/mol] : 0.49791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54760 -15.92900 -19.39116 velocity [A/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)=-5541.327 E(kin)=5582.270 temperature=392.117 | | Etotal =-11123.597 grad(E)=26.409 E(BOND)=1494.501 E(ANGL)=1075.766 | | E(DIHE)=661.306 E(IMPR)=136.640 E(VDW )=711.421 E(ELEC)=-15230.651 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=22.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2512.112 E(kin)=5583.341 temperature=392.192 | | Etotal =-8095.453 grad(E)=33.874 E(BOND)=2112.813 E(ANGL)=1544.809 | | E(DIHE)=660.119 E(IMPR)=166.758 E(VDW )=551.757 E(ELEC)=-14730.139 | | E(HARM)=1562.784 E(CDIH)=10.168 E(NCS )=0.000 E(NOE )=25.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3781.993 E(kin)=5200.520 temperature=365.302 | | Etotal =-8982.513 grad(E)=31.950 E(BOND)=1923.948 E(ANGL)=1397.073 | | E(DIHE)=661.177 E(IMPR)=147.359 E(VDW )=701.440 E(ELEC)=-15042.376 | | E(HARM)=1194.874 E(CDIH)=9.064 E(NCS )=0.000 E(NOE )=24.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=986.611 E(kin)=236.540 temperature=16.615 | | Etotal =859.007 grad(E)=1.813 E(BOND)=154.772 E(ANGL)=126.024 | | E(DIHE)=2.169 E(IMPR)=8.758 E(VDW )=107.143 E(ELEC)=189.312 | | E(HARM)=527.264 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=1.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2592.657 E(kin)=5634.223 temperature=395.766 | | Etotal =-8226.881 grad(E)=34.587 E(BOND)=2157.258 E(ANGL)=1598.165 | | E(DIHE)=654.045 E(IMPR)=132.358 E(VDW )=777.527 E(ELEC)=-15033.243 | | E(HARM)=1451.392 E(CDIH)=12.562 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2549.963 E(kin)=5710.531 temperature=401.126 | | Etotal =-8260.495 grad(E)=33.883 E(BOND)=2109.981 E(ANGL)=1525.631 | | E(DIHE)=662.837 E(IMPR)=151.828 E(VDW )=633.251 E(ELEC)=-14806.133 | | E(HARM)=1428.406 E(CDIH)=10.006 E(NCS )=0.000 E(NOE )=23.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.743 E(kin)=72.784 temperature=5.113 | | Etotal =82.291 grad(E)=0.628 E(BOND)=47.267 E(ANGL)=62.995 | | E(DIHE)=5.446 E(IMPR)=12.481 E(VDW )=77.453 E(ELEC)=87.684 | | E(HARM)=38.735 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=3.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3165.978 E(kin)=5455.526 temperature=383.214 | | Etotal =-8621.504 grad(E)=32.917 E(BOND)=2016.964 E(ANGL)=1461.352 | | E(DIHE)=662.007 E(IMPR)=149.593 E(VDW )=667.345 E(ELEC)=-14924.254 | | E(HARM)=1311.640 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=24.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=931.247 E(kin)=309.277 temperature=21.725 | | Etotal =708.985 grad(E)=1.666 E(BOND)=147.466 E(ANGL)=118.562 | | E(DIHE)=4.227 E(IMPR)=11.011 E(VDW )=99.508 E(ELEC)=188.988 | | E(HARM)=391.648 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=3.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2635.302 E(kin)=5678.080 temperature=398.847 | | Etotal =-8313.382 grad(E)=33.579 E(BOND)=2089.892 E(ANGL)=1500.098 | | E(DIHE)=659.036 E(IMPR)=156.857 E(VDW )=669.283 E(ELEC)=-14814.132 | | E(HARM)=1392.932 E(CDIH)=12.512 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.550 E(kin)=5700.839 temperature=400.446 | | Etotal =-8325.389 grad(E)=33.748 E(BOND)=2103.652 E(ANGL)=1508.186 | | E(DIHE)=652.749 E(IMPR)=137.263 E(VDW )=713.262 E(ELEC)=-14858.125 | | E(HARM)=1379.361 E(CDIH)=11.444 E(NCS )=0.000 E(NOE )=26.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.900 E(kin)=68.170 temperature=4.788 | | Etotal =67.778 grad(E)=0.656 E(BOND)=45.659 E(ANGL)=50.322 | | E(DIHE)=4.636 E(IMPR)=7.361 E(VDW )=33.545 E(ELEC)=76.546 | | E(HARM)=30.647 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=2.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2985.502 E(kin)=5537.297 temperature=388.958 | | Etotal =-8522.799 grad(E)=33.194 E(BOND)=2045.860 E(ANGL)=1476.963 | | E(DIHE)=658.921 E(IMPR)=145.483 E(VDW )=682.651 E(ELEC)=-14902.211 | | E(HARM)=1334.214 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=25.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=802.094 E(kin)=280.518 temperature=19.704 | | Etotal =596.761 grad(E)=1.465 E(BOND)=129.855 E(ANGL)=103.455 | | E(DIHE)=6.174 E(IMPR)=11.518 E(VDW )=86.283 E(ELEC)=163.511 | | E(HARM)=321.855 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=3.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2660.157 E(kin)=5841.821 temperature=410.349 | | Etotal =-8501.978 grad(E)=32.653 E(BOND)=1968.822 E(ANGL)=1435.581 | | E(DIHE)=663.596 E(IMPR)=139.721 E(VDW )=672.083 E(ELEC)=-14763.946 | | E(HARM)=1345.996 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=26.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2599.499 E(kin)=5703.149 temperature=400.608 | | Etotal =-8302.649 grad(E)=33.704 E(BOND)=2090.811 E(ANGL)=1498.512 | | E(DIHE)=658.073 E(IMPR)=154.729 E(VDW )=657.782 E(ELEC)=-14797.582 | | E(HARM)=1396.899 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=24.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.656 E(kin)=67.886 temperature=4.769 | | Etotal =78.121 grad(E)=0.604 E(BOND)=44.249 E(ANGL)=48.484 | | E(DIHE)=5.421 E(IMPR)=9.066 E(VDW )=17.860 E(ELEC)=42.362 | | E(HARM)=37.160 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=4.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2889.001 E(kin)=5578.760 temperature=391.870 | | Etotal =-8467.761 grad(E)=33.321 E(BOND)=2057.098 E(ANGL)=1482.350 | | E(DIHE)=658.709 E(IMPR)=147.795 E(VDW )=676.434 E(ELEC)=-14876.054 | | E(HARM)=1349.885 E(CDIH)=11.043 E(NCS )=0.000 E(NOE )=24.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=714.614 E(kin)=255.592 temperature=17.954 | | Etotal =526.978 grad(E)=1.323 E(BOND)=116.255 E(ANGL)=93.284 | | E(DIHE)=6.006 E(IMPR)=11.665 E(VDW )=76.022 E(ELEC)=150.177 | | E(HARM)=280.669 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=3.459 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54683 -15.92592 -19.38971 velocity [A/ps] : 0.00917 0.06293 0.01025 ang. mom. [amu A/ps] : 93288.70421 29203.04293-124551.31367 kin. ener. [Kcal/mol] : 1.18415 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: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1882 atoms have been selected out of 4776 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54683 -15.92592 -19.38971 velocity [A/ps] : -0.00544 -0.01373 0.00821 ang. mom. [amu A/ps] : -26745.18474 67903.45431 -16220.98543 kin. ener. [Kcal/mol] : 0.08148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54683 -15.92592 -19.38971 velocity [A/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)=-2561.027 E(kin)=7286.947 temperature=511.859 | | Etotal =-9847.974 grad(E)=32.104 E(BOND)=1968.822 E(ANGL)=1435.581 | | E(DIHE)=663.596 E(IMPR)=139.721 E(VDW )=672.083 E(ELEC)=-14763.946 | | E(HARM)=0.000 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=26.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=499.450 E(kin)=6938.325 temperature=487.371 | | Etotal =-6438.876 grad(E)=38.645 E(BOND)=2687.753 E(ANGL)=1904.055 | | E(DIHE)=671.982 E(IMPR)=174.999 E(VDW )=532.985 E(ELEC)=-14278.605 | | E(HARM)=1824.729 E(CDIH)=19.474 E(NCS )=0.000 E(NOE )=23.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-892.592 E(kin)=6612.146 temperature=464.459 | | Etotal =-7504.739 grad(E)=36.601 E(BOND)=2428.583 E(ANGL)=1763.903 | | E(DIHE)=664.758 E(IMPR)=151.402 E(VDW )=642.824 E(ELEC)=-14581.027 | | E(HARM)=1388.601 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=23.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1036.092 E(kin)=245.121 temperature=17.218 | | Etotal =963.443 grad(E)=1.708 E(BOND)=179.228 E(ANGL)=145.170 | | E(DIHE)=5.888 E(IMPR)=11.580 E(VDW )=66.517 E(ELEC)=143.370 | | E(HARM)=613.236 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=3.033 | | 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 465945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=492.006 E(kin)=7028.115 temperature=493.678 | | Etotal =-6536.109 grad(E)=39.389 E(BOND)=2684.493 E(ANGL)=2008.164 | | E(DIHE)=663.060 E(IMPR)=171.505 E(VDW )=761.665 E(ELEC)=-14638.842 | | E(HARM)=1772.395 E(CDIH)=11.927 E(NCS )=0.000 E(NOE )=29.525 | | 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 50 steps ----------------------------- | E(kin)+E(total)=484.235 E(kin)=7123.739 temperature=500.395 | | Etotal =-6639.505 grad(E)=38.448 E(BOND)=2638.491 E(ANGL)=1942.353 | | E(DIHE)=669.020 E(IMPR)=174.541 E(VDW )=603.782 E(ELEC)=-14419.300 | | E(HARM)=1710.929 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=27.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.999 E(kin)=111.038 temperature=7.800 | | Etotal =113.071 grad(E)=0.847 E(BOND)=78.480 E(ANGL)=69.361 | | E(DIHE)=2.765 E(IMPR)=2.382 E(VDW )=79.311 E(ELEC)=94.382 | | E(HARM)=51.645 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=3.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-204.179 E(kin)=6867.943 temperature=482.427 | | Etotal =-7072.122 grad(E)=37.525 E(BOND)=2533.537 E(ANGL)=1853.128 | | E(DIHE)=666.889 E(IMPR)=162.972 E(VDW )=623.303 E(ELEC)=-14500.163 | | E(HARM)=1549.765 E(CDIH)=12.875 E(NCS )=0.000 E(NOE )=25.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1005.619 E(kin)=318.808 temperature=22.394 | | Etotal =810.963 grad(E)=1.634 E(BOND)=173.655 E(ANGL)=144.582 | | E(DIHE)=5.069 E(IMPR)=14.274 E(VDW )=75.752 E(ELEC)=145.843 | | E(HARM)=464.044 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=3.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=320.380 E(kin)=7135.940 temperature=501.252 | | Etotal =-6815.560 grad(E)=38.189 E(BOND)=2590.948 E(ANGL)=1850.554 | | E(DIHE)=664.006 E(IMPR)=171.564 E(VDW )=640.941 E(ELEC)=-14427.306 | | E(HARM)=1644.745 E(CDIH)=16.338 E(NCS )=0.000 E(NOE )=32.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=349.668 E(kin)=7147.098 temperature=502.036 | | Etotal =-6797.429 grad(E)=38.359 E(BOND)=2632.669 E(ANGL)=1906.979 | | E(DIHE)=662.035 E(IMPR)=161.359 E(VDW )=696.740 E(ELEC)=-14546.104 | | E(HARM)=1642.854 E(CDIH)=14.659 E(NCS )=0.000 E(NOE )=31.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.234 E(kin)=91.204 temperature=6.406 | | Etotal =94.000 grad(E)=0.625 E(BOND)=65.871 E(ANGL)=67.919 | | E(DIHE)=3.015 E(IMPR)=7.087 E(VDW )=39.538 E(ELEC)=69.321 | | E(HARM)=39.313 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=3.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19.563 E(kin)=6960.994 temperature=488.963 | | Etotal =-6980.558 grad(E)=37.803 E(BOND)=2566.581 E(ANGL)=1871.078 | | E(DIHE)=665.271 E(IMPR)=162.434 E(VDW )=647.782 E(ELEC)=-14515.477 | | E(HARM)=1580.795 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=27.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=862.521 E(kin)=296.393 temperature=20.820 | | Etotal =676.871 grad(E)=1.437 E(BOND)=154.060 E(ANGL)=126.957 | | E(DIHE)=5.040 E(IMPR)=12.375 E(VDW )=74.466 E(ELEC)=127.479 | | E(HARM)=382.098 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 467065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=276.889 E(kin)=7279.428 temperature=511.331 | | Etotal =-7002.539 grad(E)=37.235 E(BOND)=2568.283 E(ANGL)=1830.191 | | E(DIHE)=661.973 E(IMPR)=159.810 E(VDW )=631.594 E(ELEC)=-14450.839 | | E(HARM)=1552.979 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=31.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=340.375 E(kin)=7128.870 temperature=500.755 | | Etotal =-6788.495 grad(E)=38.237 E(BOND)=2610.479 E(ANGL)=1892.421 | | E(DIHE)=664.779 E(IMPR)=169.204 E(VDW )=609.970 E(ELEC)=-14416.123 | | E(HARM)=1630.823 E(CDIH)=15.595 E(NCS )=0.000 E(NOE )=34.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.769 E(kin)=83.697 temperature=5.879 | | Etotal =91.111 grad(E)=0.668 E(BOND)=55.003 E(ANGL)=62.252 | | E(DIHE)=3.757 E(IMPR)=6.757 E(VDW )=15.406 E(ELEC)=44.524 | | E(HARM)=35.292 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=2.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=70.422 E(kin)=7002.963 temperature=491.911 | | Etotal =-6932.542 grad(E)=37.911 E(BOND)=2577.555 E(ANGL)=1876.414 | | E(DIHE)=665.148 E(IMPR)=164.127 E(VDW )=638.329 E(ELEC)=-14490.638 | | E(HARM)=1593.302 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=29.221 | | 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 200 steps ----------------------- | E(kin)+E(total)=763.145 E(kin)=270.041 temperature=18.969 | | Etotal =593.808 grad(E)=1.302 E(BOND)=137.544 E(ANGL)=114.642 | | E(DIHE)=4.756 E(IMPR)=11.613 E(VDW )=66.980 E(ELEC)=120.560 | | E(HARM)=332.084 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.04489 0.02085 0.00184 ang. mom. [amu A/ps] : -79177.10602 252968.88069-119578.54821 kin. ener. [Kcal/mol] : 0.70016 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: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4776 SELRPN: 0 atoms have been selected out of 4776 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.04726 -0.00314 -0.01705 ang. mom. [amu A/ps] : 202152.16529 -16300.84650 52741.63685 kin. ener. [Kcal/mol] : 0.72314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 12496 exclusions, 4287 interactions(1-4) and 8209 GB exclusions NBONDS: found 466757 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)=-136.658 E(kin)=7094.914 temperature=498.370 | | Etotal =-7231.572 grad(E)=36.793 E(BOND)=2568.283 E(ANGL)=1830.191 | | E(DIHE)=1985.919 E(IMPR)=159.810 E(VDW )=631.594 E(ELEC)=-14450.839 | | E(HARM)=0.000 E(CDIH)=11.886 E(NCS )=0.000 E(NOE )=31.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-62.771 E(kin)=7201.445 temperature=505.853 | | Etotal =-7264.216 grad(E)=36.852 E(BOND)=2410.459 E(ANGL)=2024.880 | | E(DIHE)=1672.541 E(IMPR)=191.968 E(VDW )=429.730 E(ELEC)=-14051.031 | | E(HARM)=0.000 E(CDIH)=15.942 E(NCS )=0.000 E(NOE )=41.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-65.478 E(kin)=7111.651 temperature=499.546 | | Etotal =-7177.129 grad(E)=36.990 E(BOND)=2472.770 E(ANGL)=1954.122 | | E(DIHE)=1785.597 E(IMPR)=181.019 E(VDW )=625.084 E(ELEC)=-14251.051 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=37.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.638 E(kin)=103.491 temperature=7.270 | | Etotal =115.342 grad(E)=0.510 E(BOND)=75.038 E(ANGL)=60.881 | | E(DIHE)=88.948 E(IMPR)=7.533 E(VDW )=80.803 E(ELEC)=146.324 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=10.164 | | 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 466403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-365.344 E(kin)=7106.562 temperature=499.188 | | Etotal =-7471.906 grad(E)=37.082 E(BOND)=2367.877 E(ANGL)=2103.775 | | E(DIHE)=1611.272 E(IMPR)=194.685 E(VDW )=307.500 E(ELEC)=-14117.264 | | E(HARM)=0.000 E(CDIH)=20.427 E(NCS )=0.000 E(NOE )=39.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-209.286 E(kin)=7154.853 temperature=502.580 | | Etotal =-7364.138 grad(E)=36.805 E(BOND)=2432.848 E(ANGL)=2034.931 | | E(DIHE)=1627.202 E(IMPR)=188.638 E(VDW )=369.541 E(ELEC)=-14075.347 | | E(HARM)=0.000 E(CDIH)=16.955 E(NCS )=0.000 E(NOE )=41.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.002 E(kin)=73.503 temperature=5.163 | | Etotal =109.221 grad(E)=0.360 E(BOND)=61.314 E(ANGL)=48.114 | | E(DIHE)=16.861 E(IMPR)=5.885 E(VDW )=36.369 E(ELEC)=62.950 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=2.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-137.382 E(kin)=7133.252 temperature=501.063 | | Etotal =-7270.633 grad(E)=36.897 E(BOND)=2452.809 E(ANGL)=1994.527 | | E(DIHE)=1706.399 E(IMPR)=184.828 E(VDW )=497.313 E(ELEC)=-14163.199 | | E(HARM)=0.000 E(CDIH)=17.321 E(NCS )=0.000 E(NOE )=39.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.740 E(kin)=92.321 temperature=6.485 | | Etotal =146.149 grad(E)=0.451 E(BOND)=71.368 E(ANGL)=68.141 | | E(DIHE)=101.834 E(IMPR)=7.759 E(VDW )=142.308 E(ELEC)=142.845 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-579.039 E(kin)=7169.340 temperature=503.598 | | Etotal =-7748.378 grad(E)=36.682 E(BOND)=2289.032 E(ANGL)=2112.226 | | E(DIHE)=1588.509 E(IMPR)=210.460 E(VDW )=380.682 E(ELEC)=-14387.587 | | E(HARM)=0.000 E(CDIH)=17.984 E(NCS )=0.000 E(NOE )=40.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-498.952 E(kin)=7147.055 temperature=502.033 | | Etotal =-7646.007 grad(E)=36.441 E(BOND)=2389.621 E(ANGL)=2033.836 | | E(DIHE)=1607.510 E(IMPR)=195.799 E(VDW )=372.929 E(ELEC)=-14299.284 | | E(HARM)=0.000 E(CDIH)=17.174 E(NCS )=0.000 E(NOE )=36.407 | | 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)=56.035 E(kin)=78.559 temperature=5.518 | | Etotal =89.220 grad(E)=0.503 E(BOND)=68.796 E(ANGL)=45.311 | | E(DIHE)=11.220 E(IMPR)=6.121 E(VDW )=25.207 E(ELEC)=73.351 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=4.323 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-257.905 E(kin)=7137.853 temperature=501.386 | | Etotal =-7395.758 grad(E)=36.745 E(BOND)=2431.746 E(ANGL)=2007.630 | | E(DIHE)=1673.436 E(IMPR)=188.485 E(VDW )=455.851 E(ELEC)=-14208.561 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=38.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.422 E(kin)=88.213 temperature=6.196 | | Etotal =219.557 grad(E)=0.516 E(BOND)=76.554 E(ANGL)=64.213 | | E(DIHE)=95.544 E(IMPR)=8.909 E(VDW )=130.961 E(ELEC)=139.685 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.806 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-860.143 E(kin)=7069.495 temperature=496.585 | | Etotal =-7929.638 grad(E)=36.607 E(BOND)=2397.243 E(ANGL)=2109.105 | | E(DIHE)=1563.019 E(IMPR)=223.782 E(VDW )=500.133 E(ELEC)=-14766.840 | | E(HARM)=0.000 E(CDIH)=14.263 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-689.869 E(kin)=7151.407 temperature=502.338 | | Etotal =-7841.276 grad(E)=36.293 E(BOND)=2375.415 E(ANGL)=2099.949 | | E(DIHE)=1561.156 E(IMPR)=216.075 E(VDW )=480.426 E(ELEC)=-14631.212 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=37.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.903 E(kin)=73.145 temperature=5.138 | | Etotal =124.343 grad(E)=0.407 E(BOND)=64.027 E(ANGL)=36.955 | | E(DIHE)=11.856 E(IMPR)=6.343 E(VDW )=32.436 E(ELEC)=104.177 | | E(HARM)=0.000 E(CDIH)=6.642 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-365.896 E(kin)=7141.241 temperature=501.624 | | Etotal =-7507.137 grad(E)=36.632 E(BOND)=2417.663 E(ANGL)=2030.710 | | E(DIHE)=1645.366 E(IMPR)=195.383 E(VDW )=461.995 E(ELEC)=-14314.224 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=38.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=254.992 E(kin)=84.901 temperature=5.964 | | Etotal =277.913 grad(E)=0.528 E(BOND)=77.558 E(ANGL)=70.936 | | E(DIHE)=96.153 E(IMPR)=14.571 E(VDW )=115.063 E(ELEC)=225.480 | | E(HARM)=0.000 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=6.272 | | 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 478118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1031.389 E(kin)=7184.750 temperature=504.680 | | Etotal =-8216.139 grad(E)=35.633 E(BOND)=2257.140 E(ANGL)=2063.931 | | E(DIHE)=1518.164 E(IMPR)=228.440 E(VDW )=474.884 E(ELEC)=-14828.099 | | E(HARM)=0.000 E(CDIH)=29.580 E(NCS )=0.000 E(NOE )=39.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-930.044 E(kin)=7140.015 temperature=501.538 | | Etotal =-8070.059 grad(E)=35.977 E(BOND)=2337.143 E(ANGL)=2066.368 | | E(DIHE)=1528.749 E(IMPR)=231.940 E(VDW )=517.392 E(ELEC)=-14811.915 | | E(HARM)=0.000 E(CDIH)=18.005 E(NCS )=0.000 E(NOE )=42.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.157 E(kin)=63.458 temperature=4.457 | | Etotal =86.876 grad(E)=0.576 E(BOND)=56.785 E(ANGL)=39.223 | | E(DIHE)=8.531 E(IMPR)=4.937 E(VDW )=37.237 E(ELEC)=36.524 | | E(HARM)=0.000 E(CDIH)=3.752 E(NCS )=0.000 E(NOE )=5.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-478.726 E(kin)=7140.996 temperature=501.607 | | Etotal =-7619.722 grad(E)=36.501 E(BOND)=2401.559 E(ANGL)=2037.841 | | E(DIHE)=1622.043 E(IMPR)=202.694 E(VDW )=473.074 E(ELEC)=-14413.762 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=39.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=321.504 E(kin)=81.069 temperature=5.695 | | Etotal =337.637 grad(E)=0.599 E(BOND)=80.588 E(ANGL)=67.355 | | E(DIHE)=97.912 E(IMPR)=19.712 E(VDW )=106.583 E(ELEC)=283.851 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1148.644 E(kin)=7103.320 temperature=498.961 | | Etotal =-8251.964 grad(E)=35.788 E(BOND)=2337.502 E(ANGL)=2086.863 | | E(DIHE)=1507.997 E(IMPR)=242.157 E(VDW )=526.053 E(ELEC)=-15033.735 | | E(HARM)=0.000 E(CDIH)=29.771 E(NCS )=0.000 E(NOE )=51.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1117.874 E(kin)=7130.457 temperature=500.867 | | Etotal =-8248.331 grad(E)=35.742 E(BOND)=2317.258 E(ANGL)=2056.303 | | E(DIHE)=1506.416 E(IMPR)=236.369 E(VDW )=549.255 E(ELEC)=-14985.474 | | E(HARM)=0.000 E(CDIH)=20.642 E(NCS )=0.000 E(NOE )=50.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.251 E(kin)=39.636 temperature=2.784 | | Etotal =47.150 grad(E)=0.318 E(BOND)=41.615 E(ANGL)=41.703 | | E(DIHE)=5.694 E(IMPR)=6.382 E(VDW )=26.768 E(ELEC)=54.101 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=4.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-585.250 E(kin)=7139.240 temperature=501.484 | | Etotal =-7724.490 grad(E)=36.375 E(BOND)=2387.509 E(ANGL)=2040.918 | | E(DIHE)=1602.771 E(IMPR)=208.306 E(VDW )=485.771 E(ELEC)=-14509.047 | | E(HARM)=0.000 E(CDIH)=18.238 E(NCS )=0.000 E(NOE )=41.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=378.262 E(kin)=75.856 temperature=5.328 | | Etotal =387.623 grad(E)=0.629 E(BOND)=81.779 E(ANGL)=64.169 | | E(DIHE)=99.254 E(IMPR)=22.093 E(VDW )=101.941 E(ELEC)=336.195 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=7.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1345.854 E(kin)=7153.684 temperature=502.498 | | Etotal =-8499.538 grad(E)=35.330 E(BOND)=2310.952 E(ANGL)=1948.482 | | E(DIHE)=1523.604 E(IMPR)=229.265 E(VDW )=618.027 E(ELEC)=-15197.008 | | E(HARM)=0.000 E(CDIH)=10.210 E(NCS )=0.000 E(NOE )=56.931 | | 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)=-1257.170 E(kin)=7142.598 temperature=501.720 | | Etotal =-8399.768 grad(E)=35.648 E(BOND)=2310.753 E(ANGL)=2035.910 | | E(DIHE)=1519.834 E(IMPR)=242.240 E(VDW )=551.052 E(ELEC)=-15115.509 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=40.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.761 E(kin)=38.159 temperature=2.680 | | Etotal =69.348 grad(E)=0.259 E(BOND)=44.830 E(ANGL)=34.084 | | E(DIHE)=9.040 E(IMPR)=4.579 E(VDW )=28.052 E(ELEC)=58.968 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=7.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-681.239 E(kin)=7139.719 temperature=501.517 | | Etotal =-7820.958 grad(E)=36.271 E(BOND)=2376.544 E(ANGL)=2040.203 | | E(DIHE)=1590.923 E(IMPR)=213.154 E(VDW )=495.097 E(ELEC)=-14595.685 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=40.949 | | 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 350 steps ----------------------- | E(kin)+E(total)=422.521 E(kin)=71.704 temperature=5.037 | | Etotal =430.477 grad(E)=0.643 E(BOND)=82.103 E(ANGL)=60.815 | | E(DIHE)=96.426 E(IMPR)=23.714 E(VDW )=97.681 E(ELEC)=377.377 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=7.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1365.454 E(kin)=7098.729 temperature=498.638 | | Etotal =-8464.183 grad(E)=35.454 E(BOND)=2285.749 E(ANGL)=2004.002 | | E(DIHE)=1516.919 E(IMPR)=253.938 E(VDW )=464.972 E(ELEC)=-15032.834 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=27.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1358.689 E(kin)=7120.116 temperature=500.140 | | Etotal =-8478.805 grad(E)=35.540 E(BOND)=2286.426 E(ANGL)=1990.075 | | E(DIHE)=1505.943 E(IMPR)=241.040 E(VDW )=511.886 E(ELEC)=-15069.910 | | E(HARM)=0.000 E(CDIH)=17.651 E(NCS )=0.000 E(NOE )=38.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.051 E(kin)=36.445 temperature=2.560 | | Etotal =35.628 grad(E)=0.209 E(BOND)=43.411 E(ANGL)=24.569 | | E(DIHE)=8.895 E(IMPR)=8.341 E(VDW )=54.730 E(ELEC)=60.581 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-765.920 E(kin)=7137.269 temperature=501.345 | | Etotal =-7903.189 grad(E)=36.179 E(BOND)=2365.279 E(ANGL)=2033.937 | | E(DIHE)=1580.301 E(IMPR)=216.640 E(VDW )=497.196 E(ELEC)=-14654.963 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=40.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=454.338 E(kin)=68.606 temperature=4.819 | | Etotal =457.863 grad(E)=0.652 E(BOND)=83.798 E(ANGL)=59.887 | | E(DIHE)=94.527 E(IMPR)=24.203 E(VDW )=93.564 E(ELEC)=386.869 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=7.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1347.916 E(kin)=7072.928 temperature=496.826 | | Etotal =-8420.844 grad(E)=35.487 E(BOND)=2306.641 E(ANGL)=2031.135 | | E(DIHE)=1511.557 E(IMPR)=241.562 E(VDW )=463.369 E(ELEC)=-15013.270 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=22.292 | | 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)=-1360.769 E(kin)=7115.476 temperature=499.814 | | Etotal =-8476.245 grad(E)=35.426 E(BOND)=2275.795 E(ANGL)=2009.717 | | E(DIHE)=1508.000 E(IMPR)=251.119 E(VDW )=467.449 E(ELEC)=-15033.896 | | E(HARM)=0.000 E(CDIH)=15.609 E(NCS )=0.000 E(NOE )=29.961 | | 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)=19.158 E(kin)=32.240 temperature=2.265 | | Etotal =35.187 grad(E)=0.125 E(BOND)=43.050 E(ANGL)=29.769 | | E(DIHE)=6.277 E(IMPR)=10.479 E(VDW )=17.391 E(ELEC)=41.800 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=4.450 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-832.014 E(kin)=7134.848 temperature=501.175 | | Etotal =-7966.862 grad(E)=36.096 E(BOND)=2355.337 E(ANGL)=2031.246 | | E(DIHE)=1572.267 E(IMPR)=220.471 E(VDW )=493.890 E(ELEC)=-14697.067 | | E(HARM)=0.000 E(CDIH)=17.584 E(NCS )=0.000 E(NOE )=39.410 | | 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 450 steps ----------------------- | E(kin)+E(total)=467.414 E(kin)=65.926 temperature=4.631 | | Etotal =467.886 grad(E)=0.660 E(BOND)=85.080 E(ANGL)=57.831 | | E(DIHE)=91.996 E(IMPR)=25.502 E(VDW )=88.896 E(ELEC)=383.945 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=7.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1393.988 E(kin)=7117.423 temperature=499.951 | | Etotal =-8511.411 grad(E)=35.579 E(BOND)=2334.306 E(ANGL)=1955.761 | | E(DIHE)=1493.287 E(IMPR)=231.286 E(VDW )=429.749 E(ELEC)=-15011.043 | | E(HARM)=0.000 E(CDIH)=24.827 E(NCS )=0.000 E(NOE )=30.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1380.512 E(kin)=7125.984 temperature=500.553 | | Etotal =-8506.497 grad(E)=35.430 E(BOND)=2267.545 E(ANGL)=2017.824 | | E(DIHE)=1492.203 E(IMPR)=245.384 E(VDW )=424.129 E(ELEC)=-14998.002 | | E(HARM)=0.000 E(CDIH)=16.867 E(NCS )=0.000 E(NOE )=27.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.979 E(kin)=34.155 temperature=2.399 | | Etotal =42.382 grad(E)=0.245 E(BOND)=44.878 E(ANGL)=28.604 | | E(DIHE)=11.526 E(IMPR)=6.271 E(VDW )=34.147 E(ELEC)=56.086 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=4.334 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-886.864 E(kin)=7133.961 temperature=501.113 | | Etotal =-8020.825 grad(E)=36.029 E(BOND)=2346.557 E(ANGL)=2029.904 | | E(DIHE)=1564.261 E(IMPR)=222.962 E(VDW )=486.914 E(ELEC)=-14727.160 | | E(HARM)=0.000 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=38.224 | | 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 500 steps ----------------------- | E(kin)+E(total)=473.069 E(kin)=63.524 temperature=4.462 | | Etotal =472.666 grad(E)=0.662 E(BOND)=86.080 E(ANGL)=55.749 | | E(DIHE)=90.593 E(IMPR)=25.399 E(VDW )=87.561 E(ELEC)=375.683 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 516780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1568.990 E(kin)=7129.533 temperature=500.802 | | Etotal =-8698.523 grad(E)=35.062 E(BOND)=2294.988 E(ANGL)=2042.092 | | E(DIHE)=1489.690 E(IMPR)=254.593 E(VDW )=408.139 E(ELEC)=-15244.550 | | E(HARM)=0.000 E(CDIH)=26.854 E(NCS )=0.000 E(NOE )=29.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1459.262 E(kin)=7138.781 temperature=501.451 | | Etotal =-8598.043 grad(E)=35.355 E(BOND)=2263.543 E(ANGL)=2027.095 | | E(DIHE)=1491.477 E(IMPR)=238.282 E(VDW )=465.141 E(ELEC)=-15137.197 | | E(HARM)=0.000 E(CDIH)=21.831 E(NCS )=0.000 E(NOE )=31.786 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.385 E(kin)=35.476 temperature=2.492 | | Etotal =66.433 grad(E)=0.240 E(BOND)=47.977 E(ANGL)=30.562 | | E(DIHE)=6.437 E(IMPR)=8.702 E(VDW )=28.822 E(ELEC)=84.088 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=8.610 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-938.900 E(kin)=7134.399 temperature=501.144 | | Etotal =-8073.300 grad(E)=35.968 E(BOND)=2339.011 E(ANGL)=2029.648 | | E(DIHE)=1557.644 E(IMPR)=224.355 E(VDW )=484.935 E(ELEC)=-14764.436 | | E(HARM)=0.000 E(CDIH)=17.905 E(NCS )=0.000 E(NOE )=37.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=480.354 E(kin)=61.521 temperature=4.321 | | Etotal =480.666 grad(E)=0.664 E(BOND)=86.689 E(ANGL)=53.954 | | E(DIHE)=88.897 E(IMPR)=24.753 E(VDW )=84.170 E(ELEC)=377.948 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=8.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 523571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1639.346 E(kin)=7130.692 temperature=500.883 | | Etotal =-8770.037 grad(E)=35.377 E(BOND)=2309.433 E(ANGL)=1996.812 | | E(DIHE)=1504.318 E(IMPR)=239.468 E(VDW )=443.222 E(ELEC)=-15317.005 | | E(HARM)=0.000 E(CDIH)=22.491 E(NCS )=0.000 E(NOE )=31.223 | | 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)=-1586.994 E(kin)=7127.690 temperature=500.672 | | Etotal =-8714.683 grad(E)=35.238 E(BOND)=2261.964 E(ANGL)=2040.763 | | E(DIHE)=1504.262 E(IMPR)=235.909 E(VDW )=454.302 E(ELEC)=-15262.181 | | E(HARM)=0.000 E(CDIH)=15.827 E(NCS )=0.000 E(NOE )=34.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.589 E(kin)=41.786 temperature=2.935 | | Etotal =50.859 grad(E)=0.284 E(BOND)=51.409 E(ANGL)=27.259 | | E(DIHE)=7.217 E(IMPR)=11.321 E(VDW )=40.010 E(ELEC)=57.938 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-992.908 E(kin)=7133.840 temperature=501.104 | | Etotal =-8126.748 grad(E)=35.907 E(BOND)=2332.590 E(ANGL)=2030.575 | | E(DIHE)=1553.196 E(IMPR)=225.318 E(VDW )=482.382 E(ELEC)=-14805.915 | | E(HARM)=0.000 E(CDIH)=17.731 E(NCS )=0.000 E(NOE )=37.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=493.610 E(kin)=60.153 temperature=4.225 | | Etotal =493.383 grad(E)=0.672 E(BOND)=86.962 E(ANGL)=52.343 | | E(DIHE)=86.406 E(IMPR)=24.136 E(VDW )=81.849 E(ELEC)=387.487 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=8.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 528605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1596.549 E(kin)=7165.792 temperature=503.349 | | Etotal =-8762.341 grad(E)=34.934 E(BOND)=2268.660 E(ANGL)=1971.425 | | E(DIHE)=1495.323 E(IMPR)=237.206 E(VDW )=446.082 E(ELEC)=-15219.759 | | E(HARM)=0.000 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=32.858 | | 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)=-1621.677 E(kin)=7111.966 temperature=499.568 | | Etotal =-8733.643 grad(E)=35.247 E(BOND)=2252.591 E(ANGL)=1994.533 | | E(DIHE)=1509.986 E(IMPR)=243.160 E(VDW )=409.170 E(ELEC)=-15190.602 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=34.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.597 E(kin)=31.544 temperature=2.216 | | Etotal =37.991 grad(E)=0.235 E(BOND)=40.463 E(ANGL)=25.238 | | E(DIHE)=15.578 E(IMPR)=4.036 E(VDW )=38.705 E(ELEC)=50.938 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1041.275 E(kin)=7132.158 temperature=500.986 | | Etotal =-8173.433 grad(E)=35.856 E(BOND)=2326.436 E(ANGL)=2027.802 | | E(DIHE)=1549.872 E(IMPR)=226.690 E(VDW )=476.750 E(ELEC)=-14835.506 | | E(HARM)=0.000 E(CDIH)=17.405 E(NCS )=0.000 E(NOE )=37.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=503.015 E(kin)=58.741 temperature=4.126 | | Etotal =500.964 grad(E)=0.673 E(BOND)=86.955 E(ANGL)=51.675 | | E(DIHE)=83.923 E(IMPR)=23.698 E(VDW )=81.730 E(ELEC)=386.399 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=8.118 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538948 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1531.446 E(kin)=7131.444 temperature=500.936 | | Etotal =-8662.890 grad(E)=35.329 E(BOND)=2255.286 E(ANGL)=1985.993 | | E(DIHE)=1508.270 E(IMPR)=232.134 E(VDW )=367.257 E(ELEC)=-15047.693 | | E(HARM)=0.000 E(CDIH)=11.555 E(NCS )=0.000 E(NOE )=24.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1562.987 E(kin)=7110.012 temperature=499.431 | | Etotal =-8673.000 grad(E)=35.314 E(BOND)=2253.625 E(ANGL)=1995.847 | | E(DIHE)=1516.030 E(IMPR)=227.850 E(VDW )=415.409 E(ELEC)=-15125.894 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=30.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.922 E(kin)=36.627 temperature=2.573 | | Etotal =58.754 grad(E)=0.240 E(BOND)=48.185 E(ANGL)=25.661 | | E(DIHE)=10.226 E(IMPR)=4.868 E(VDW )=27.989 E(ELEC)=65.724 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=5.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1078.540 E(kin)=7130.576 temperature=500.875 | | Etotal =-8209.116 grad(E)=35.818 E(BOND)=2321.236 E(ANGL)=2025.520 | | E(DIHE)=1547.455 E(IMPR)=226.773 E(VDW )=472.369 E(ELEC)=-14856.248 | | E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=36.610 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=503.158 E(kin)=57.727 temperature=4.055 | | Etotal =499.839 grad(E)=0.666 E(BOND)=86.824 E(ANGL)=50.934 | | E(DIHE)=81.384 E(IMPR)=22.875 E(VDW )=80.673 E(ELEC)=380.185 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=8.164 | | 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 539614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543757 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1621.150 E(kin)=7062.810 temperature=496.115 | | Etotal =-8683.960 grad(E)=35.510 E(BOND)=2298.675 E(ANGL)=2029.506 | | E(DIHE)=1510.908 E(IMPR)=220.853 E(VDW )=337.278 E(ELEC)=-15137.596 | | E(HARM)=0.000 E(CDIH)=19.710 E(NCS )=0.000 E(NOE )=36.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1598.973 E(kin)=7128.759 temperature=500.747 | | Etotal =-8727.733 grad(E)=35.219 E(BOND)=2244.345 E(ANGL)=1968.276 | | E(DIHE)=1508.968 E(IMPR)=223.298 E(VDW )=309.647 E(ELEC)=-15029.075 | | E(HARM)=0.000 E(CDIH)=19.225 E(NCS )=0.000 E(NOE )=27.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.214 E(kin)=42.091 temperature=2.957 | | Etotal =49.597 grad(E)=0.266 E(BOND)=38.818 E(ANGL)=37.926 | | E(DIHE)=5.650 E(IMPR)=6.975 E(VDW )=22.573 E(ELEC)=51.831 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=6.654 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1113.236 E(kin)=7130.455 temperature=500.867 | | Etotal =-8243.690 grad(E)=35.778 E(BOND)=2316.110 E(ANGL)=2021.703 | | E(DIHE)=1544.889 E(IMPR)=226.541 E(VDW )=461.521 E(ELEC)=-14867.770 | | E(HARM)=0.000 E(CDIH)=17.308 E(NCS )=0.000 E(NOE )=36.008 | | 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 750 steps ----------------------- | E(kin)+E(total)=503.235 E(kin)=56.821 temperature=3.991 | | Etotal =500.082 grad(E)=0.664 E(BOND)=86.627 E(ANGL)=52.164 | | E(DIHE)=79.222 E(IMPR)=22.189 E(VDW )=88.067 E(ELEC)=370.057 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1610.962 E(kin)=7076.132 temperature=497.051 | | Etotal =-8687.094 grad(E)=35.463 E(BOND)=2218.481 E(ANGL)=2032.432 | | E(DIHE)=1506.089 E(IMPR)=232.336 E(VDW )=393.790 E(ELEC)=-15122.737 | | E(HARM)=0.000 E(CDIH)=20.118 E(NCS )=0.000 E(NOE )=32.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1633.649 E(kin)=7117.368 temperature=499.947 | | Etotal =-8751.017 grad(E)=35.127 E(BOND)=2241.672 E(ANGL)=1995.139 | | E(DIHE)=1503.740 E(IMPR)=229.061 E(VDW )=372.197 E(ELEC)=-15142.485 | | E(HARM)=0.000 E(CDIH)=19.821 E(NCS )=0.000 E(NOE )=29.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.421 E(kin)=44.486 temperature=3.125 | | Etotal =46.974 grad(E)=0.272 E(BOND)=44.936 E(ANGL)=29.918 | | E(DIHE)=10.602 E(IMPR)=2.632 E(VDW )=34.179 E(ELEC)=57.421 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=4.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1145.762 E(kin)=7129.637 temperature=500.809 | | Etotal =-8275.398 grad(E)=35.737 E(BOND)=2311.457 E(ANGL)=2020.043 | | E(DIHE)=1542.317 E(IMPR)=226.699 E(VDW )=455.938 E(ELEC)=-14884.940 | | E(HARM)=0.000 E(CDIH)=17.465 E(NCS )=0.000 E(NOE )=35.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=503.304 E(kin)=56.219 temperature=3.949 | | Etotal =499.671 grad(E)=0.666 E(BOND)=86.522 E(ANGL)=51.462 | | E(DIHE)=77.396 E(IMPR)=21.503 E(VDW )=88.383 E(ELEC)=364.707 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=8.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1656.974 E(kin)=7143.487 temperature=501.782 | | Etotal =-8800.461 grad(E)=35.326 E(BOND)=2243.910 E(ANGL)=1993.636 | | E(DIHE)=1475.789 E(IMPR)=238.851 E(VDW )=324.251 E(ELEC)=-15129.734 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=34.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.980 E(kin)=7125.973 temperature=500.552 | | Etotal =-8726.953 grad(E)=35.191 E(BOND)=2244.450 E(ANGL)=2025.417 | | E(DIHE)=1498.370 E(IMPR)=249.929 E(VDW )=346.395 E(ELEC)=-15139.535 | | E(HARM)=0.000 E(CDIH)=21.397 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)=42.104 E(kin)=44.505 temperature=3.126 | | Etotal =64.447 grad(E)=0.320 E(BOND)=39.522 E(ANGL)=29.838 | | E(DIHE)=15.478 E(IMPR)=6.738 E(VDW )=21.571 E(ELEC)=44.198 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1172.539 E(kin)=7129.421 temperature=500.794 | | Etotal =-8301.960 grad(E)=35.705 E(BOND)=2307.516 E(ANGL)=2020.359 | | E(DIHE)=1539.732 E(IMPR)=228.065 E(VDW )=449.494 E(ELEC)=-14899.916 | | E(HARM)=0.000 E(CDIH)=17.696 E(NCS )=0.000 E(NOE )=35.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=499.991 E(kin)=55.605 temperature=3.906 | | Etotal =496.505 grad(E)=0.663 E(BOND)=85.943 E(ANGL)=50.463 | | E(DIHE)=75.886 E(IMPR)=21.627 E(VDW )=89.687 E(ELEC)=359.014 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1513.426 E(kin)=7153.769 temperature=502.504 | | Etotal =-8667.195 grad(E)=35.343 E(BOND)=2290.024 E(ANGL)=2015.272 | | E(DIHE)=1466.807 E(IMPR)=241.602 E(VDW )=353.516 E(ELEC)=-15072.721 | | E(HARM)=0.000 E(CDIH)=11.578 E(NCS )=0.000 E(NOE )=26.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1605.340 E(kin)=7099.906 temperature=498.721 | | Etotal =-8705.246 grad(E)=35.292 E(BOND)=2259.202 E(ANGL)=2045.630 | | E(DIHE)=1484.361 E(IMPR)=239.890 E(VDW )=396.585 E(ELEC)=-15178.888 | | E(HARM)=0.000 E(CDIH)=19.083 E(NCS )=0.000 E(NOE )=28.891 | | 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)=48.059 E(kin)=36.333 temperature=2.552 | | Etotal =60.954 grad(E)=0.238 E(BOND)=28.855 E(ANGL)=27.740 | | E(DIHE)=6.282 E(IMPR)=2.845 E(VDW )=47.034 E(ELEC)=49.367 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1196.584 E(kin)=7127.781 temperature=500.679 | | Etotal =-8324.365 grad(E)=35.682 E(BOND)=2304.832 E(ANGL)=2021.763 | | E(DIHE)=1536.656 E(IMPR)=228.722 E(VDW )=446.555 E(ELEC)=-14915.414 | | E(HARM)=0.000 E(CDIH)=17.773 E(NCS )=0.000 E(NOE )=34.748 | | 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 900 steps ----------------------- | E(kin)+E(total)=496.044 E(kin)=55.128 temperature=3.872 | | Etotal =491.490 grad(E)=0.654 E(BOND)=84.526 E(ANGL)=49.813 | | E(DIHE)=74.846 E(IMPR)=21.203 E(VDW )=88.694 E(ELEC)=354.893 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1645.825 E(kin)=7091.466 temperature=498.128 | | Etotal =-8737.291 grad(E)=34.986 E(BOND)=2233.874 E(ANGL)=2025.901 | | E(DIHE)=1497.340 E(IMPR)=238.048 E(VDW )=262.178 E(ELEC)=-15049.475 | | E(HARM)=0.000 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=30.026 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1563.038 E(kin)=7132.523 temperature=501.012 | | Etotal =-8695.560 grad(E)=35.331 E(BOND)=2260.878 E(ANGL)=2052.536 | | E(DIHE)=1481.545 E(IMPR)=236.656 E(VDW )=300.343 E(ELEC)=-15078.709 | | E(HARM)=0.000 E(CDIH)=21.092 E(NCS )=0.000 E(NOE )=30.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.300 E(kin)=37.855 temperature=2.659 | | Etotal =68.962 grad(E)=0.243 E(BOND)=36.321 E(ANGL)=31.253 | | E(DIHE)=14.904 E(IMPR)=4.536 E(VDW )=43.789 E(ELEC)=41.533 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1215.871 E(kin)=7128.031 temperature=500.696 | | Etotal =-8343.902 grad(E)=35.663 E(BOND)=2302.518 E(ANGL)=2023.383 | | E(DIHE)=1533.755 E(IMPR)=229.140 E(VDW )=438.860 E(ELEC)=-14924.009 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=34.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=489.869 E(kin)=54.367 temperature=3.819 | | Etotal =485.766 grad(E)=0.643 E(BOND)=83.272 E(ANGL)=49.491 | | E(DIHE)=73.961 E(IMPR)=20.739 E(VDW )=92.841 E(ELEC)=347.477 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=8.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1465.754 E(kin)=7111.537 temperature=499.538 | | Etotal =-8577.291 grad(E)=35.212 E(BOND)=2283.668 E(ANGL)=1997.306 | | E(DIHE)=1506.662 E(IMPR)=255.151 E(VDW )=273.820 E(ELEC)=-14945.775 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=38.616 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1521.344 E(kin)=7096.515 temperature=498.483 | | Etotal =-8617.860 grad(E)=35.363 E(BOND)=2257.413 E(ANGL)=2023.903 | | E(DIHE)=1504.787 E(IMPR)=255.713 E(VDW )=256.002 E(ELEC)=-14969.750 | | E(HARM)=0.000 E(CDIH)=19.883 E(NCS )=0.000 E(NOE )=34.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.182 E(kin)=51.685 temperature=3.631 | | Etotal =78.609 grad(E)=0.273 E(BOND)=27.156 E(ANGL)=29.146 | | E(DIHE)=15.083 E(IMPR)=6.391 E(VDW )=36.255 E(ELEC)=28.813 | | E(HARM)=0.000 E(CDIH)=5.835 E(NCS )=0.000 E(NOE )=5.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1231.144 E(kin)=7126.455 temperature=500.586 | | Etotal =-8357.600 grad(E)=35.648 E(BOND)=2300.263 E(ANGL)=2023.409 | | E(DIHE)=1532.307 E(IMPR)=230.468 E(VDW )=429.717 E(ELEC)=-14926.296 | | E(HARM)=0.000 E(CDIH)=18.045 E(NCS )=0.000 E(NOE )=34.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=482.362 E(kin)=54.669 temperature=3.840 | | Etotal =477.540 grad(E)=0.633 E(BOND)=81.982 E(ANGL)=48.676 | | E(DIHE)=72.442 E(IMPR)=21.076 E(VDW )=99.210 E(ELEC)=338.887 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=8.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1534.590 E(kin)=7155.129 temperature=502.600 | | Etotal =-8689.719 grad(E)=35.063 E(BOND)=2220.440 E(ANGL)=2015.886 | | E(DIHE)=1514.205 E(IMPR)=247.984 E(VDW )=269.598 E(ELEC)=-14996.698 | | E(HARM)=0.000 E(CDIH)=10.921 E(NCS )=0.000 E(NOE )=27.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.269 E(kin)=7127.518 temperature=500.660 | | Etotal =-8722.787 grad(E)=35.295 E(BOND)=2263.878 E(ANGL)=1998.675 | | E(DIHE)=1516.167 E(IMPR)=242.128 E(VDW )=289.182 E(ELEC)=-15081.480 | | E(HARM)=0.000 E(CDIH)=16.057 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)=63.812 E(kin)=56.885 temperature=3.996 | | Etotal =67.989 grad(E)=0.200 E(BOND)=34.392 E(ANGL)=38.824 | | E(DIHE)=7.807 E(IMPR)=5.828 E(VDW )=35.031 E(ELEC)=60.261 | | E(HARM)=0.000 E(CDIH)=4.515 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1248.484 E(kin)=7126.506 temperature=500.589 | | Etotal =-8374.989 grad(E)=35.632 E(BOND)=2298.530 E(ANGL)=2022.231 | | E(DIHE)=1531.538 E(IMPR)=231.024 E(VDW )=423.025 E(ELEC)=-14933.686 | | E(HARM)=0.000 E(CDIH)=17.950 E(NCS )=0.000 E(NOE )=34.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=477.284 E(kin)=54.777 temperature=3.848 | | Etotal =472.708 grad(E)=0.624 E(BOND)=80.730 E(ANGL)=48.539 | | E(DIHE)=70.800 E(IMPR)=20.756 E(VDW )=101.627 E(ELEC)=332.627 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=7.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1554.456 E(kin)=7100.066 temperature=498.732 | | Etotal =-8654.522 grad(E)=35.379 E(BOND)=2270.241 E(ANGL)=2017.409 | | E(DIHE)=1505.748 E(IMPR)=253.579 E(VDW )=238.529 E(ELEC)=-14999.443 | | E(HARM)=0.000 E(CDIH)=22.409 E(NCS )=0.000 E(NOE )=37.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1543.595 E(kin)=7119.019 temperature=500.063 | | Etotal =-8662.614 grad(E)=35.437 E(BOND)=2264.605 E(ANGL)=2070.809 | | E(DIHE)=1496.803 E(IMPR)=238.904 E(VDW )=289.049 E(ELEC)=-15076.199 | | E(HARM)=0.000 E(CDIH)=18.455 E(NCS )=0.000 E(NOE )=34.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.023 E(kin)=36.423 temperature=2.558 | | Etotal =35.875 grad(E)=0.211 E(BOND)=37.593 E(ANGL)=41.835 | | E(DIHE)=9.819 E(IMPR)=6.679 E(VDW )=30.488 E(ELEC)=54.600 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1261.898 E(kin)=7126.166 temperature=500.565 | | Etotal =-8388.063 grad(E)=35.623 E(BOND)=2296.988 E(ANGL)=2024.439 | | E(DIHE)=1529.959 E(IMPR)=231.382 E(VDW )=416.935 E(ELEC)=-14940.163 | | E(HARM)=0.000 E(CDIH)=17.973 E(NCS )=0.000 E(NOE )=34.424 | | 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 1100 steps ----------------------- | E(kin)+E(total)=470.353 E(kin)=54.100 temperature=3.800 | | Etotal =465.773 grad(E)=0.613 E(BOND)=79.595 E(ANGL)=49.304 | | E(DIHE)=69.582 E(IMPR)=20.395 E(VDW )=103.342 E(ELEC)=326.540 | | E(HARM)=0.000 E(CDIH)=5.373 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 | ------------------------------------------------------------------------------- NBONDS: found 564665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1599.441 E(kin)=7103.298 temperature=498.959 | | Etotal =-8702.738 grad(E)=34.979 E(BOND)=2221.175 E(ANGL)=1973.028 | | E(DIHE)=1498.623 E(IMPR)=262.243 E(VDW )=224.591 E(ELEC)=-14935.628 | | E(HARM)=0.000 E(CDIH)=25.742 E(NCS )=0.000 E(NOE )=27.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1619.035 E(kin)=7123.075 temperature=500.348 | | Etotal =-8742.110 grad(E)=35.319 E(BOND)=2253.861 E(ANGL)=2004.752 | | E(DIHE)=1494.274 E(IMPR)=242.622 E(VDW )=240.390 E(ELEC)=-15027.932 | | E(HARM)=0.000 E(CDIH)=17.637 E(NCS )=0.000 E(NOE )=32.286 | | 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)=39.916 E(kin)=49.700 temperature=3.491 | | Etotal =55.706 grad(E)=0.287 E(BOND)=30.797 E(ANGL)=37.376 | | E(DIHE)=6.491 E(IMPR)=8.445 E(VDW )=11.376 E(ELEC)=47.189 | | E(HARM)=0.000 E(CDIH)=4.432 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 1150 steps ----------------------------- | E(kin)+E(total)=-1277.425 E(kin)=7126.031 temperature=500.556 | | Etotal =-8403.457 grad(E)=35.610 E(BOND)=2295.113 E(ANGL)=2023.583 | | E(DIHE)=1528.408 E(IMPR)=231.871 E(VDW )=409.259 E(ELEC)=-14943.979 | | E(HARM)=0.000 E(CDIH)=17.958 E(NCS )=0.000 E(NOE )=34.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=465.819 E(kin)=53.920 temperature=3.788 | | Etotal =461.367 grad(E)=0.606 E(BOND)=78.603 E(ANGL)=49.011 | | E(DIHE)=68.453 E(IMPR)=20.155 E(VDW )=107.318 E(ELEC)=320.015 | | E(HARM)=0.000 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=7.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1641.220 E(kin)=7133.709 temperature=501.095 | | Etotal =-8774.929 grad(E)=35.513 E(BOND)=2290.561 E(ANGL)=1972.814 | | E(DIHE)=1465.648 E(IMPR)=252.977 E(VDW )=186.542 E(ELEC)=-14997.677 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1556.813 E(kin)=7126.239 temperature=500.570 | | Etotal =-8683.053 grad(E)=35.368 E(BOND)=2256.113 E(ANGL)=2010.182 | | E(DIHE)=1484.750 E(IMPR)=245.179 E(VDW )=203.498 E(ELEC)=-14931.919 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=28.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.047 E(kin)=38.089 temperature=2.675 | | Etotal =61.412 grad(E)=0.244 E(BOND)=29.270 E(ANGL)=30.003 | | E(DIHE)=14.213 E(IMPR)=6.803 E(VDW )=26.068 E(ELEC)=36.161 | | E(HARM)=0.000 E(CDIH)=6.259 E(NCS )=0.000 E(NOE )=8.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1289.067 E(kin)=7126.040 temperature=500.556 | | Etotal =-8415.106 grad(E)=35.600 E(BOND)=2293.488 E(ANGL)=2023.025 | | E(DIHE)=1526.589 E(IMPR)=232.425 E(VDW )=400.686 E(ELEC)=-14943.477 | | E(HARM)=0.000 E(CDIH)=18.083 E(NCS )=0.000 E(NOE )=34.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=459.489 E(kin)=53.355 temperature=3.748 | | Etotal =455.268 grad(E)=0.597 E(BOND)=77.572 E(ANGL)=48.442 | | E(DIHE)=67.640 E(IMPR)=19.957 E(VDW )=112.943 E(ELEC)=313.373 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1615.292 E(kin)=7190.497 temperature=505.084 | | Etotal =-8805.790 grad(E)=35.199 E(BOND)=2204.602 E(ANGL)=2022.860 | | E(DIHE)=1506.090 E(IMPR)=231.509 E(VDW )=218.174 E(ELEC)=-15036.650 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=33.858 | | 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)=-1651.759 E(kin)=7115.580 temperature=499.822 | | Etotal =-8767.339 grad(E)=35.370 E(BOND)=2259.840 E(ANGL)=2032.848 | | E(DIHE)=1499.151 E(IMPR)=238.808 E(VDW )=243.228 E(ELEC)=-15096.344 | | E(HARM)=0.000 E(CDIH)=18.453 E(NCS )=0.000 E(NOE )=36.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.017 E(kin)=50.492 temperature=3.547 | | Etotal =66.982 grad(E)=0.412 E(BOND)=37.688 E(ANGL)=41.901 | | E(DIHE)=18.960 E(IMPR)=11.129 E(VDW )=43.364 E(ELEC)=48.055 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=4.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1303.574 E(kin)=7125.621 temperature=500.527 | | Etotal =-8429.196 grad(E)=35.590 E(BOND)=2292.142 E(ANGL)=2023.418 | | E(DIHE)=1525.491 E(IMPR)=232.680 E(VDW )=394.387 E(ELEC)=-14949.592 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=34.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=455.866 E(kin)=53.282 temperature=3.743 | | Etotal =451.577 grad(E)=0.592 E(BOND)=76.662 E(ANGL)=48.236 | | E(DIHE)=66.599 E(IMPR)=19.720 E(VDW )=115.209 E(ELEC)=308.649 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=7.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1718.469 E(kin)=7129.231 temperature=500.781 | | Etotal =-8847.700 grad(E)=35.660 E(BOND)=2233.501 E(ANGL)=2025.902 | | E(DIHE)=1465.739 E(IMPR)=243.623 E(VDW )=214.421 E(ELEC)=-15083.402 | | E(HARM)=0.000 E(CDIH)=22.324 E(NCS )=0.000 E(NOE )=30.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1713.400 E(kin)=7130.008 temperature=500.835 | | Etotal =-8843.408 grad(E)=35.331 E(BOND)=2249.131 E(ANGL)=1996.864 | | E(DIHE)=1495.698 E(IMPR)=227.441 E(VDW )=187.254 E(ELEC)=-15052.442 | | E(HARM)=0.000 E(CDIH)=16.264 E(NCS )=0.000 E(NOE )=36.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.456 E(kin)=52.229 temperature=3.669 | | Etotal =66.329 grad(E)=0.338 E(BOND)=29.388 E(ANGL)=52.069 | | E(DIHE)=14.307 E(IMPR)=7.387 E(VDW )=25.241 E(ELEC)=24.357 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1319.337 E(kin)=7125.790 temperature=500.539 | | Etotal =-8445.127 grad(E)=35.580 E(BOND)=2290.488 E(ANGL)=2022.396 | | E(DIHE)=1524.345 E(IMPR)=232.479 E(VDW )=386.421 E(ELEC)=-14953.547 | | E(HARM)=0.000 E(CDIH)=18.027 E(NCS )=0.000 E(NOE )=34.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=454.033 E(kin)=53.249 temperature=3.740 | | Etotal =450.104 grad(E)=0.587 E(BOND)=75.846 E(ANGL)=48.658 | | E(DIHE)=65.617 E(IMPR)=19.418 E(VDW )=119.891 E(ELEC)=303.339 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=7.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1606.450 E(kin)=7076.731 temperature=497.093 | | Etotal =-8683.181 grad(E)=35.938 E(BOND)=2267.717 E(ANGL)=2063.448 | | E(DIHE)=1482.347 E(IMPR)=224.408 E(VDW )=195.826 E(ELEC)=-14969.902 | | E(HARM)=0.000 E(CDIH)=30.724 E(NCS )=0.000 E(NOE )=22.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1709.606 E(kin)=7104.294 temperature=499.029 | | Etotal =-8813.900 grad(E)=35.374 E(BOND)=2243.750 E(ANGL)=1993.136 | | E(DIHE)=1476.624 E(IMPR)=231.140 E(VDW )=240.921 E(ELEC)=-15052.625 | | E(HARM)=0.000 E(CDIH)=19.775 E(NCS )=0.000 E(NOE )=33.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.005 E(kin)=45.583 temperature=3.202 | | Etotal =73.915 grad(E)=0.382 E(BOND)=27.695 E(ANGL)=43.379 | | E(DIHE)=9.260 E(IMPR)=7.574 E(VDW )=15.586 E(ELEC)=40.331 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1333.791 E(kin)=7124.994 temperature=500.483 | | Etotal =-8458.785 grad(E)=35.573 E(BOND)=2288.757 E(ANGL)=2021.313 | | E(DIHE)=1522.578 E(IMPR)=232.429 E(VDW )=381.032 E(ELEC)=-14957.217 | | E(HARM)=0.000 E(CDIH)=18.092 E(NCS )=0.000 E(NOE )=34.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=451.691 E(kin)=53.140 temperature=3.733 | | Etotal =447.373 grad(E)=0.582 E(BOND)=75.139 E(ANGL)=48.787 | | E(DIHE)=65.042 E(IMPR)=19.112 E(VDW )=120.853 E(ELEC)=298.357 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=7.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1768.894 E(kin)=7052.121 temperature=495.364 | | Etotal =-8821.015 grad(E)=35.781 E(BOND)=2297.651 E(ANGL)=1987.424 | | E(DIHE)=1493.028 E(IMPR)=239.916 E(VDW )=251.435 E(ELEC)=-15132.159 | | E(HARM)=0.000 E(CDIH)=19.861 E(NCS )=0.000 E(NOE )=21.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.252 E(kin)=7137.860 temperature=501.387 | | Etotal =-8827.112 grad(E)=35.418 E(BOND)=2253.979 E(ANGL)=2009.461 | | E(DIHE)=1496.762 E(IMPR)=229.078 E(VDW )=287.215 E(ELEC)=-15154.054 | | E(HARM)=0.000 E(CDIH)=16.988 E(NCS )=0.000 E(NOE )=33.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.241 E(kin)=38.430 temperature=2.699 | | Etotal =59.953 grad(E)=0.371 E(BOND)=28.309 E(ANGL)=34.188 | | E(DIHE)=10.993 E(IMPR)=4.931 E(VDW )=46.277 E(ELEC)=97.512 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=7.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1346.486 E(kin)=7125.454 temperature=500.515 | | Etotal =-8471.940 grad(E)=35.567 E(BOND)=2287.515 E(ANGL)=2020.889 | | E(DIHE)=1521.656 E(IMPR)=232.310 E(VDW )=377.681 E(ELEC)=-14964.247 | | E(HARM)=0.000 E(CDIH)=18.052 E(NCS )=0.000 E(NOE )=34.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=448.516 E(kin)=52.740 temperature=3.705 | | Etotal =444.742 grad(E)=0.576 E(BOND)=74.260 E(ANGL)=48.391 | | E(DIHE)=64.083 E(IMPR)=18.801 E(VDW )=120.264 E(ELEC)=295.823 | | E(HARM)=0.000 E(CDIH)=5.331 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1744.934 E(kin)=7059.153 temperature=495.858 | | Etotal =-8804.087 grad(E)=35.577 E(BOND)=2240.234 E(ANGL)=2005.683 | | E(DIHE)=1463.770 E(IMPR)=224.548 E(VDW )=221.473 E(ELEC)=-15006.028 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=29.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1723.180 E(kin)=7114.860 temperature=499.771 | | Etotal =-8838.040 grad(E)=35.349 E(BOND)=2240.584 E(ANGL)=1994.114 | | E(DIHE)=1484.606 E(IMPR)=231.448 E(VDW )=255.328 E(ELEC)=-15088.870 | | E(HARM)=0.000 E(CDIH)=14.708 E(NCS )=0.000 E(NOE )=30.041 | | 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)=36.650 E(kin)=46.976 temperature=3.300 | | Etotal =53.102 grad(E)=0.185 E(BOND)=22.121 E(ANGL)=30.853 | | E(DIHE)=12.354 E(IMPR)=9.221 E(VDW )=17.518 E(ELEC)=43.542 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1359.476 E(kin)=7125.088 temperature=500.490 | | Etotal =-8484.564 grad(E)=35.560 E(BOND)=2285.897 E(ANGL)=2019.966 | | E(DIHE)=1520.378 E(IMPR)=232.280 E(VDW )=373.462 E(ELEC)=-14968.544 | | E(HARM)=0.000 E(CDIH)=17.937 E(NCS )=0.000 E(NOE )=34.060 | | 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 1450 steps ----------------------- | E(kin)+E(total)=446.094 E(kin)=52.587 temperature=3.694 | | Etotal =442.192 grad(E)=0.569 E(BOND)=73.584 E(ANGL)=48.142 | | E(DIHE)=63.372 E(IMPR)=18.554 E(VDW )=120.307 E(ELEC)=291.678 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=7.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1805.781 E(kin)=7025.274 temperature=493.478 | | Etotal =-8831.055 grad(E)=35.822 E(BOND)=2326.617 E(ANGL)=2038.100 | | E(DIHE)=1459.561 E(IMPR)=207.765 E(VDW )=275.241 E(ELEC)=-15184.475 | | E(HARM)=0.000 E(CDIH)=17.923 E(NCS )=0.000 E(NOE )=28.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1764.388 E(kin)=7125.733 temperature=500.535 | | Etotal =-8890.121 grad(E)=35.257 E(BOND)=2244.978 E(ANGL)=2002.196 | | E(DIHE)=1450.373 E(IMPR)=224.603 E(VDW )=257.003 E(ELEC)=-15117.345 | | E(HARM)=0.000 E(CDIH)=17.760 E(NCS )=0.000 E(NOE )=30.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.660 E(kin)=49.631 temperature=3.486 | | Etotal =66.241 grad(E)=0.366 E(BOND)=40.738 E(ANGL)=34.301 | | E(DIHE)=12.542 E(IMPR)=5.341 E(VDW )=16.243 E(ELEC)=65.595 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1372.973 E(kin)=7125.110 temperature=500.491 | | Etotal =-8498.083 grad(E)=35.550 E(BOND)=2284.533 E(ANGL)=2019.374 | | E(DIHE)=1518.045 E(IMPR)=232.024 E(VDW )=369.580 E(ELEC)=-14973.504 | | E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=33.935 | | 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 1500 steps ----------------------- | E(kin)+E(total)=444.653 E(kin)=52.491 temperature=3.687 | | Etotal =440.979 grad(E)=0.566 E(BOND)=73.098 E(ANGL)=47.852 | | E(DIHE)=63.603 E(IMPR)=18.320 E(VDW )=120.154 E(ELEC)=288.266 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=7.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1819.356 E(kin)=7181.004 temperature=504.417 | | Etotal =-9000.360 grad(E)=35.241 E(BOND)=2216.083 E(ANGL)=1947.507 | | E(DIHE)=1484.572 E(IMPR)=210.626 E(VDW )=216.613 E(ELEC)=-15132.215 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=39.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1832.461 E(kin)=7122.447 temperature=500.304 | | Etotal =-8954.908 grad(E)=35.161 E(BOND)=2235.861 E(ANGL)=1976.360 | | E(DIHE)=1470.934 E(IMPR)=218.379 E(VDW )=261.538 E(ELEC)=-15168.499 | | E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=33.892 | | 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)=18.818 E(kin)=44.871 temperature=3.152 | | Etotal =47.313 grad(E)=0.359 E(BOND)=36.750 E(ANGL)=29.251 | | E(DIHE)=12.033 E(IMPR)=5.525 E(VDW )=32.354 E(ELEC)=25.695 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=3.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1387.795 E(kin)=7125.024 temperature=500.485 | | Etotal =-8512.819 grad(E)=35.537 E(BOND)=2282.963 E(ANGL)=2017.986 | | E(DIHE)=1516.525 E(IMPR)=231.584 E(VDW )=366.095 E(ELEC)=-14979.794 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=33.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=444.905 E(kin)=52.265 temperature=3.671 | | Etotal =441.335 grad(E)=0.564 E(BOND)=72.722 E(ANGL)=47.972 | | E(DIHE)=63.157 E(IMPR)=18.210 E(VDW )=119.873 E(ELEC)=285.701 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=7.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1884.952 E(kin)=7128.816 temperature=500.751 | | Etotal =-9013.768 grad(E)=34.983 E(BOND)=2243.546 E(ANGL)=2001.190 | | E(DIHE)=1488.961 E(IMPR)=201.212 E(VDW )=219.600 E(ELEC)=-15202.589 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=21.059 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1814.706 E(kin)=7124.209 temperature=500.428 | | Etotal =-8938.916 grad(E)=35.177 E(BOND)=2232.706 E(ANGL)=1976.375 | | E(DIHE)=1494.244 E(IMPR)=211.811 E(VDW )=210.364 E(ELEC)=-15113.968 | | E(HARM)=0.000 E(CDIH)=17.254 E(NCS )=0.000 E(NOE )=32.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.537 E(kin)=47.266 temperature=3.320 | | Etotal =63.753 grad(E)=0.252 E(BOND)=35.876 E(ANGL)=35.787 | | E(DIHE)=11.710 E(IMPR)=6.308 E(VDW )=12.565 E(ELEC)=45.130 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=6.056 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-1401.136 E(kin)=7124.998 temperature=500.483 | | Etotal =-8526.134 grad(E)=35.526 E(BOND)=2281.392 E(ANGL)=2016.686 | | E(DIHE)=1515.829 E(IMPR)=230.966 E(VDW )=361.228 E(ELEC)=-14983.987 | | E(HARM)=0.000 E(CDIH)=17.869 E(NCS )=0.000 E(NOE )=33.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=444.211 E(kin)=52.116 temperature=3.661 | | Etotal =440.810 grad(E)=0.561 E(BOND)=72.387 E(ANGL)=48.185 | | E(DIHE)=62.317 E(IMPR)=18.284 E(VDW )=121.077 E(ELEC)=282.282 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=7.536 | | 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 572621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1717.873 E(kin)=7171.256 temperature=503.733 | | Etotal =-8889.129 grad(E)=34.804 E(BOND)=2285.836 E(ANGL)=1932.167 | | E(DIHE)=1482.134 E(IMPR)=226.344 E(VDW )=259.966 E(ELEC)=-15133.158 | | E(HARM)=0.000 E(CDIH)=22.379 E(NCS )=0.000 E(NOE )=35.201 | | 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)=-1822.194 E(kin)=7097.697 temperature=498.566 | | Etotal =-8919.891 grad(E)=35.198 E(BOND)=2235.324 E(ANGL)=1975.534 | | E(DIHE)=1484.366 E(IMPR)=216.861 E(VDW )=241.683 E(ELEC)=-15127.376 | | E(HARM)=0.000 E(CDIH)=16.750 E(NCS )=0.000 E(NOE )=36.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.572 E(kin)=43.098 temperature=3.027 | | Etotal =80.538 grad(E)=0.324 E(BOND)=32.617 E(ANGL)=34.561 | | E(DIHE)=13.651 E(IMPR)=8.526 E(VDW )=34.675 E(ELEC)=27.546 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1413.895 E(kin)=7124.171 temperature=500.425 | | Etotal =-8538.066 grad(E)=35.516 E(BOND)=2279.996 E(ANGL)=2015.439 | | E(DIHE)=1514.875 E(IMPR)=230.538 E(VDW )=357.606 E(ELEC)=-14988.332 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=33.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=443.482 E(kin)=52.077 temperature=3.658 | | Etotal =439.519 grad(E)=0.558 E(BOND)=71.943 E(ANGL)=48.347 | | E(DIHE)=61.648 E(IMPR)=18.227 E(VDW )=121.127 E(ELEC)=279.097 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=7.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1744.660 E(kin)=7189.779 temperature=505.034 | | Etotal =-8934.439 grad(E)=34.912 E(BOND)=2227.401 E(ANGL)=2010.301 | | E(DIHE)=1452.344 E(IMPR)=238.573 E(VDW )=327.383 E(ELEC)=-15246.741 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=41.758 | | 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)=-1752.585 E(kin)=7122.653 temperature=500.319 | | Etotal =-8875.238 grad(E)=35.261 E(BOND)=2247.598 E(ANGL)=2033.087 | | E(DIHE)=1457.126 E(IMPR)=233.982 E(VDW )=284.793 E(ELEC)=-15181.447 | | E(HARM)=0.000 E(CDIH)=14.499 E(NCS )=0.000 E(NOE )=35.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.315 E(kin)=50.411 temperature=3.541 | | Etotal =55.292 grad(E)=0.249 E(BOND)=32.704 E(ANGL)=35.418 | | E(DIHE)=11.809 E(IMPR)=12.065 E(VDW )=29.620 E(ELEC)=50.723 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1423.857 E(kin)=7124.126 temperature=500.422 | | Etotal =-8547.983 grad(E)=35.508 E(BOND)=2279.043 E(ANGL)=2015.958 | | E(DIHE)=1513.177 E(IMPR)=230.640 E(VDW )=355.464 E(ELEC)=-14994.012 | | E(HARM)=0.000 E(CDIH)=17.737 E(NCS )=0.000 E(NOE )=34.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=440.682 E(kin)=52.029 temperature=3.655 | | Etotal =436.842 grad(E)=0.553 E(BOND)=71.309 E(ANGL)=48.109 | | E(DIHE)=61.547 E(IMPR)=18.085 E(VDW )=120.072 E(ELEC)=277.028 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=7.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1756.091 E(kin)=7032.083 temperature=493.957 | | Etotal =-8788.174 grad(E)=35.794 E(BOND)=2288.103 E(ANGL)=2055.216 | | E(DIHE)=1462.278 E(IMPR)=243.948 E(VDW )=231.038 E(ELEC)=-15117.617 | | E(HARM)=0.000 E(CDIH)=20.143 E(NCS )=0.000 E(NOE )=28.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.927 E(kin)=7117.654 temperature=499.967 | | Etotal =-8878.581 grad(E)=35.272 E(BOND)=2237.909 E(ANGL)=2022.671 | | E(DIHE)=1466.559 E(IMPR)=236.405 E(VDW )=258.381 E(ELEC)=-15154.818 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=35.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.774 E(kin)=45.968 temperature=3.229 | | Etotal =49.060 grad(E)=0.285 E(BOND)=36.387 E(ANGL)=29.394 | | E(DIHE)=4.559 E(IMPR)=10.752 E(VDW )=45.456 E(ELEC)=41.273 | | E(HARM)=0.000 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1433.487 E(kin)=7123.942 temperature=500.409 | | Etotal =-8557.429 grad(E)=35.502 E(BOND)=2277.868 E(ANGL)=2016.150 | | E(DIHE)=1511.845 E(IMPR)=230.804 E(VDW )=352.690 E(ELEC)=-14998.607 | | E(HARM)=0.000 E(CDIH)=17.760 E(NCS )=0.000 E(NOE )=34.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=437.975 E(kin)=51.877 temperature=3.644 | | Etotal =434.144 grad(E)=0.549 E(BOND)=70.883 E(ANGL)=47.689 | | E(DIHE)=61.161 E(IMPR)=17.943 E(VDW )=119.692 E(ELEC)=274.442 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=7.429 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1821.805 E(kin)=7102.720 temperature=498.918 | | Etotal =-8924.525 grad(E)=34.888 E(BOND)=2225.596 E(ANGL)=1986.894 | | E(DIHE)=1471.866 E(IMPR)=243.008 E(VDW )=264.582 E(ELEC)=-15175.243 | | E(HARM)=0.000 E(CDIH)=25.888 E(NCS )=0.000 E(NOE )=32.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.673 E(kin)=7126.068 temperature=500.558 | | Etotal =-8927.741 grad(E)=35.177 E(BOND)=2231.342 E(ANGL)=2011.381 | | E(DIHE)=1477.441 E(IMPR)=242.261 E(VDW )=253.076 E(ELEC)=-15191.111 | | E(HARM)=0.000 E(CDIH)=17.564 E(NCS )=0.000 E(NOE )=30.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.553 E(kin)=39.248 temperature=2.757 | | Etotal =45.167 grad(E)=0.226 E(BOND)=36.917 E(ANGL)=34.669 | | E(DIHE)=10.696 E(IMPR)=4.727 E(VDW )=21.519 E(ELEC)=57.921 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=4.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1443.715 E(kin)=7124.001 temperature=500.413 | | Etotal =-8567.715 grad(E)=35.493 E(BOND)=2276.576 E(ANGL)=2016.017 | | E(DIHE)=1510.889 E(IMPR)=231.123 E(VDW )=349.923 E(ELEC)=-15003.954 | | E(HARM)=0.000 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=33.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=436.103 E(kin)=51.569 temperature=3.622 | | Etotal =432.441 grad(E)=0.545 E(BOND)=70.578 E(ANGL)=47.382 | | E(DIHE)=60.596 E(IMPR)=17.809 E(VDW )=119.201 E(ELEC)=272.617 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=7.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1734.492 E(kin)=7073.611 temperature=496.874 | | Etotal =-8808.103 grad(E)=35.484 E(BOND)=2258.070 E(ANGL)=2089.416 | | E(DIHE)=1460.342 E(IMPR)=238.057 E(VDW )=261.330 E(ELEC)=-15155.730 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=28.333 | | 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)=-1755.664 E(kin)=7107.385 temperature=499.246 | | Etotal =-8863.049 grad(E)=35.224 E(BOND)=2234.734 E(ANGL)=2025.333 | | E(DIHE)=1467.122 E(IMPR)=246.147 E(VDW )=260.938 E(ELEC)=-15151.132 | | E(HARM)=0.000 E(CDIH)=20.866 E(NCS )=0.000 E(NOE )=32.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.675 E(kin)=42.052 temperature=2.954 | | Etotal =43.021 grad(E)=0.225 E(BOND)=29.407 E(ANGL)=35.607 | | E(DIHE)=5.797 E(IMPR)=5.172 E(VDW )=19.047 E(ELEC)=30.538 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1452.146 E(kin)=7123.551 temperature=500.382 | | Etotal =-8575.697 grad(E)=35.485 E(BOND)=2275.445 E(ANGL)=2016.269 | | E(DIHE)=1509.706 E(IMPR)=231.529 E(VDW )=347.518 E(ELEC)=-15007.932 | | E(HARM)=0.000 E(CDIH)=17.838 E(NCS )=0.000 E(NOE )=33.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=433.154 E(kin)=51.406 temperature=3.611 | | Etotal =429.296 grad(E)=0.540 E(BOND)=70.114 E(ANGL)=47.127 | | E(DIHE)=60.199 E(IMPR)=17.756 E(VDW )=118.503 E(ELEC)=270.012 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=7.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1676.317 E(kin)=7154.979 temperature=502.589 | | Etotal =-8831.296 grad(E)=35.218 E(BOND)=2214.435 E(ANGL)=2046.709 | | E(DIHE)=1476.004 E(IMPR)=219.679 E(VDW )=238.607 E(ELEC)=-15064.988 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=23.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.349 E(kin)=7113.177 temperature=499.653 | | Etotal =-8846.527 grad(E)=35.283 E(BOND)=2237.206 E(ANGL)=2019.914 | | E(DIHE)=1478.097 E(IMPR)=227.099 E(VDW )=226.232 E(ELEC)=-15083.185 | | E(HARM)=0.000 E(CDIH)=16.719 E(NCS )=0.000 E(NOE )=31.390 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.253 E(kin)=53.317 temperature=3.745 | | Etotal =63.455 grad(E)=0.486 E(BOND)=36.596 E(ANGL)=39.085 | | E(DIHE)=11.915 E(IMPR)=6.831 E(VDW )=18.685 E(ELEC)=26.981 | | E(HARM)=0.000 E(CDIH)=3.942 E(NCS )=0.000 E(NOE )=5.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1459.546 E(kin)=7123.278 temperature=500.362 | | Etotal =-8582.824 grad(E)=35.480 E(BOND)=2274.438 E(ANGL)=2016.365 | | E(DIHE)=1508.875 E(IMPR)=231.412 E(VDW )=344.327 E(ELEC)=-15009.912 | | E(HARM)=0.000 E(CDIH)=17.809 E(NCS )=0.000 E(NOE )=33.862 | | 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 1900 steps ----------------------- | E(kin)+E(total)=429.803 E(kin)=51.484 temperature=3.616 | | Etotal =425.946 grad(E)=0.540 E(BOND)=69.709 E(ANGL)=46.937 | | E(DIHE)=59.648 E(IMPR)=17.570 E(VDW )=118.573 E(ELEC)=266.743 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=7.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1730.741 E(kin)=7113.271 temperature=499.659 | | Etotal =-8844.011 grad(E)=35.464 E(BOND)=2213.164 E(ANGL)=2040.713 | | E(DIHE)=1484.214 E(IMPR)=228.031 E(VDW )=206.307 E(ELEC)=-15063.611 | | E(HARM)=0.000 E(CDIH)=22.516 E(NCS )=0.000 E(NOE )=24.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1710.853 E(kin)=7124.724 temperature=500.464 | | Etotal =-8835.577 grad(E)=35.317 E(BOND)=2241.070 E(ANGL)=2014.677 | | E(DIHE)=1472.986 E(IMPR)=225.881 E(VDW )=216.296 E(ELEC)=-15051.406 | | E(HARM)=0.000 E(CDIH)=18.755 E(NCS )=0.000 E(NOE )=26.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.684 E(kin)=35.433 temperature=2.489 | | Etotal =38.307 grad(E)=0.271 E(BOND)=30.908 E(ANGL)=34.530 | | E(DIHE)=6.396 E(IMPR)=3.737 E(VDW )=19.633 E(ELEC)=22.700 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=5.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1465.990 E(kin)=7123.316 temperature=500.365 | | Etotal =-8589.305 grad(E)=35.476 E(BOND)=2273.583 E(ANGL)=2016.322 | | E(DIHE)=1507.954 E(IMPR)=231.270 E(VDW )=341.044 E(ELEC)=-15010.976 | | E(HARM)=0.000 E(CDIH)=17.833 E(NCS )=0.000 E(NOE )=33.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=426.122 E(kin)=51.136 temperature=3.592 | | Etotal =422.388 grad(E)=0.535 E(BOND)=69.188 E(ANGL)=46.661 | | E(DIHE)=59.160 E(IMPR)=17.375 E(VDW )=118.821 E(ELEC)=263.408 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1763.896 E(kin)=7118.699 temperature=500.041 | | Etotal =-8882.595 grad(E)=35.590 E(BOND)=2261.720 E(ANGL)=1997.510 | | E(DIHE)=1468.270 E(IMPR)=229.853 E(VDW )=259.971 E(ELEC)=-15151.949 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=36.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.833 E(kin)=7123.137 temperature=500.353 | | Etotal =-8883.970 grad(E)=35.275 E(BOND)=2233.822 E(ANGL)=2049.349 | | E(DIHE)=1465.004 E(IMPR)=229.485 E(VDW )=239.852 E(ELEC)=-15156.082 | | E(HARM)=0.000 E(CDIH)=15.614 E(NCS )=0.000 E(NOE )=38.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.941 E(kin)=37.055 temperature=2.603 | | Etotal =38.505 grad(E)=0.215 E(BOND)=32.730 E(ANGL)=30.682 | | E(DIHE)=11.852 E(IMPR)=3.691 E(VDW )=31.249 E(ELEC)=26.860 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=8.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1473.361 E(kin)=7123.311 temperature=500.365 | | Etotal =-8596.672 grad(E)=35.471 E(BOND)=2272.589 E(ANGL)=2017.147 | | E(DIHE)=1506.881 E(IMPR)=231.226 E(VDW )=338.514 E(ELEC)=-15014.604 | | E(HARM)=0.000 E(CDIH)=17.778 E(NCS )=0.000 E(NOE )=33.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=423.283 E(kin)=50.831 temperature=3.571 | | Etotal =419.649 grad(E)=0.531 E(BOND)=68.795 E(ANGL)=46.614 | | E(DIHE)=58.830 E(IMPR)=17.169 E(VDW )=118.488 E(ELEC)=261.114 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=7.428 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4776 SELRPN: 0 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.01278 -0.02739 -0.00640 ang. mom. [amu A/ps] :-311314.53718 277480.22493 41996.74715 kin. ener. [Kcal/mol] : 0.27243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 12496 exclusions, 4287 interactions(1-4) and 8209 GB exclusions NBONDS: found 572713 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)=-563.587 E(kin)=7233.577 temperature=508.110 | | Etotal =-7797.164 grad(E)=35.121 E(BOND)=2219.895 E(ANGL)=2053.978 | | E(DIHE)=2447.116 E(IMPR)=321.795 E(VDW )=259.971 E(ELEC)=-15151.949 | | E(HARM)=0.000 E(CDIH)=15.285 E(NCS )=0.000 E(NOE )=36.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-854.204 E(kin)=7093.139 temperature=498.245 | | Etotal =-7947.343 grad(E)=35.603 E(BOND)=2252.093 E(ANGL)=2035.144 | | E(DIHE)=2331.013 E(IMPR)=269.913 E(VDW )=148.822 E(ELEC)=-15040.046 | | E(HARM)=0.000 E(CDIH)=13.874 E(NCS )=0.000 E(NOE )=41.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-752.572 E(kin)=7152.871 temperature=502.441 | | Etotal =-7905.444 grad(E)=35.471 E(BOND)=2257.686 E(ANGL)=2102.766 | | E(DIHE)=2351.562 E(IMPR)=285.686 E(VDW )=212.687 E(ELEC)=-15167.513 | | E(HARM)=0.000 E(CDIH)=15.985 E(NCS )=0.000 E(NOE )=35.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.651 E(kin)=50.255 temperature=3.530 | | Etotal =98.965 grad(E)=0.334 E(BOND)=45.624 E(ANGL)=44.430 | | E(DIHE)=29.141 E(IMPR)=16.518 E(VDW )=31.057 E(ELEC)=66.767 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=5.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-771.749 E(kin)=7116.455 temperature=499.883 | | Etotal =-7888.204 grad(E)=35.192 E(BOND)=2222.600 E(ANGL)=2047.612 | | E(DIHE)=2332.573 E(IMPR)=265.975 E(VDW )=208.293 E(ELEC)=-15019.607 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=36.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-851.601 E(kin)=7107.216 temperature=499.234 | | Etotal =-7958.817 grad(E)=35.315 E(BOND)=2235.117 E(ANGL)=2035.909 | | E(DIHE)=2331.672 E(IMPR)=270.401 E(VDW )=176.821 E(ELEC)=-15061.522 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=35.029 | | 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)=27.679 E(kin)=43.537 temperature=3.058 | | Etotal =57.216 grad(E)=0.239 E(BOND)=40.558 E(ANGL)=29.403 | | E(DIHE)=11.055 E(IMPR)=6.566 E(VDW )=34.852 E(ELEC)=20.203 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-802.087 E(kin)=7130.044 temperature=500.838 | | Etotal =-7932.130 grad(E)=35.393 E(BOND)=2246.402 E(ANGL)=2069.337 | | E(DIHE)=2341.617 E(IMPR)=278.044 E(VDW )=194.754 E(ELEC)=-15114.517 | | E(HARM)=0.000 E(CDIH)=16.871 E(NCS )=0.000 E(NOE )=35.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=90.590 E(kin)=52.265 temperature=3.671 | | Etotal =85.124 grad(E)=0.301 E(BOND)=44.616 E(ANGL)=50.366 | | E(DIHE)=24.179 E(IMPR)=14.710 E(VDW )=37.566 E(ELEC)=72.398 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=5.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-839.524 E(kin)=7099.067 temperature=498.662 | | Etotal =-7938.591 grad(E)=35.119 E(BOND)=2217.025 E(ANGL)=2076.726 | | E(DIHE)=2274.429 E(IMPR)=299.586 E(VDW )=261.857 E(ELEC)=-15120.199 | | E(HARM)=0.000 E(CDIH)=23.136 E(NCS )=0.000 E(NOE )=28.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-807.747 E(kin)=7126.189 temperature=500.567 | | Etotal =-7933.937 grad(E)=35.376 E(BOND)=2245.553 E(ANGL)=2064.386 | | E(DIHE)=2309.295 E(IMPR)=274.403 E(VDW )=237.668 E(ELEC)=-15117.350 | | E(HARM)=0.000 E(CDIH)=17.994 E(NCS )=0.000 E(NOE )=34.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.142 E(kin)=49.203 temperature=3.456 | | Etotal =76.773 grad(E)=0.199 E(BOND)=29.804 E(ANGL)=21.738 | | E(DIHE)=20.199 E(IMPR)=8.120 E(VDW )=14.389 E(ELEC)=63.059 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-803.974 E(kin)=7128.759 temperature=500.747 | | Etotal =-7932.732 grad(E)=35.387 E(BOND)=2246.119 E(ANGL)=2067.687 | | E(DIHE)=2330.843 E(IMPR)=276.830 E(VDW )=209.059 E(ELEC)=-15115.461 | | E(HARM)=0.000 E(CDIH)=17.245 E(NCS )=0.000 E(NOE )=34.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=83.022 E(kin)=51.297 temperature=3.603 | | Etotal =82.439 grad(E)=0.271 E(BOND)=40.290 E(ANGL)=43.059 | | E(DIHE)=27.530 E(IMPR)=13.007 E(VDW )=37.670 E(ELEC)=69.438 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=5.775 | | 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 572969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-887.624 E(kin)=7110.864 temperature=499.490 | | Etotal =-7998.489 grad(E)=35.561 E(BOND)=2239.200 E(ANGL)=2066.149 | | E(DIHE)=2300.814 E(IMPR)=274.598 E(VDW )=250.166 E(ELEC)=-15188.682 | | E(HARM)=0.000 E(CDIH)=30.925 E(NCS )=0.000 E(NOE )=28.342 | | 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)=-868.091 E(kin)=7125.792 temperature=500.539 | | Etotal =-7993.883 grad(E)=35.361 E(BOND)=2242.984 E(ANGL)=2053.470 | | E(DIHE)=2296.766 E(IMPR)=282.295 E(VDW )=257.863 E(ELEC)=-15178.825 | | E(HARM)=0.000 E(CDIH)=20.693 E(NCS )=0.000 E(NOE )=30.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.832 E(kin)=44.616 temperature=3.134 | | Etotal =53.871 grad(E)=0.197 E(BOND)=41.049 E(ANGL)=37.654 | | E(DIHE)=14.449 E(IMPR)=14.188 E(VDW )=22.499 E(ELEC)=23.828 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=4.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-820.003 E(kin)=7128.017 temperature=500.695 | | Etotal =-7948.020 grad(E)=35.381 E(BOND)=2245.335 E(ANGL)=2064.133 | | E(DIHE)=2322.324 E(IMPR)=278.196 E(VDW )=221.260 E(ELEC)=-15131.302 | | E(HARM)=0.000 E(CDIH)=18.107 E(NCS )=0.000 E(NOE )=33.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=79.361 E(kin)=49.728 temperature=3.493 | | Etotal =80.770 grad(E)=0.255 E(BOND)=40.504 E(ANGL)=42.225 | | E(DIHE)=28.954 E(IMPR)=13.521 E(VDW )=40.465 E(ELEC)=67.164 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=5.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.02343 0.06925 -0.06176 ang. mom. [amu A/ps] : -90689.68118-159312.50689 -71316.80964 kin. ener. [Kcal/mol] : 2.61370 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-1169.664 E(kin)=6705.000 temperature=470.981 | | Etotal =-7874.663 grad(E)=35.077 E(BOND)=2196.017 E(ANGL)=2123.318 | | E(DIHE)=2300.814 E(IMPR)=384.437 E(VDW )=250.166 E(ELEC)=-15188.682 | | E(HARM)=0.000 E(CDIH)=30.925 E(NCS )=0.000 E(NOE )=28.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1444.811 E(kin)=6680.163 temperature=469.237 | | Etotal =-8124.974 grad(E)=35.310 E(BOND)=2189.503 E(ANGL)=2047.483 | | E(DIHE)=2317.892 E(IMPR)=311.783 E(VDW )=212.635 E(ELEC)=-15258.116 | | E(HARM)=0.000 E(CDIH)=22.289 E(NCS )=0.000 E(NOE )=31.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1344.885 E(kin)=6796.727 temperature=477.424 | | Etotal =-8141.613 grad(E)=34.926 E(BOND)=2185.666 E(ANGL)=2020.098 | | E(DIHE)=2316.967 E(IMPR)=333.566 E(VDW )=211.124 E(ELEC)=-15266.653 | | E(HARM)=0.000 E(CDIH)=19.660 E(NCS )=0.000 E(NOE )=37.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.763 E(kin)=62.084 temperature=4.361 | | Etotal =117.352 grad(E)=0.347 E(BOND)=47.568 E(ANGL)=50.164 | | E(DIHE)=7.755 E(IMPR)=20.239 E(VDW )=22.488 E(ELEC)=35.972 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1566.314 E(kin)=6730.741 temperature=472.789 | | Etotal =-8297.055 grad(E)=34.904 E(BOND)=2163.382 E(ANGL)=1967.557 | | E(DIHE)=2287.510 E(IMPR)=288.927 E(VDW )=237.173 E(ELEC)=-15309.271 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=47.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1502.871 E(kin)=6778.103 temperature=476.116 | | Etotal =-8280.974 grad(E)=34.703 E(BOND)=2164.537 E(ANGL)=1977.485 | | E(DIHE)=2298.137 E(IMPR)=306.778 E(VDW )=214.661 E(ELEC)=-15298.186 | | E(HARM)=0.000 E(CDIH)=21.494 E(NCS )=0.000 E(NOE )=34.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.870 E(kin)=43.257 temperature=3.038 | | Etotal =54.991 grad(E)=0.359 E(BOND)=30.754 E(ANGL)=41.172 | | E(DIHE)=8.941 E(IMPR)=12.997 E(VDW )=18.865 E(ELEC)=30.234 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=10.575 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1423.878 E(kin)=6787.415 temperature=476.770 | | Etotal =-8211.293 grad(E)=34.815 E(BOND)=2175.101 E(ANGL)=1998.792 | | E(DIHE)=2307.552 E(IMPR)=320.172 E(VDW )=212.892 E(ELEC)=-15282.419 | | E(HARM)=0.000 E(CDIH)=20.577 E(NCS )=0.000 E(NOE )=36.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.899 E(kin)=54.309 temperature=3.815 | | Etotal =115.122 grad(E)=0.370 E(BOND)=41.423 E(ANGL)=50.594 | | E(DIHE)=12.597 E(IMPR)=21.649 E(VDW )=20.831 E(ELEC)=36.778 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=8.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1585.546 E(kin)=6722.068 temperature=472.180 | | Etotal =-8307.614 grad(E)=34.775 E(BOND)=2189.576 E(ANGL)=1905.209 | | E(DIHE)=2330.975 E(IMPR)=296.179 E(VDW )=295.838 E(ELEC)=-15373.044 | | E(HARM)=0.000 E(CDIH)=19.644 E(NCS )=0.000 E(NOE )=28.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1585.384 E(kin)=6764.723 temperature=475.176 | | Etotal =-8350.107 grad(E)=34.578 E(BOND)=2162.560 E(ANGL)=1922.124 | | E(DIHE)=2306.950 E(IMPR)=293.106 E(VDW )=270.136 E(ELEC)=-15358.350 | | E(HARM)=0.000 E(CDIH)=18.161 E(NCS )=0.000 E(NOE )=35.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.250 E(kin)=44.391 temperature=3.118 | | Etotal =49.578 grad(E)=0.328 E(BOND)=27.588 E(ANGL)=39.698 | | E(DIHE)=16.927 E(IMPR)=4.935 E(VDW )=14.049 E(ELEC)=28.402 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=5.286 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1477.713 E(kin)=6779.851 temperature=476.239 | | Etotal =-8257.565 grad(E)=34.736 E(BOND)=2170.921 E(ANGL)=1973.236 | | E(DIHE)=2307.352 E(IMPR)=311.150 E(VDW )=231.973 E(ELEC)=-15307.729 | | E(HARM)=0.000 E(CDIH)=19.772 E(NCS )=0.000 E(NOE )=35.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.595 E(kin)=52.322 temperature=3.675 | | Etotal =118.054 grad(E)=0.374 E(BOND)=37.849 E(ANGL)=59.481 | | E(DIHE)=14.191 E(IMPR)=21.985 E(VDW )=32.913 E(ELEC)=49.516 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=7.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1628.250 E(kin)=6794.122 temperature=477.241 | | Etotal =-8422.372 grad(E)=34.319 E(BOND)=2149.215 E(ANGL)=1950.236 | | E(DIHE)=2331.412 E(IMPR)=301.621 E(VDW )=239.296 E(ELEC)=-15429.966 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=22.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1585.556 E(kin)=6768.032 temperature=475.409 | | Etotal =-8353.588 grad(E)=34.595 E(BOND)=2162.402 E(ANGL)=1969.630 | | E(DIHE)=2318.947 E(IMPR)=302.987 E(VDW )=262.506 E(ELEC)=-15420.187 | | E(HARM)=0.000 E(CDIH)=18.369 E(NCS )=0.000 E(NOE )=31.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.851 E(kin)=56.367 temperature=3.959 | | Etotal =64.759 grad(E)=0.481 E(BOND)=41.581 E(ANGL)=41.820 | | E(DIHE)=6.945 E(IMPR)=8.018 E(VDW )=18.545 E(ELEC)=23.340 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1504.674 E(kin)=6776.896 temperature=476.031 | | Etotal =-8281.570 grad(E)=34.701 E(BOND)=2168.791 E(ANGL)=1972.334 | | E(DIHE)=2310.250 E(IMPR)=309.109 E(VDW )=239.606 E(ELEC)=-15335.844 | | E(HARM)=0.000 E(CDIH)=19.421 E(NCS )=0.000 E(NOE )=34.761 | | 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 200 steps ----------------------- | E(kin)+E(total)=117.607 E(kin)=53.607 temperature=3.766 | | Etotal =115.021 grad(E)=0.408 E(BOND)=38.991 E(ANGL)=55.616 | | E(DIHE)=13.722 E(IMPR)=19.776 E(VDW )=32.760 E(ELEC)=65.927 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=6.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.01719 0.01012 0.00535 ang. mom. [amu A/ps] : -25221.56997-152940.55059 -75247.77751 kin. ener. [Kcal/mol] : 0.12167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-1828.688 E(kin)=6456.603 temperature=453.533 | | Etotal =-8285.291 grad(E)=33.930 E(BOND)=2108.286 E(ANGL)=2007.598 | | E(DIHE)=2331.412 E(IMPR)=422.269 E(VDW )=239.296 E(ELEC)=-15429.966 | | E(HARM)=0.000 E(CDIH)=12.948 E(NCS )=0.000 E(NOE )=22.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2215.261 E(kin)=6400.334 temperature=449.580 | | Etotal =-8615.595 grad(E)=33.605 E(BOND)=2075.171 E(ANGL)=1854.435 | | E(DIHE)=2324.039 E(IMPR)=343.919 E(VDW )=269.777 E(ELEC)=-15535.417 | | E(HARM)=0.000 E(CDIH)=16.455 E(NCS )=0.000 E(NOE )=36.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2081.542 E(kin)=6452.856 temperature=453.270 | | Etotal =-8534.398 grad(E)=33.816 E(BOND)=2085.109 E(ANGL)=1909.912 | | E(DIHE)=2307.849 E(IMPR)=355.216 E(VDW )=254.654 E(ELEC)=-15492.798 | | E(HARM)=0.000 E(CDIH)=14.709 E(NCS )=0.000 E(NOE )=30.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.167 E(kin)=46.708 temperature=3.281 | | Etotal =99.931 grad(E)=0.273 E(BOND)=43.800 E(ANGL)=50.304 | | E(DIHE)=9.539 E(IMPR)=24.864 E(VDW )=22.332 E(ELEC)=45.718 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2241.746 E(kin)=6368.985 temperature=447.378 | | Etotal =-8610.731 grad(E)=34.130 E(BOND)=2130.886 E(ANGL)=1891.257 | | E(DIHE)=2291.340 E(IMPR)=334.319 E(VDW )=294.116 E(ELEC)=-15617.382 | | E(HARM)=0.000 E(CDIH)=20.961 E(NCS )=0.000 E(NOE )=43.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2243.222 E(kin)=6410.503 temperature=450.295 | | Etotal =-8653.725 grad(E)=33.584 E(BOND)=2070.192 E(ANGL)=1847.348 | | E(DIHE)=2299.728 E(IMPR)=329.913 E(VDW )=307.506 E(ELEC)=-15555.822 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=33.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.066 E(kin)=50.467 temperature=3.545 | | Etotal =54.754 grad(E)=0.392 E(BOND)=38.843 E(ANGL)=42.735 | | E(DIHE)=14.308 E(IMPR)=13.249 E(VDW )=54.487 E(ELEC)=42.269 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=5.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2162.382 E(kin)=6431.680 temperature=451.782 | | Etotal =-8594.062 grad(E)=33.700 E(BOND)=2077.651 E(ANGL)=1878.630 | | E(DIHE)=2303.788 E(IMPR)=342.565 E(VDW )=281.080 E(ELEC)=-15524.310 | | E(HARM)=0.000 E(CDIH)=14.206 E(NCS )=0.000 E(NOE )=32.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.722 E(kin)=53.035 temperature=3.725 | | Etotal =100.259 grad(E)=0.357 E(BOND)=42.062 E(ANGL)=56.187 | | E(DIHE)=12.820 E(IMPR)=23.600 E(VDW )=49.316 E(ELEC)=54.142 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=6.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2347.429 E(kin)=6370.071 temperature=447.455 | | Etotal =-8717.500 grad(E)=33.318 E(BOND)=2056.163 E(ANGL)=1842.048 | | E(DIHE)=2283.545 E(IMPR)=307.962 E(VDW )=413.693 E(ELEC)=-15663.763 | | E(HARM)=0.000 E(CDIH)=11.744 E(NCS )=0.000 E(NOE )=31.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2328.181 E(kin)=6418.104 temperature=450.829 | | Etotal =-8746.285 grad(E)=33.421 E(BOND)=2054.164 E(ANGL)=1834.750 | | E(DIHE)=2292.310 E(IMPR)=333.925 E(VDW )=264.428 E(ELEC)=-15574.773 | | E(HARM)=0.000 E(CDIH)=15.813 E(NCS )=0.000 E(NOE )=33.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.455 E(kin)=53.276 temperature=3.742 | | Etotal =53.716 grad(E)=0.366 E(BOND)=38.489 E(ANGL)=35.921 | | E(DIHE)=8.756 E(IMPR)=13.050 E(VDW )=55.296 E(ELEC)=51.102 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=7.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2217.648 E(kin)=6427.155 temperature=451.464 | | Etotal =-8644.803 grad(E)=33.607 E(BOND)=2069.822 E(ANGL)=1864.003 | | E(DIHE)=2299.962 E(IMPR)=339.685 E(VDW )=275.529 E(ELEC)=-15541.131 | | E(HARM)=0.000 E(CDIH)=14.742 E(NCS )=0.000 E(NOE )=32.585 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.099 E(kin)=53.500 temperature=3.758 | | Etotal =113.191 grad(E)=0.383 E(BOND)=42.377 E(ANGL)=54.430 | | E(DIHE)=12.822 E(IMPR)=21.087 E(VDW )=51.983 E(ELEC)=58.229 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=6.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2315.537 E(kin)=6481.083 temperature=455.253 | | Etotal =-8796.621 grad(E)=33.353 E(BOND)=2038.224 E(ANGL)=1853.592 | | E(DIHE)=2296.752 E(IMPR)=318.920 E(VDW )=231.024 E(ELEC)=-15580.618 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=29.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.485 E(kin)=6405.102 temperature=449.915 | | Etotal =-8675.587 grad(E)=33.522 E(BOND)=2069.232 E(ANGL)=1847.731 | | E(DIHE)=2287.075 E(IMPR)=324.113 E(VDW )=304.368 E(ELEC)=-15561.280 | | E(HARM)=0.000 E(CDIH)=17.195 E(NCS )=0.000 E(NOE )=35.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.157 E(kin)=50.003 temperature=3.512 | | Etotal =51.037 grad(E)=0.183 E(BOND)=32.343 E(ANGL)=33.516 | | E(DIHE)=8.827 E(IMPR)=8.890 E(VDW )=59.522 E(ELEC)=36.709 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=4.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2230.857 E(kin)=6421.641 temperature=451.077 | | Etotal =-8652.499 grad(E)=33.586 E(BOND)=2069.674 E(ANGL)=1859.935 | | E(DIHE)=2296.740 E(IMPR)=335.792 E(VDW )=282.739 E(ELEC)=-15546.169 | | E(HARM)=0.000 E(CDIH)=15.355 E(NCS )=0.000 E(NOE )=33.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.524 E(kin)=53.506 temperature=3.758 | | Etotal =102.167 grad(E)=0.346 E(BOND)=40.106 E(ANGL)=50.522 | | E(DIHE)=13.188 E(IMPR)=19.968 E(VDW )=55.392 E(ELEC)=54.369 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=6.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.07580 0.04889 -0.03761 ang. mom. [amu A/ps] :-194079.53927-171340.50454 96248.74025 kin. ener. [Kcal/mol] : 2.72530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-2580.246 E(kin)=6074.435 temperature=426.688 | | Etotal =-8654.681 grad(E)=33.006 E(BOND)=1999.098 E(ANGL)=1907.089 | | E(DIHE)=2296.752 E(IMPR)=446.488 E(VDW )=231.024 E(ELEC)=-15580.618 | | E(HARM)=0.000 E(CDIH)=15.709 E(NCS )=0.000 E(NOE )=29.775 | | 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 574178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3050.939 E(kin)=6014.558 temperature=422.482 | | Etotal =-9065.497 grad(E)=32.556 E(BOND)=1927.087 E(ANGL)=1771.519 | | E(DIHE)=2290.806 E(IMPR)=352.729 E(VDW )=243.761 E(ELEC)=-15692.812 | | E(HARM)=0.000 E(CDIH)=13.475 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2857.669 E(kin)=6107.115 temperature=428.984 | | Etotal =-8964.785 grad(E)=32.549 E(BOND)=1982.470 E(ANGL)=1778.891 | | E(DIHE)=2290.733 E(IMPR)=363.980 E(VDW )=224.281 E(ELEC)=-15650.847 | | E(HARM)=0.000 E(CDIH)=15.245 E(NCS )=0.000 E(NOE )=30.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.373 E(kin)=55.110 temperature=3.871 | | Etotal =137.701 grad(E)=0.428 E(BOND)=44.419 E(ANGL)=46.783 | | E(DIHE)=3.377 E(IMPR)=20.762 E(VDW )=11.835 E(ELEC)=73.328 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=3.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3116.191 E(kin)=5985.755 temperature=420.459 | | Etotal =-9101.946 grad(E)=32.903 E(BOND)=1970.317 E(ANGL)=1775.443 | | E(DIHE)=2278.603 E(IMPR)=330.199 E(VDW )=320.319 E(ELEC)=-15828.081 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=38.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3045.295 E(kin)=6059.610 temperature=425.647 | | Etotal =-9104.906 grad(E)=32.254 E(BOND)=1962.102 E(ANGL)=1727.236 | | E(DIHE)=2293.733 E(IMPR)=334.950 E(VDW )=337.214 E(ELEC)=-15808.693 | | E(HARM)=0.000 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=32.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.234 E(kin)=62.801 temperature=4.411 | | Etotal =83.724 grad(E)=0.472 E(BOND)=44.391 E(ANGL)=33.956 | | E(DIHE)=9.683 E(IMPR)=9.347 E(VDW )=41.203 E(ELEC)=85.201 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=4.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2951.482 E(kin)=6083.363 temperature=427.315 | | Etotal =-9034.845 grad(E)=32.402 E(BOND)=1972.286 E(ANGL)=1753.063 | | E(DIHE)=2292.233 E(IMPR)=349.465 E(VDW )=280.747 E(ELEC)=-15729.770 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=31.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.507 E(kin)=63.677 temperature=4.473 | | Etotal =133.769 grad(E)=0.474 E(BOND)=45.558 E(ANGL)=48.351 | | E(DIHE)=7.405 E(IMPR)=21.678 E(VDW )=64.089 E(ELEC)=112.013 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=4.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 576271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3051.704 E(kin)=6058.338 temperature=425.558 | | Etotal =-9110.042 grad(E)=32.576 E(BOND)=1936.916 E(ANGL)=1745.080 | | E(DIHE)=2306.598 E(IMPR)=323.290 E(VDW )=393.656 E(ELEC)=-15868.627 | | E(HARM)=0.000 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=38.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3064.403 E(kin)=6043.413 temperature=424.509 | | Etotal =-9107.816 grad(E)=32.270 E(BOND)=1957.129 E(ANGL)=1750.995 | | E(DIHE)=2298.430 E(IMPR)=334.828 E(VDW )=317.909 E(ELEC)=-15815.853 | | E(HARM)=0.000 E(CDIH)=15.124 E(NCS )=0.000 E(NOE )=33.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.950 E(kin)=37.240 temperature=2.616 | | Etotal =43.076 grad(E)=0.386 E(BOND)=31.824 E(ANGL)=39.911 | | E(DIHE)=7.942 E(IMPR)=7.051 E(VDW )=33.963 E(ELEC)=43.474 | | E(HARM)=0.000 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2989.122 E(kin)=6070.046 temperature=426.380 | | Etotal =-9059.169 grad(E)=32.358 E(BOND)=1967.234 E(ANGL)=1752.374 | | E(DIHE)=2294.298 E(IMPR)=344.586 E(VDW )=293.134 E(ELEC)=-15758.464 | | E(HARM)=0.000 E(CDIH)=15.385 E(NCS )=0.000 E(NOE )=32.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.113 E(kin)=59.331 temperature=4.168 | | Etotal =117.180 grad(E)=0.451 E(BOND)=42.099 E(ANGL)=45.722 | | E(DIHE)=8.131 E(IMPR)=19.428 E(VDW )=58.563 E(ELEC)=103.157 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3055.425 E(kin)=5992.821 temperature=420.955 | | Etotal =-9048.246 grad(E)=32.493 E(BOND)=1982.765 E(ANGL)=1780.562 | | E(DIHE)=2320.589 E(IMPR)=345.559 E(VDW )=336.428 E(ELEC)=-15866.328 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=37.333 | | 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)=-3050.938 E(kin)=6049.294 temperature=424.922 | | Etotal =-9100.232 grad(E)=32.299 E(BOND)=1966.606 E(ANGL)=1748.307 | | E(DIHE)=2313.653 E(IMPR)=349.786 E(VDW )=331.687 E(ELEC)=-15850.157 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=28.664 | | 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)=19.446 E(kin)=46.276 temperature=3.251 | | Etotal =48.546 grad(E)=0.370 E(BOND)=21.311 E(ANGL)=34.180 | | E(DIHE)=8.987 E(IMPR)=13.658 E(VDW )=24.393 E(ELEC)=26.256 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3004.576 E(kin)=6064.858 temperature=426.016 | | Etotal =-9069.434 grad(E)=32.343 E(BOND)=1967.077 E(ANGL)=1751.357 | | E(DIHE)=2299.137 E(IMPR)=345.886 E(VDW )=302.772 E(ELEC)=-15781.387 | | E(HARM)=0.000 E(CDIH)=14.344 E(NCS )=0.000 E(NOE )=31.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.064 E(kin)=57.063 temperature=4.008 | | Etotal =105.848 grad(E)=0.433 E(BOND)=37.985 E(ANGL)=43.163 | | E(DIHE)=11.833 E(IMPR)=18.298 E(VDW )=54.769 E(ELEC)=98.640 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=4.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.02186 -0.00956 -0.00697 ang. mom. [amu A/ps] :-108928.08448 -10974.14864-142757.70188 kin. ener. [Kcal/mol] : 0.17625 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-3137.731 E(kin)=5754.772 temperature=404.234 | | Etotal =-8892.503 grad(E)=32.260 E(BOND)=1945.634 E(ANGL)=1835.211 | | E(DIHE)=2320.589 E(IMPR)=483.783 E(VDW )=336.428 E(ELEC)=-15866.328 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=37.333 | | 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 580536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3744.450 E(kin)=5699.567 temperature=400.356 | | Etotal =-9444.017 grad(E)=31.401 E(BOND)=1846.692 E(ANGL)=1721.753 | | E(DIHE)=2307.458 E(IMPR)=335.500 E(VDW )=306.080 E(ELEC)=-16019.133 | | E(HARM)=0.000 E(CDIH)=22.999 E(NCS )=0.000 E(NOE )=34.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3516.715 E(kin)=5768.204 temperature=405.178 | | Etotal =-9284.918 grad(E)=31.535 E(BOND)=1899.548 E(ANGL)=1693.984 | | E(DIHE)=2314.189 E(IMPR)=388.253 E(VDW )=316.665 E(ELEC)=-15943.377 | | E(HARM)=0.000 E(CDIH)=13.094 E(NCS )=0.000 E(NOE )=32.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=184.042 E(kin)=50.255 temperature=3.530 | | Etotal =157.005 grad(E)=0.447 E(BOND)=32.301 E(ANGL)=44.086 | | E(DIHE)=18.275 E(IMPR)=32.820 E(VDW )=30.611 E(ELEC)=72.503 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3770.015 E(kin)=5669.438 temperature=398.240 | | Etotal =-9439.453 grad(E)=31.561 E(BOND)=1917.811 E(ANGL)=1661.552 | | E(DIHE)=2289.631 E(IMPR)=323.653 E(VDW )=386.652 E(ELEC)=-16080.672 | | E(HARM)=0.000 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=47.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3809.136 E(kin)=5697.626 temperature=400.220 | | Etotal =-9506.761 grad(E)=31.100 E(BOND)=1865.680 E(ANGL)=1641.601 | | E(DIHE)=2289.752 E(IMPR)=341.250 E(VDW )=329.917 E(ELEC)=-16024.504 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=34.735 | | 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)=28.349 E(kin)=40.064 temperature=2.814 | | Etotal =44.145 grad(E)=0.308 E(BOND)=24.662 E(ANGL)=38.286 | | E(DIHE)=9.926 E(IMPR)=14.792 E(VDW )=33.229 E(ELEC)=24.051 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=6.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3662.925 E(kin)=5732.915 temperature=402.699 | | Etotal =-9395.840 grad(E)=31.318 E(BOND)=1882.614 E(ANGL)=1667.793 | | E(DIHE)=2301.970 E(IMPR)=364.751 E(VDW )=323.291 E(ELEC)=-15983.940 | | E(HARM)=0.000 E(CDIH)=13.951 E(NCS )=0.000 E(NOE )=33.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.762 E(kin)=57.538 temperature=4.042 | | Etotal =160.010 grad(E)=0.441 E(BOND)=33.355 E(ANGL)=48.895 | | E(DIHE)=19.119 E(IMPR)=34.645 E(VDW )=32.627 E(ELEC)=67.550 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3843.221 E(kin)=5773.207 temperature=405.529 | | Etotal =-9616.429 grad(E)=30.909 E(BOND)=1867.472 E(ANGL)=1592.768 | | E(DIHE)=2318.626 E(IMPR)=348.974 E(VDW )=324.151 E(ELEC)=-16110.595 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=26.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3816.995 E(kin)=5704.652 temperature=400.713 | | Etotal =-9521.647 grad(E)=31.085 E(BOND)=1871.282 E(ANGL)=1635.522 | | E(DIHE)=2295.536 E(IMPR)=341.122 E(VDW )=393.507 E(ELEC)=-16107.431 | | E(HARM)=0.000 E(CDIH)=14.311 E(NCS )=0.000 E(NOE )=34.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.786 E(kin)=35.367 temperature=2.484 | | Etotal =38.062 grad(E)=0.268 E(BOND)=30.651 E(ANGL)=25.509 | | E(DIHE)=9.982 E(IMPR)=14.913 E(VDW )=43.413 E(ELEC)=21.949 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=5.525 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3714.282 E(kin)=5723.494 temperature=402.037 | | Etotal =-9437.775 grad(E)=31.240 E(BOND)=1878.837 E(ANGL)=1657.036 | | E(DIHE)=2299.825 E(IMPR)=356.875 E(VDW )=346.696 E(ELEC)=-16025.104 | | E(HARM)=0.000 E(CDIH)=14.071 E(NCS )=0.000 E(NOE )=33.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.608 E(kin)=52.930 temperature=3.718 | | Etotal =145.152 grad(E)=0.407 E(BOND)=32.915 E(ANGL)=45.190 | | E(DIHE)=16.915 E(IMPR)=31.598 E(VDW )=49.331 E(ELEC)=81.188 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=5.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3930.953 E(kin)=5667.340 temperature=398.093 | | Etotal =-9598.292 grad(E)=31.142 E(BOND)=1911.044 E(ANGL)=1580.025 | | E(DIHE)=2304.467 E(IMPR)=372.632 E(VDW )=350.231 E(ELEC)=-16161.792 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=27.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.987 E(kin)=5703.057 temperature=400.601 | | Etotal =-9629.044 grad(E)=30.991 E(BOND)=1865.131 E(ANGL)=1612.312 | | E(DIHE)=2305.275 E(IMPR)=359.468 E(VDW )=346.411 E(ELEC)=-16160.007 | | E(HARM)=0.000 E(CDIH)=13.306 E(NCS )=0.000 E(NOE )=29.060 | | 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)=31.758 E(kin)=37.391 temperature=2.626 | | Etotal =40.533 grad(E)=0.241 E(BOND)=28.435 E(ANGL)=29.305 | | E(DIHE)=5.542 E(IMPR)=12.363 E(VDW )=11.105 E(ELEC)=26.479 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3767.208 E(kin)=5718.385 temperature=401.678 | | Etotal =-9485.593 grad(E)=31.178 E(BOND)=1875.410 E(ANGL)=1645.855 | | E(DIHE)=2301.188 E(IMPR)=357.523 E(VDW )=346.625 E(ELEC)=-16058.830 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=32.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.021 E(kin)=50.289 temperature=3.532 | | Etotal =151.894 grad(E)=0.388 E(BOND)=32.402 E(ANGL)=46.058 | | E(DIHE)=15.094 E(IMPR)=28.076 E(VDW )=43.081 E(ELEC)=92.364 | | E(HARM)=0.000 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=5.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.03149 0.01100 0.07327 ang. mom. [amu A/ps] : -6905.84842 -78440.34339 193002.45627 kin. ener. [Kcal/mol] : 1.84970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-4128.398 E(kin)=5308.615 temperature=372.895 | | Etotal =-9437.013 grad(E)=30.954 E(BOND)=1874.030 E(ANGL)=1629.266 | | E(DIHE)=2304.467 E(IMPR)=521.686 E(VDW )=350.231 E(ELEC)=-16161.792 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=27.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4634.701 E(kin)=5343.898 temperature=375.373 | | Etotal =-9978.599 grad(E)=30.130 E(BOND)=1762.882 E(ANGL)=1517.753 | | E(DIHE)=2287.501 E(IMPR)=348.935 E(VDW )=299.122 E(ELEC)=-16240.587 | | E(HARM)=0.000 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=36.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4405.235 E(kin)=5401.308 temperature=379.406 | | Etotal =-9806.543 grad(E)=30.280 E(BOND)=1801.203 E(ANGL)=1568.432 | | E(DIHE)=2292.015 E(IMPR)=394.372 E(VDW )=307.141 E(ELEC)=-16209.690 | | E(HARM)=0.000 E(CDIH)=11.963 E(NCS )=0.000 E(NOE )=28.021 | | 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)=166.025 E(kin)=32.517 temperature=2.284 | | Etotal =155.911 grad(E)=0.271 E(BOND)=39.006 E(ANGL)=35.756 | | E(DIHE)=12.506 E(IMPR)=38.212 E(VDW )=25.833 E(ELEC)=33.452 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4693.574 E(kin)=5331.927 temperature=374.532 | | Etotal =-10025.501 grad(E)=30.133 E(BOND)=1786.722 E(ANGL)=1514.329 | | E(DIHE)=2294.847 E(IMPR)=322.481 E(VDW )=497.493 E(ELEC)=-16493.371 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=37.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4654.319 E(kin)=5345.654 temperature=375.496 | | Etotal =-9999.973 grad(E)=29.949 E(BOND)=1772.331 E(ANGL)=1525.934 | | E(DIHE)=2285.393 E(IMPR)=336.777 E(VDW )=396.931 E(ELEC)=-16364.005 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=33.915 | | 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)=20.184 E(kin)=26.118 temperature=1.835 | | Etotal =34.045 grad(E)=0.168 E(BOND)=26.479 E(ANGL)=28.801 | | E(DIHE)=8.538 E(IMPR)=17.496 E(VDW )=72.984 E(ELEC)=81.398 | | E(HARM)=0.000 E(CDIH)=2.451 E(NCS )=0.000 E(NOE )=5.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4529.777 E(kin)=5373.481 temperature=377.451 | | Etotal =-9903.258 grad(E)=30.115 E(BOND)=1786.767 E(ANGL)=1547.183 | | E(DIHE)=2288.704 E(IMPR)=365.574 E(VDW )=352.036 E(ELEC)=-16286.848 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=30.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.746 E(kin)=40.547 temperature=2.848 | | Etotal =148.619 grad(E)=0.280 E(BOND)=36.328 E(ANGL)=38.801 | | E(DIHE)=11.208 E(IMPR)=41.381 E(VDW )=70.799 E(ELEC)=99.124 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4749.442 E(kin)=5398.110 temperature=379.181 | | Etotal =-10147.552 grad(E)=29.539 E(BOND)=1753.624 E(ANGL)=1518.970 | | E(DIHE)=2298.361 E(IMPR)=363.773 E(VDW )=497.080 E(ELEC)=-16617.303 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=25.784 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4729.978 E(kin)=5346.541 temperature=375.559 | | Etotal =-10076.520 grad(E)=29.836 E(BOND)=1768.099 E(ANGL)=1511.236 | | E(DIHE)=2299.297 E(IMPR)=358.971 E(VDW )=461.039 E(ELEC)=-16522.020 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=32.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.257 E(kin)=44.232 temperature=3.107 | | Etotal =44.112 grad(E)=0.306 E(BOND)=31.071 E(ANGL)=32.224 | | E(DIHE)=5.776 E(IMPR)=14.293 E(VDW )=21.349 E(ELEC)=39.085 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4596.511 E(kin)=5364.501 temperature=376.820 | | Etotal =-9961.012 grad(E)=30.022 E(BOND)=1780.544 E(ANGL)=1535.201 | | E(DIHE)=2292.235 E(IMPR)=363.373 E(VDW )=388.370 E(ELEC)=-16365.238 | | E(HARM)=0.000 E(CDIH)=12.990 E(NCS )=0.000 E(NOE )=31.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.323 E(kin)=43.698 temperature=3.069 | | Etotal =148.474 grad(E)=0.317 E(BOND)=35.764 E(ANGL)=40.459 | | E(DIHE)=10.945 E(IMPR)=34.920 E(VDW )=78.320 E(ELEC)=139.104 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4708.686 E(kin)=5354.390 temperature=376.110 | | Etotal =-10063.075 grad(E)=29.703 E(BOND)=1761.577 E(ANGL)=1545.938 | | E(DIHE)=2312.560 E(IMPR)=371.222 E(VDW )=360.858 E(ELEC)=-16449.623 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=25.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4749.078 E(kin)=5332.164 temperature=374.549 | | Etotal =-10081.243 grad(E)=29.831 E(BOND)=1767.734 E(ANGL)=1513.080 | | E(DIHE)=2300.747 E(IMPR)=363.475 E(VDW )=433.923 E(ELEC)=-16505.288 | | E(HARM)=0.000 E(CDIH)=11.855 E(NCS )=0.000 E(NOE )=33.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.458 E(kin)=23.964 temperature=1.683 | | Etotal =34.087 grad(E)=0.189 E(BOND)=26.540 E(ANGL)=24.916 | | E(DIHE)=13.285 E(IMPR)=9.671 E(VDW )=38.010 E(ELEC)=51.854 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4634.653 E(kin)=5356.417 temperature=376.252 | | Etotal =-9991.070 grad(E)=29.974 E(BOND)=1777.342 E(ANGL)=1529.670 | | E(DIHE)=2294.363 E(IMPR)=363.399 E(VDW )=399.758 E(ELEC)=-16400.251 | | E(HARM)=0.000 E(CDIH)=12.706 E(NCS )=0.000 E(NOE )=31.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.190 E(kin)=42.092 temperature=2.957 | | Etotal =139.765 grad(E)=0.302 E(BOND)=34.149 E(ANGL)=38.401 | | E(DIHE)=12.147 E(IMPR)=30.626 E(VDW )=73.149 E(ELEC)=137.340 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=5.470 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.03658 0.01108 -0.03866 ang. mom. [amu A/ps] : 226083.14980 -31786.39210 66035.14322 kin. ener. [Kcal/mol] : 0.84339 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-4858.418 E(kin)=5039.582 temperature=353.997 | | Etotal =-9898.000 grad(E)=29.657 E(BOND)=1730.303 E(ANGL)=1593.798 | | E(DIHE)=2312.560 E(IMPR)=519.711 E(VDW )=360.858 E(ELEC)=-16449.623 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=25.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5404.655 E(kin)=4974.515 temperature=349.426 | | Etotal =-10379.170 grad(E)=29.077 E(BOND)=1774.189 E(ANGL)=1460.667 | | E(DIHE)=2300.594 E(IMPR)=339.146 E(VDW )=461.618 E(ELEC)=-16760.992 | | E(HARM)=0.000 E(CDIH)=16.991 E(NCS )=0.000 E(NOE )=28.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5176.616 E(kin)=5049.195 temperature=354.672 | | Etotal =-10225.811 grad(E)=29.105 E(BOND)=1730.236 E(ANGL)=1449.965 | | E(DIHE)=2306.969 E(IMPR)=365.824 E(VDW )=395.738 E(ELEC)=-16519.477 | | E(HARM)=0.000 E(CDIH)=12.504 E(NCS )=0.000 E(NOE )=32.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.021 E(kin)=40.252 temperature=2.827 | | Etotal =136.903 grad(E)=0.314 E(BOND)=32.556 E(ANGL)=26.556 | | E(DIHE)=15.659 E(IMPR)=40.629 E(VDW )=35.598 E(ELEC)=97.606 | | E(HARM)=0.000 E(CDIH)=3.446 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5510.732 E(kin)=4941.117 temperature=347.080 | | Etotal =-10451.849 grad(E)=28.898 E(BOND)=1737.669 E(ANGL)=1429.459 | | E(DIHE)=2324.385 E(IMPR)=345.017 E(VDW )=515.450 E(ELEC)=-16848.949 | | E(HARM)=0.000 E(CDIH)=12.589 E(NCS )=0.000 E(NOE )=32.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5466.359 E(kin)=4994.481 temperature=350.829 | | Etotal =-10460.840 grad(E)=28.657 E(BOND)=1709.193 E(ANGL)=1392.259 | | E(DIHE)=2308.124 E(IMPR)=330.090 E(VDW )=525.991 E(ELEC)=-16774.622 | | E(HARM)=0.000 E(CDIH)=15.723 E(NCS )=0.000 E(NOE )=32.402 | | 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)=26.797 E(kin)=28.150 temperature=1.977 | | Etotal =35.251 grad(E)=0.239 E(BOND)=28.240 E(ANGL)=28.020 | | E(DIHE)=8.880 E(IMPR)=10.934 E(VDW )=23.784 E(ELEC)=32.778 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5321.488 E(kin)=5021.838 temperature=352.750 | | Etotal =-10343.326 grad(E)=28.881 E(BOND)=1719.715 E(ANGL)=1421.112 | | E(DIHE)=2307.547 E(IMPR)=347.957 E(VDW )=460.865 E(ELEC)=-16647.050 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=32.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.230 E(kin)=44.212 temperature=3.106 | | Etotal =154.280 grad(E)=0.358 E(BOND)=32.240 E(ANGL)=39.720 | | E(DIHE)=12.742 E(IMPR)=34.704 E(VDW )=71.819 E(ELEC)=146.886 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=4.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5589.068 E(kin)=4988.074 temperature=350.379 | | Etotal =-10577.142 grad(E)=28.751 E(BOND)=1721.624 E(ANGL)=1400.578 | | E(DIHE)=2314.180 E(IMPR)=316.031 E(VDW )=438.987 E(ELEC)=-16821.417 | | E(HARM)=0.000 E(CDIH)=14.475 E(NCS )=0.000 E(NOE )=38.401 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5544.504 E(kin)=4993.913 temperature=350.789 | | Etotal =-10538.417 grad(E)=28.496 E(BOND)=1692.289 E(ANGL)=1409.672 | | E(DIHE)=2300.639 E(IMPR)=329.363 E(VDW )=474.057 E(ELEC)=-16788.368 | | E(HARM)=0.000 E(CDIH)=11.131 E(NCS )=0.000 E(NOE )=32.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.148 E(kin)=28.160 temperature=1.978 | | Etotal =40.622 grad(E)=0.243 E(BOND)=31.502 E(ANGL)=26.241 | | E(DIHE)=7.904 E(IMPR)=10.200 E(VDW )=27.574 E(ELEC)=30.482 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=2.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5395.826 E(kin)=5012.530 temperature=352.097 | | Etotal =-10408.356 grad(E)=28.753 E(BOND)=1710.573 E(ANGL)=1417.299 | | E(DIHE)=2305.244 E(IMPR)=341.759 E(VDW )=465.262 E(ELEC)=-16694.156 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=32.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.908 E(kin)=41.723 temperature=2.931 | | Etotal =157.722 grad(E)=0.371 E(BOND)=34.509 E(ANGL)=36.199 | | E(DIHE)=11.818 E(IMPR)=30.239 E(VDW )=61.080 E(ELEC)=138.316 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=3.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5591.074 E(kin)=5021.036 temperature=352.694 | | Etotal =-10612.109 grad(E)=28.493 E(BOND)=1658.891 E(ANGL)=1400.725 | | E(DIHE)=2292.429 E(IMPR)=349.468 E(VDW )=522.712 E(ELEC)=-16884.969 | | E(HARM)=0.000 E(CDIH)=17.805 E(NCS )=0.000 E(NOE )=30.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5605.989 E(kin)=4983.763 temperature=350.076 | | Etotal =-10589.752 grad(E)=28.352 E(BOND)=1680.746 E(ANGL)=1401.999 | | E(DIHE)=2298.114 E(IMPR)=339.037 E(VDW )=490.826 E(ELEC)=-16846.480 | | E(HARM)=0.000 E(CDIH)=12.322 E(NCS )=0.000 E(NOE )=33.684 | | 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)=16.895 E(kin)=39.282 temperature=2.759 | | Etotal =41.948 grad(E)=0.367 E(BOND)=35.676 E(ANGL)=26.748 | | E(DIHE)=6.501 E(IMPR)=9.493 E(VDW )=27.640 E(ELEC)=38.916 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=2.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5448.367 E(kin)=5005.338 temperature=351.591 | | Etotal =-10453.705 grad(E)=28.652 E(BOND)=1703.116 E(ANGL)=1413.474 | | E(DIHE)=2303.462 E(IMPR)=341.079 E(VDW )=471.653 E(ELEC)=-16732.237 | | E(HARM)=0.000 E(CDIH)=12.920 E(NCS )=0.000 E(NOE )=32.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.878 E(kin)=42.971 temperature=3.018 | | Etotal =158.955 grad(E)=0.409 E(BOND)=37.123 E(ANGL)=34.721 | | E(DIHE)=11.174 E(IMPR)=26.641 E(VDW )=55.782 E(ELEC)=138.122 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=3.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.00278 -0.03261 -0.01882 ang. mom. [amu A/ps] : 5332.48788-103615.17963-172619.95375 kin. ener. [Kcal/mol] : 0.40670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-5872.213 E(kin)=4584.081 temperature=322.001 | | Etotal =-10456.294 grad(E)=28.563 E(BOND)=1628.882 E(ANGL)=1446.763 | | E(DIHE)=2292.429 E(IMPR)=489.255 E(VDW )=522.712 E(ELEC)=-16884.969 | | E(HARM)=0.000 E(CDIH)=17.805 E(NCS )=0.000 E(NOE )=30.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6273.170 E(kin)=4663.026 temperature=327.546 | | Etotal =-10936.196 grad(E)=27.867 E(BOND)=1619.811 E(ANGL)=1356.100 | | E(DIHE)=2294.763 E(IMPR)=313.382 E(VDW )=408.181 E(ELEC)=-16971.484 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=31.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6101.093 E(kin)=4677.628 temperature=328.572 | | Etotal =-10778.721 grad(E)=28.285 E(BOND)=1637.097 E(ANGL)=1395.418 | | E(DIHE)=2292.495 E(IMPR)=348.966 E(VDW )=444.535 E(ELEC)=-16941.004 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=31.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.002 E(kin)=31.474 temperature=2.211 | | Etotal =120.951 grad(E)=0.254 E(BOND)=33.779 E(ANGL)=31.907 | | E(DIHE)=5.182 E(IMPR)=33.692 E(VDW )=34.823 E(ELEC)=32.552 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=5.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6420.216 E(kin)=4632.423 temperature=325.397 | | Etotal =-11052.639 grad(E)=27.853 E(BOND)=1596.596 E(ANGL)=1349.717 | | E(DIHE)=2305.263 E(IMPR)=329.687 E(VDW )=490.643 E(ELEC)=-17174.277 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=40.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6345.743 E(kin)=4644.436 temperature=326.240 | | Etotal =-10990.179 grad(E)=27.938 E(BOND)=1610.587 E(ANGL)=1356.992 | | E(DIHE)=2301.208 E(IMPR)=329.300 E(VDW )=493.994 E(ELEC)=-17128.859 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=35.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.530 E(kin)=26.892 temperature=1.889 | | Etotal =53.721 grad(E)=0.223 E(BOND)=25.793 E(ANGL)=18.590 | | E(DIHE)=6.778 E(IMPR)=16.889 E(VDW )=55.774 E(ELEC)=106.309 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6223.418 E(kin)=4661.032 temperature=327.406 | | Etotal =-10884.450 grad(E)=28.111 E(BOND)=1623.842 E(ANGL)=1376.205 | | E(DIHE)=2296.852 E(IMPR)=339.133 E(VDW )=469.265 E(ELEC)=-17034.931 | | E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=33.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.768 E(kin)=33.650 temperature=2.364 | | Etotal =141.196 grad(E)=0.295 E(BOND)=32.846 E(ANGL)=32.418 | | E(DIHE)=7.442 E(IMPR)=28.406 E(VDW )=52.662 E(ELEC)=122.487 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6395.370 E(kin)=4575.884 temperature=321.425 | | Etotal =-10971.254 grad(E)=28.083 E(BOND)=1669.534 E(ANGL)=1362.649 | | E(DIHE)=2287.641 E(IMPR)=342.387 E(VDW )=565.061 E(ELEC)=-17245.848 | | E(HARM)=0.000 E(CDIH)=15.477 E(NCS )=0.000 E(NOE )=31.846 | | 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)=-6411.558 E(kin)=4622.582 temperature=324.705 | | Etotal =-11034.141 grad(E)=27.877 E(BOND)=1619.508 E(ANGL)=1331.546 | | E(DIHE)=2298.616 E(IMPR)=310.085 E(VDW )=575.274 E(ELEC)=-17215.663 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=34.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.515 E(kin)=28.377 temperature=1.993 | | Etotal =28.269 grad(E)=0.158 E(BOND)=34.033 E(ANGL)=22.543 | | E(DIHE)=5.904 E(IMPR)=11.342 E(VDW )=42.393 E(ELEC)=45.984 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=3.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6286.131 E(kin)=4648.216 temperature=326.506 | | Etotal =-10934.347 grad(E)=28.033 E(BOND)=1622.397 E(ANGL)=1361.319 | | E(DIHE)=2297.440 E(IMPR)=329.450 E(VDW )=504.601 E(ELEC)=-17095.175 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=34.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.456 E(kin)=36.767 temperature=2.583 | | Etotal =136.149 grad(E)=0.281 E(BOND)=33.309 E(ANGL)=36.239 | | E(DIHE)=7.017 E(IMPR)=27.718 E(VDW )=70.322 E(ELEC)=134.035 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=4.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6399.323 E(kin)=4624.765 temperature=324.859 | | Etotal =-11024.088 grad(E)=28.143 E(BOND)=1622.747 E(ANGL)=1357.149 | | E(DIHE)=2298.351 E(IMPR)=323.228 E(VDW )=519.234 E(ELEC)=-17191.720 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=37.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6425.400 E(kin)=4628.671 temperature=325.133 | | Etotal =-11054.072 grad(E)=27.872 E(BOND)=1612.921 E(ANGL)=1323.296 | | E(DIHE)=2312.603 E(IMPR)=349.389 E(VDW )=519.030 E(ELEC)=-17213.704 | | E(HARM)=0.000 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=31.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.336 E(kin)=31.242 temperature=2.195 | | Etotal =36.648 grad(E)=0.188 E(BOND)=29.558 E(ANGL)=20.088 | | E(DIHE)=8.462 E(IMPR)=12.934 E(VDW )=20.823 E(ELEC)=20.410 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=5.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6320.949 E(kin)=4643.330 temperature=326.163 | | Etotal =-10964.278 grad(E)=27.993 E(BOND)=1620.028 E(ANGL)=1351.813 | | E(DIHE)=2301.231 E(IMPR)=334.435 E(VDW )=508.208 E(ELEC)=-17124.807 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=33.305 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.850 E(kin)=36.462 temperature=2.561 | | Etotal =130.099 grad(E)=0.270 E(BOND)=32.671 E(ANGL)=36.836 | | E(DIHE)=9.896 E(IMPR)=26.317 E(VDW )=62.100 E(ELEC)=127.328 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=5.174 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.02584 0.00095 0.01255 ang. mom. [amu A/ps] : -48366.43294 105259.37375-116137.80534 kin. ener. [Kcal/mol] : 0.23567 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-6543.554 E(kin)=4336.588 temperature=304.616 | | Etotal =-10880.142 grad(E)=28.318 E(BOND)=1594.625 E(ANGL)=1403.513 | | E(DIHE)=2298.351 E(IMPR)=448.933 E(VDW )=519.234 E(ELEC)=-17191.720 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=37.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7067.410 E(kin)=4274.322 temperature=300.242 | | Etotal =-11341.732 grad(E)=27.444 E(BOND)=1599.277 E(ANGL)=1309.116 | | E(DIHE)=2298.696 E(IMPR)=314.502 E(VDW )=531.649 E(ELEC)=-17434.310 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=26.414 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6855.289 E(kin)=4333.778 temperature=304.419 | | Etotal =-11189.067 grad(E)=27.529 E(BOND)=1587.351 E(ANGL)=1299.759 | | E(DIHE)=2315.917 E(IMPR)=342.128 E(VDW )=524.846 E(ELEC)=-17305.122 | | E(HARM)=0.000 E(CDIH)=12.049 E(NCS )=0.000 E(NOE )=34.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=152.600 E(kin)=29.312 temperature=2.059 | | Etotal =132.902 grad(E)=0.303 E(BOND)=26.179 E(ANGL)=30.222 | | E(DIHE)=9.484 E(IMPR)=29.687 E(VDW )=17.198 E(ELEC)=92.406 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7262.383 E(kin)=4287.610 temperature=301.176 | | Etotal =-11549.992 grad(E)=26.756 E(BOND)=1529.424 E(ANGL)=1237.555 | | E(DIHE)=2302.925 E(IMPR)=312.593 E(VDW )=663.841 E(ELEC)=-17648.058 | | E(HARM)=0.000 E(CDIH)=13.437 E(NCS )=0.000 E(NOE )=38.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7195.416 E(kin)=4294.517 temperature=301.661 | | Etotal =-11489.933 grad(E)=27.035 E(BOND)=1545.405 E(ANGL)=1248.322 | | E(DIHE)=2297.391 E(IMPR)=305.260 E(VDW )=628.024 E(ELEC)=-17558.185 | | E(HARM)=0.000 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=32.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.915 E(kin)=25.332 temperature=1.779 | | Etotal =56.232 grad(E)=0.189 E(BOND)=23.168 E(ANGL)=19.525 | | E(DIHE)=7.243 E(IMPR)=16.863 E(VDW )=31.782 E(ELEC)=58.820 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=4.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7025.353 E(kin)=4314.148 temperature=303.040 | | Etotal =-11339.500 grad(E)=27.282 E(BOND)=1566.378 E(ANGL)=1274.040 | | E(DIHE)=2306.654 E(IMPR)=323.694 E(VDW )=576.435 E(ELEC)=-17431.653 | | E(HARM)=0.000 E(CDIH)=11.581 E(NCS )=0.000 E(NOE )=33.371 | | 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 100 steps ----------------------- | E(kin)+E(total)=206.416 E(kin)=33.702 temperature=2.367 | | Etotal =181.776 grad(E)=0.353 E(BOND)=32.418 E(ANGL)=36.176 | | E(DIHE)=12.530 E(IMPR)=30.375 E(VDW )=57.570 E(ELEC)=148.356 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=6.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7363.742 E(kin)=4244.243 temperature=298.130 | | Etotal =-11607.985 grad(E)=26.612 E(BOND)=1526.865 E(ANGL)=1261.709 | | E(DIHE)=2280.538 E(IMPR)=308.110 E(VDW )=653.922 E(ELEC)=-17675.753 | | E(HARM)=0.000 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=27.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7308.830 E(kin)=4281.759 temperature=300.765 | | Etotal =-11590.589 grad(E)=26.844 E(BOND)=1542.885 E(ANGL)=1239.291 | | E(DIHE)=2291.804 E(IMPR)=314.880 E(VDW )=641.591 E(ELEC)=-17668.270 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=35.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.047 E(kin)=30.482 temperature=2.141 | | Etotal =51.656 grad(E)=0.200 E(BOND)=25.454 E(ANGL)=18.836 | | E(DIHE)=7.096 E(IMPR)=11.913 E(VDW )=16.747 E(ELEC)=19.403 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7119.845 E(kin)=4303.351 temperature=302.282 | | Etotal =-11423.196 grad(E)=27.136 E(BOND)=1558.547 E(ANGL)=1262.457 | | E(DIHE)=2301.704 E(IMPR)=320.756 E(VDW )=598.154 E(ELEC)=-17510.526 | | E(HARM)=0.000 E(CDIH)=11.741 E(NCS )=0.000 E(NOE )=33.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.586 E(kin)=36.056 temperature=2.533 | | Etotal =192.167 grad(E)=0.373 E(BOND)=32.237 E(ANGL)=35.484 | | E(DIHE)=13.056 E(IMPR)=26.070 E(VDW )=56.978 E(ELEC)=165.046 | | E(HARM)=0.000 E(CDIH)=3.015 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 | ------------------------------------------------------------------------------- NBONDS: found 604560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7359.117 E(kin)=4250.993 temperature=298.604 | | Etotal =-11610.110 grad(E)=26.784 E(BOND)=1542.603 E(ANGL)=1239.586 | | E(DIHE)=2297.127 E(IMPR)=331.458 E(VDW )=694.293 E(ELEC)=-17761.854 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=36.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7332.974 E(kin)=4271.380 temperature=300.036 | | Etotal =-11604.354 grad(E)=26.816 E(BOND)=1536.164 E(ANGL)=1240.374 | | E(DIHE)=2294.500 E(IMPR)=316.712 E(VDW )=715.480 E(ELEC)=-17748.621 | | E(HARM)=0.000 E(CDIH)=12.179 E(NCS )=0.000 E(NOE )=28.857 | | 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)=14.027 E(kin)=21.008 temperature=1.476 | | Etotal =23.824 grad(E)=0.098 E(BOND)=21.744 E(ANGL)=25.182 | | E(DIHE)=7.843 E(IMPR)=12.157 E(VDW )=24.598 E(ELEC)=41.808 | | E(HARM)=0.000 E(CDIH)=2.478 E(NCS )=0.000 E(NOE )=4.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7173.127 E(kin)=4295.359 temperature=301.720 | | Etotal =-11468.486 grad(E)=27.056 E(BOND)=1552.951 E(ANGL)=1256.937 | | E(DIHE)=2299.903 E(IMPR)=319.745 E(VDW )=627.486 E(ELEC)=-17570.049 | | E(HARM)=0.000 E(CDIH)=11.851 E(NCS )=0.000 E(NOE )=32.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.161 E(kin)=35.735 temperature=2.510 | | Etotal =184.367 grad(E)=0.355 E(BOND)=31.489 E(ANGL)=34.558 | | E(DIHE)=12.367 E(IMPR)=23.447 E(VDW )=71.883 E(ELEC)=177.472 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.00073 0.02652 0.02508 ang. mom. [amu A/ps] : 120250.92405 118569.86925 -29150.78863 kin. ener. [Kcal/mol] : 0.38040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-7646.572 E(kin)=3851.675 temperature=270.554 | | Etotal =-11498.247 grad(E)=27.138 E(BOND)=1515.402 E(ANGL)=1283.879 | | E(DIHE)=2297.127 E(IMPR)=426.229 E(VDW )=694.293 E(ELEC)=-17761.854 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=36.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8011.014 E(kin)=3957.238 temperature=277.969 | | Etotal =-11968.252 grad(E)=25.905 E(BOND)=1486.953 E(ANGL)=1175.788 | | E(DIHE)=2283.915 E(IMPR)=294.952 E(VDW )=743.314 E(ELEC)=-18003.936 | | E(HARM)=0.000 E(CDIH)=16.128 E(NCS )=0.000 E(NOE )=34.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7866.321 E(kin)=3960.962 temperature=278.231 | | Etotal =-11827.284 grad(E)=26.378 E(BOND)=1492.400 E(ANGL)=1202.337 | | E(DIHE)=2299.487 E(IMPR)=317.047 E(VDW )=691.711 E(ELEC)=-17874.011 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=31.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.090 E(kin)=39.921 temperature=2.804 | | Etotal =99.113 grad(E)=0.221 E(BOND)=34.448 E(ANGL)=28.621 | | E(DIHE)=11.171 E(IMPR)=26.185 E(VDW )=35.519 E(ELEC)=71.676 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=4.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8104.979 E(kin)=3920.519 temperature=275.390 | | Etotal =-12025.498 grad(E)=26.178 E(BOND)=1482.176 E(ANGL)=1209.612 | | E(DIHE)=2289.863 E(IMPR)=284.710 E(VDW )=709.084 E(ELEC)=-18052.470 | | E(HARM)=0.000 E(CDIH)=16.303 E(NCS )=0.000 E(NOE )=35.223 | | 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)=-8067.515 E(kin)=3926.830 temperature=275.833 | | Etotal =-11994.345 grad(E)=26.058 E(BOND)=1469.165 E(ANGL)=1175.883 | | E(DIHE)=2289.278 E(IMPR)=291.709 E(VDW )=717.337 E(ELEC)=-17983.085 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=32.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.594 E(kin)=33.103 temperature=2.325 | | Etotal =34.045 grad(E)=0.143 E(BOND)=33.892 E(ANGL)=20.617 | | E(DIHE)=3.384 E(IMPR)=11.034 E(VDW )=18.606 E(ELEC)=26.527 | | E(HARM)=0.000 E(CDIH)=3.126 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)=-7966.918 E(kin)=3943.896 temperature=277.032 | | Etotal =-11910.814 grad(E)=26.218 E(BOND)=1480.783 E(ANGL)=1189.110 | | E(DIHE)=2294.383 E(IMPR)=304.378 E(VDW )=704.524 E(ELEC)=-17928.548 | | E(HARM)=0.000 E(CDIH)=12.620 E(NCS )=0.000 E(NOE )=31.937 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.331 E(kin)=40.448 temperature=2.841 | | Etotal =111.663 grad(E)=0.246 E(BOND)=36.092 E(ANGL)=28.232 | | E(DIHE)=9.704 E(IMPR)=23.753 E(VDW )=31.114 E(ELEC)=76.778 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=3.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8195.787 E(kin)=3923.342 temperature=275.588 | | Etotal =-12119.129 grad(E)=25.801 E(BOND)=1478.554 E(ANGL)=1178.487 | | E(DIHE)=2297.542 E(IMPR)=292.206 E(VDW )=705.086 E(ELEC)=-18109.055 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=30.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8135.390 E(kin)=3925.493 temperature=275.740 | | Etotal =-12060.883 grad(E)=25.930 E(BOND)=1466.969 E(ANGL)=1174.129 | | E(DIHE)=2290.809 E(IMPR)=285.537 E(VDW )=703.620 E(ELEC)=-18028.087 | | E(HARM)=0.000 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=32.984 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.687 E(kin)=26.024 temperature=1.828 | | Etotal =43.847 grad(E)=0.151 E(BOND)=26.846 E(ANGL)=20.190 | | E(DIHE)=8.713 E(IMPR)=8.763 E(VDW )=18.773 E(ELEC)=27.514 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=2.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8023.075 E(kin)=3937.762 temperature=276.601 | | Etotal =-11960.837 grad(E)=26.122 E(BOND)=1476.178 E(ANGL)=1184.116 | | E(DIHE)=2293.192 E(IMPR)=298.098 E(VDW )=704.223 E(ELEC)=-17961.727 | | E(HARM)=0.000 E(CDIH)=12.798 E(NCS )=0.000 E(NOE )=32.286 | | 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 150 steps ----------------------- | E(kin)+E(total)=133.390 E(kin)=37.305 temperature=2.620 | | Etotal =118.143 grad(E)=0.258 E(BOND)=33.927 E(ANGL)=26.779 | | E(DIHE)=9.535 E(IMPR)=21.923 E(VDW )=27.623 E(ELEC)=79.900 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=3.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8299.983 E(kin)=3892.568 temperature=273.427 | | Etotal =-12192.550 grad(E)=25.885 E(BOND)=1493.387 E(ANGL)=1195.795 | | E(DIHE)=2302.994 E(IMPR)=259.620 E(VDW )=802.014 E(ELEC)=-18282.808 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=26.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8240.086 E(kin)=3927.523 temperature=275.882 | | Etotal =-12167.609 grad(E)=25.774 E(BOND)=1457.852 E(ANGL)=1166.295 | | E(DIHE)=2303.710 E(IMPR)=276.383 E(VDW )=750.341 E(ELEC)=-18164.193 | | E(HARM)=0.000 E(CDIH)=11.543 E(NCS )=0.000 E(NOE )=30.460 | | 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)=46.223 E(kin)=27.119 temperature=1.905 | | Etotal =53.828 grad(E)=0.198 E(BOND)=27.936 E(ANGL)=20.306 | | E(DIHE)=7.067 E(IMPR)=10.464 E(VDW )=22.067 E(ELEC)=57.358 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=3.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8077.328 E(kin)=3935.202 temperature=276.422 | | Etotal =-12012.530 grad(E)=26.035 E(BOND)=1471.597 E(ANGL)=1179.661 | | E(DIHE)=2295.821 E(IMPR)=292.669 E(VDW )=715.752 E(ELEC)=-18012.344 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=31.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.695 E(kin)=35.317 temperature=2.481 | | Etotal =138.597 grad(E)=0.287 E(BOND)=33.487 E(ANGL)=26.467 | | E(DIHE)=10.071 E(IMPR)=21.823 E(VDW )=33.057 E(ELEC)=115.311 | | E(HARM)=0.000 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.05071 -0.00983 -0.02538 ang. mom. [amu A/ps] : -97023.04114 165794.01757 56164.51479 kin. ener. [Kcal/mol] : 0.94530 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-8540.036 E(kin)=3555.275 temperature=249.734 | | Etotal =-12095.311 grad(E)=26.406 E(BOND)=1469.467 E(ANGL)=1239.965 | | E(DIHE)=2302.994 E(IMPR)=336.609 E(VDW )=802.014 E(ELEC)=-18282.808 | | E(HARM)=0.000 E(CDIH)=9.847 E(NCS )=0.000 E(NOE )=26.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8909.045 E(kin)=3568.111 temperature=250.636 | | Etotal =-12477.156 grad(E)=25.357 E(BOND)=1421.984 E(ANGL)=1075.080 | | E(DIHE)=2285.373 E(IMPR)=293.145 E(VDW )=812.822 E(ELEC)=-18405.286 | | E(HARM)=0.000 E(CDIH)=9.344 E(NCS )=0.000 E(NOE )=30.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8814.588 E(kin)=3604.015 temperature=253.158 | | Etotal =-12418.604 grad(E)=25.381 E(BOND)=1402.556 E(ANGL)=1108.151 | | E(DIHE)=2297.171 E(IMPR)=278.335 E(VDW )=787.418 E(ELEC)=-18332.069 | | E(HARM)=0.000 E(CDIH)=9.423 E(NCS )=0.000 E(NOE )=30.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.792 E(kin)=48.780 temperature=3.426 | | Etotal =91.399 grad(E)=0.292 E(BOND)=30.980 E(ANGL)=25.809 | | E(DIHE)=9.692 E(IMPR)=14.551 E(VDW )=16.160 E(ELEC)=44.940 | | E(HARM)=0.000 E(CDIH)=3.327 E(NCS )=0.000 E(NOE )=1.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9026.406 E(kin)=3589.827 temperature=252.161 | | Etotal =-12616.232 grad(E)=24.935 E(BOND)=1386.632 E(ANGL)=1056.749 | | E(DIHE)=2282.205 E(IMPR)=266.460 E(VDW )=798.474 E(ELEC)=-18456.603 | | E(HARM)=0.000 E(CDIH)=10.978 E(NCS )=0.000 E(NOE )=38.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8956.143 E(kin)=3573.738 temperature=251.031 | | Etotal =-12529.881 grad(E)=25.175 E(BOND)=1397.120 E(ANGL)=1071.887 | | E(DIHE)=2287.936 E(IMPR)=271.391 E(VDW )=812.996 E(ELEC)=-18419.200 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=36.132 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.638 E(kin)=22.459 temperature=1.578 | | Etotal =45.909 grad(E)=0.248 E(BOND)=33.700 E(ANGL)=22.930 | | E(DIHE)=6.830 E(IMPR)=10.244 E(VDW )=10.390 E(ELEC)=30.418 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=2.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8885.366 E(kin)=3588.877 temperature=252.094 | | Etotal =-12474.242 grad(E)=25.278 E(BOND)=1399.838 E(ANGL)=1090.019 | | E(DIHE)=2292.553 E(IMPR)=274.863 E(VDW )=800.207 E(ELEC)=-18375.635 | | E(HARM)=0.000 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=33.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.131 E(kin)=40.879 temperature=2.871 | | Etotal =91.249 grad(E)=0.290 E(BOND)=32.482 E(ANGL)=30.409 | | E(DIHE)=9.572 E(IMPR)=13.053 E(VDW )=18.658 E(ELEC)=58.055 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9006.761 E(kin)=3577.286 temperature=251.280 | | Etotal =-12584.047 grad(E)=24.910 E(BOND)=1408.742 E(ANGL)=1079.335 | | E(DIHE)=2269.902 E(IMPR)=265.474 E(VDW )=762.649 E(ELEC)=-18405.863 | | E(HARM)=0.000 E(CDIH)=12.890 E(NCS )=0.000 E(NOE )=22.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9025.325 E(kin)=3556.298 temperature=249.806 | | Etotal =-12581.624 grad(E)=25.044 E(BOND)=1381.119 E(ANGL)=1063.932 | | E(DIHE)=2273.299 E(IMPR)=270.413 E(VDW )=767.164 E(ELEC)=-18378.443 | | E(HARM)=0.000 E(CDIH)=10.230 E(NCS )=0.000 E(NOE )=30.663 | | 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)=18.276 E(kin)=25.756 temperature=1.809 | | Etotal =30.983 grad(E)=0.249 E(BOND)=30.662 E(ANGL)=17.987 | | E(DIHE)=5.688 E(IMPR)=13.018 E(VDW )=20.623 E(ELEC)=41.117 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8932.019 E(kin)=3578.017 temperature=251.332 | | Etotal =-12510.036 grad(E)=25.200 E(BOND)=1393.598 E(ANGL)=1081.324 | | E(DIHE)=2286.135 E(IMPR)=273.380 E(VDW )=789.193 E(ELEC)=-18376.571 | | E(HARM)=0.000 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=32.402 | | 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 150 steps ----------------------- | E(kin)+E(total)=114.666 E(kin)=39.636 temperature=2.784 | | Etotal =91.833 grad(E)=0.298 E(BOND)=33.086 E(ANGL)=29.590 | | E(DIHE)=12.420 E(IMPR)=13.209 E(VDW )=24.829 E(ELEC)=53.031 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9123.991 E(kin)=3572.785 temperature=250.964 | | Etotal =-12696.776 grad(E)=24.596 E(BOND)=1369.668 E(ANGL)=1044.420 | | E(DIHE)=2288.199 E(IMPR)=287.367 E(VDW )=873.221 E(ELEC)=-18615.383 | | E(HARM)=0.000 E(CDIH)=14.917 E(NCS )=0.000 E(NOE )=40.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9069.619 E(kin)=3573.426 temperature=251.009 | | Etotal =-12643.045 grad(E)=24.955 E(BOND)=1379.077 E(ANGL)=1060.957 | | E(DIHE)=2282.770 E(IMPR)=281.403 E(VDW )=812.821 E(ELEC)=-18503.832 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=32.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.398 E(kin)=25.791 temperature=1.812 | | Etotal =43.010 grad(E)=0.304 E(BOND)=25.560 E(ANGL)=18.764 | | E(DIHE)=8.002 E(IMPR)=8.870 E(VDW )=36.139 E(ELEC)=82.745 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8966.419 E(kin)=3576.869 temperature=251.251 | | Etotal =-12543.288 grad(E)=25.139 E(BOND)=1389.968 E(ANGL)=1076.232 | | E(DIHE)=2285.294 E(IMPR)=275.385 E(VDW )=795.100 E(ELEC)=-18408.386 | | E(HARM)=0.000 E(CDIH)=10.796 E(NCS )=0.000 E(NOE )=32.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.229 E(kin)=36.722 temperature=2.579 | | Etotal =100.522 grad(E)=0.318 E(BOND)=31.998 E(ANGL)=28.679 | | E(DIHE)=11.568 E(IMPR)=12.751 E(VDW )=29.892 E(ELEC)=82.810 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.02467 0.00240 -0.02081 ang. mom. [amu A/ps] : 19949.41473 -26243.16456 55336.74563 kin. ener. [Kcal/mol] : 0.29900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-9408.929 E(kin)=3189.249 temperature=224.023 | | Etotal =-12598.178 grad(E)=25.448 E(BOND)=1348.117 E(ANGL)=1083.060 | | E(DIHE)=2288.199 E(IMPR)=368.876 E(VDW )=873.221 E(ELEC)=-18615.383 | | E(HARM)=0.000 E(CDIH)=14.917 E(NCS )=0.000 E(NOE )=40.814 | | 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 613221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9771.090 E(kin)=3210.360 temperature=225.506 | | Etotal =-12981.450 grad(E)=24.572 E(BOND)=1326.417 E(ANGL)=973.418 | | E(DIHE)=2264.989 E(IMPR)=277.798 E(VDW )=788.183 E(ELEC)=-18650.198 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=28.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9652.687 E(kin)=3248.000 temperature=228.150 | | Etotal =-12900.686 grad(E)=24.688 E(BOND)=1330.695 E(ANGL)=1007.251 | | E(DIHE)=2278.184 E(IMPR)=279.315 E(VDW )=813.210 E(ELEC)=-18651.828 | | E(HARM)=0.000 E(CDIH)=11.061 E(NCS )=0.000 E(NOE )=31.426 | | 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)=118.059 E(kin)=36.112 temperature=2.537 | | Etotal =94.379 grad(E)=0.301 E(BOND)=27.278 E(ANGL)=24.859 | | E(DIHE)=11.287 E(IMPR)=16.685 E(VDW )=30.113 E(ELEC)=37.977 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=3.452 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9914.672 E(kin)=3170.796 temperature=222.727 | | Etotal =-13085.469 grad(E)=24.205 E(BOND)=1314.439 E(ANGL)=994.249 | | E(DIHE)=2267.947 E(IMPR)=260.552 E(VDW )=912.705 E(ELEC)=-18877.572 | | E(HARM)=0.000 E(CDIH)=6.596 E(NCS )=0.000 E(NOE )=35.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9825.190 E(kin)=3219.112 temperature=226.121 | | Etotal =-13044.302 grad(E)=24.310 E(BOND)=1314.897 E(ANGL)=972.706 | | E(DIHE)=2261.008 E(IMPR)=261.037 E(VDW )=830.245 E(ELEC)=-18724.665 | | E(HARM)=0.000 E(CDIH)=10.147 E(NCS )=0.000 E(NOE )=30.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.185 E(kin)=22.262 temperature=1.564 | | Etotal =54.546 grad(E)=0.172 E(BOND)=26.047 E(ANGL)=14.925 | | E(DIHE)=4.547 E(IMPR)=10.016 E(VDW )=38.364 E(ELEC)=87.575 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=3.280 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9738.938 E(kin)=3233.556 temperature=227.136 | | Etotal =-12972.494 grad(E)=24.499 E(BOND)=1322.796 E(ANGL)=989.978 | | E(DIHE)=2269.596 E(IMPR)=270.176 E(VDW )=821.728 E(ELEC)=-18688.247 | | E(HARM)=0.000 E(CDIH)=10.604 E(NCS )=0.000 E(NOE )=30.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.398 E(kin)=33.293 temperature=2.339 | | Etotal =105.345 grad(E)=0.309 E(BOND)=27.815 E(ANGL)=26.809 | | E(DIHE)=12.157 E(IMPR)=16.519 E(VDW )=35.522 E(ELEC)=76.695 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9978.292 E(kin)=3188.134 temperature=223.945 | | Etotal =-13166.426 grad(E)=24.368 E(BOND)=1298.426 E(ANGL)=988.326 | | E(DIHE)=2264.312 E(IMPR)=260.999 E(VDW )=936.095 E(ELEC)=-18951.284 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=28.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9921.487 E(kin)=3212.306 temperature=225.643 | | Etotal =-13133.794 grad(E)=24.186 E(BOND)=1305.212 E(ANGL)=974.247 | | E(DIHE)=2273.316 E(IMPR)=254.123 E(VDW )=938.211 E(ELEC)=-18919.661 | | E(HARM)=0.000 E(CDIH)=9.536 E(NCS )=0.000 E(NOE )=31.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.817 E(kin)=27.590 temperature=1.938 | | Etotal =49.944 grad(E)=0.217 E(BOND)=29.137 E(ANGL)=18.061 | | E(DIHE)=4.412 E(IMPR)=7.264 E(VDW )=7.726 E(ELEC)=47.670 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9799.788 E(kin)=3226.473 temperature=226.638 | | Etotal =-13026.261 grad(E)=24.395 E(BOND)=1316.935 E(ANGL)=984.734 | | E(DIHE)=2270.836 E(IMPR)=264.825 E(VDW )=860.555 E(ELEC)=-18765.385 | | E(HARM)=0.000 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=30.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.997 E(kin)=33.061 temperature=2.322 | | Etotal =118.370 grad(E)=0.318 E(BOND)=29.453 E(ANGL)=25.355 | | E(DIHE)=10.397 E(IMPR)=16.024 E(VDW )=62.260 E(ELEC)=128.761 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=4.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10008.959 E(kin)=3221.438 temperature=226.284 | | Etotal =-13230.397 grad(E)=23.933 E(BOND)=1266.478 E(ANGL)=969.548 | | E(DIHE)=2277.255 E(IMPR)=253.221 E(VDW )=963.607 E(ELEC)=-18997.903 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=28.000 | | 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)=-9993.438 E(kin)=3207.203 temperature=225.284 | | Etotal =-13200.641 grad(E)=24.003 E(BOND)=1292.092 E(ANGL)=963.003 | | E(DIHE)=2274.319 E(IMPR)=259.847 E(VDW )=947.823 E(ELEC)=-18976.767 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=31.060 | | 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)=8.082 E(kin)=17.363 temperature=1.220 | | Etotal =19.139 grad(E)=0.173 E(BOND)=26.217 E(ANGL)=16.348 | | E(DIHE)=4.673 E(IMPR)=7.985 E(VDW )=9.350 E(ELEC)=28.099 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=3.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9848.201 E(kin)=3221.655 temperature=226.300 | | Etotal =-13069.856 grad(E)=24.297 E(BOND)=1310.724 E(ANGL)=979.302 | | E(DIHE)=2271.707 E(IMPR)=263.581 E(VDW )=882.372 E(ELEC)=-18818.230 | | E(HARM)=0.000 E(CDIH)=9.682 E(NCS )=0.000 E(NOE )=31.008 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.930 E(kin)=31.061 temperature=2.182 | | Etotal =127.679 grad(E)=0.335 E(BOND)=30.629 E(ANGL)=25.249 | | E(DIHE)=9.424 E(IMPR)=14.600 E(VDW )=66.008 E(ELEC)=144.948 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.00095 0.00234 0.00704 ang. mom. [amu A/ps] : -62553.53032 -50990.15517 71656.53245 kin. ener. [Kcal/mol] : 0.01598 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-10375.214 E(kin)=2821.561 temperature=198.196 | | Etotal =-13196.775 grad(E)=24.116 E(BOND)=1247.015 E(ANGL)=1004.840 | | E(DIHE)=2277.255 E(IMPR)=271.013 E(VDW )=963.607 E(ELEC)=-18997.903 | | E(HARM)=0.000 E(CDIH)=9.396 E(NCS )=0.000 E(NOE )=28.000 | | 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 620675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10678.782 E(kin)=2856.337 temperature=200.638 | | Etotal =-13535.119 grad(E)=22.984 E(BOND)=1242.331 E(ANGL)=904.151 | | E(DIHE)=2274.898 E(IMPR)=242.580 E(VDW )=991.075 E(ELEC)=-19221.139 | | E(HARM)=0.000 E(CDIH)=7.619 E(NCS )=0.000 E(NOE )=23.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10555.925 E(kin)=2884.722 temperature=202.632 | | Etotal =-13440.647 grad(E)=23.135 E(BOND)=1236.092 E(ANGL)=918.347 | | E(DIHE)=2270.059 E(IMPR)=252.352 E(VDW )=904.595 E(ELEC)=-19059.538 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=28.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.950 E(kin)=24.795 temperature=1.742 | | Etotal =86.026 grad(E)=0.276 E(BOND)=21.888 E(ANGL)=23.616 | | E(DIHE)=4.027 E(IMPR)=8.125 E(VDW )=42.198 E(ELEC)=73.262 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=4.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10746.047 E(kin)=2848.298 temperature=200.074 | | Etotal =-13594.344 grad(E)=22.850 E(BOND)=1245.102 E(ANGL)=874.147 | | E(DIHE)=2252.583 E(IMPR)=238.990 E(VDW )=956.471 E(ELEC)=-19204.110 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=33.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10715.995 E(kin)=2854.923 temperature=200.539 | | Etotal =-13570.918 grad(E)=22.848 E(BOND)=1234.012 E(ANGL)=886.994 | | E(DIHE)=2265.307 E(IMPR)=235.630 E(VDW )=985.249 E(ELEC)=-19218.306 | | E(HARM)=0.000 E(CDIH)=9.384 E(NCS )=0.000 E(NOE )=30.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.274 E(kin)=15.343 temperature=1.078 | | Etotal =19.890 grad(E)=0.138 E(BOND)=16.943 E(ANGL)=15.667 | | E(DIHE)=5.622 E(IMPR)=8.196 E(VDW )=28.028 E(ELEC)=28.563 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=5.570 | | 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)=-10635.960 E(kin)=2869.822 temperature=201.586 | | Etotal =-13505.782 grad(E)=22.992 E(BOND)=1235.052 E(ANGL)=902.671 | | E(DIHE)=2267.683 E(IMPR)=243.991 E(VDW )=944.922 E(ELEC)=-19138.922 | | E(HARM)=0.000 E(CDIH)=9.182 E(NCS )=0.000 E(NOE )=29.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.478 E(kin)=25.438 temperature=1.787 | | Etotal =90.226 grad(E)=0.261 E(BOND)=19.600 E(ANGL)=25.443 | | E(DIHE)=5.437 E(IMPR)=11.684 E(VDW )=53.939 E(ELEC)=96.919 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=5.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10816.635 E(kin)=2875.379 temperature=201.976 | | Etotal =-13692.014 grad(E)=22.755 E(BOND)=1208.534 E(ANGL)=876.720 | | E(DIHE)=2258.290 E(IMPR)=237.003 E(VDW )=976.584 E(ELEC)=-19291.115 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=33.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10771.181 E(kin)=2857.061 temperature=200.689 | | Etotal =-13628.242 grad(E)=22.717 E(BOND)=1220.872 E(ANGL)=884.210 | | E(DIHE)=2256.171 E(IMPR)=234.379 E(VDW )=935.471 E(ELEC)=-19202.659 | | E(HARM)=0.000 E(CDIH)=9.480 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.015 E(kin)=22.374 temperature=1.572 | | Etotal =29.539 grad(E)=0.137 E(BOND)=16.313 E(ANGL)=10.752 | | E(DIHE)=4.202 E(IMPR)=7.879 E(VDW )=13.726 E(ELEC)=41.392 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10681.034 E(kin)=2865.568 temperature=201.287 | | Etotal =-13546.602 grad(E)=22.900 E(BOND)=1230.326 E(ANGL)=896.517 | | E(DIHE)=2263.846 E(IMPR)=240.787 E(VDW )=941.772 E(ELEC)=-19160.168 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=31.038 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.496 E(kin)=25.188 temperature=1.769 | | Etotal =95.134 grad(E)=0.262 E(BOND)=19.735 E(ANGL)=23.363 | | E(DIHE)=7.419 E(IMPR)=11.499 E(VDW )=44.969 E(ELEC)=87.955 | | E(HARM)=0.000 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10789.674 E(kin)=2815.505 temperature=197.770 | | Etotal =-13605.179 grad(E)=22.677 E(BOND)=1240.511 E(ANGL)=872.556 | | E(DIHE)=2272.404 E(IMPR)=249.175 E(VDW )=953.453 E(ELEC)=-19242.719 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=37.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10819.916 E(kin)=2841.831 temperature=199.620 | | Etotal =-13661.747 grad(E)=22.634 E(BOND)=1216.536 E(ANGL)=887.318 | | E(DIHE)=2263.294 E(IMPR)=238.650 E(VDW )=958.461 E(ELEC)=-19269.510 | | E(HARM)=0.000 E(CDIH)=9.940 E(NCS )=0.000 E(NOE )=33.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.422 E(kin)=21.008 temperature=1.476 | | Etotal =26.428 grad(E)=0.178 E(BOND)=18.475 E(ANGL)=14.521 | | E(DIHE)=5.508 E(IMPR)=9.728 E(VDW )=23.535 E(ELEC)=24.463 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10715.754 E(kin)=2859.634 temperature=200.870 | | Etotal =-13575.388 grad(E)=22.833 E(BOND)=1226.878 E(ANGL)=894.217 | | E(DIHE)=2263.708 E(IMPR)=240.253 E(VDW )=945.944 E(ELEC)=-19187.503 | | E(HARM)=0.000 E(CDIH)=9.446 E(NCS )=0.000 E(NOE )=31.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.003 E(kin)=26.302 temperature=1.848 | | Etotal =97.203 grad(E)=0.269 E(BOND)=20.325 E(ANGL)=21.862 | | E(DIHE)=6.994 E(IMPR)=11.121 E(VDW )=41.321 E(ELEC)=90.518 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=4.710 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.00219 0.02094 -0.00294 ang. mom. [amu A/ps] : 39898.78864 -22429.18629 35617.16467 kin. ener. [Kcal/mol] : 0.12897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-11132.680 E(kin)=2452.993 temperature=172.306 | | Etotal =-13585.674 grad(E)=22.726 E(BOND)=1219.580 E(ANGL)=905.849 | | E(DIHE)=2272.404 E(IMPR)=256.317 E(VDW )=953.453 E(ELEC)=-19242.719 | | E(HARM)=0.000 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=37.035 | | 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 621806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11505.523 E(kin)=2484.098 temperature=174.491 | | Etotal =-13989.622 grad(E)=21.804 E(BOND)=1157.143 E(ANGL)=802.779 | | E(DIHE)=2255.499 E(IMPR)=230.857 E(VDW )=999.961 E(ELEC)=-19475.494 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=29.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11358.148 E(kin)=2537.742 temperature=178.259 | | Etotal =-13895.891 grad(E)=21.785 E(BOND)=1170.183 E(ANGL)=826.265 | | E(DIHE)=2264.348 E(IMPR)=229.110 E(VDW )=975.113 E(ELEC)=-19406.821 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=35.735 | | 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)=121.061 E(kin)=29.445 temperature=2.068 | | Etotal =105.797 grad(E)=0.315 E(BOND)=18.187 E(ANGL)=27.073 | | E(DIHE)=5.542 E(IMPR)=9.209 E(VDW )=34.308 E(ELEC)=93.456 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11554.522 E(kin)=2495.703 temperature=175.306 | | Etotal =-14050.225 grad(E)=21.331 E(BOND)=1162.483 E(ANGL)=762.302 | | E(DIHE)=2266.931 E(IMPR)=223.538 E(VDW )=1013.551 E(ELEC)=-19520.912 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=31.462 | | 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)=-11553.339 E(kin)=2496.721 temperature=175.378 | | Etotal =-14050.060 grad(E)=21.356 E(BOND)=1145.206 E(ANGL)=796.569 | | E(DIHE)=2261.520 E(IMPR)=221.225 E(VDW )=980.413 E(ELEC)=-19491.445 | | E(HARM)=0.000 E(CDIH)=8.864 E(NCS )=0.000 E(NOE )=27.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.896 E(kin)=18.350 temperature=1.289 | | Etotal =19.560 grad(E)=0.202 E(BOND)=17.963 E(ANGL)=15.691 | | E(DIHE)=3.097 E(IMPR)=8.440 E(VDW )=29.471 E(ELEC)=28.171 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=3.107 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11455.744 E(kin)=2517.232 temperature=176.819 | | Etotal =-13972.975 grad(E)=21.571 E(BOND)=1157.695 E(ANGL)=811.417 | | E(DIHE)=2262.934 E(IMPR)=225.167 E(VDW )=977.763 E(ELEC)=-19449.133 | | E(HARM)=0.000 E(CDIH)=9.520 E(NCS )=0.000 E(NOE )=31.661 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.433 E(kin)=31.978 temperature=2.246 | | Etotal =108.304 grad(E)=0.341 E(BOND)=21.970 E(ANGL)=26.647 | | E(DIHE)=4.706 E(IMPR)=9.673 E(VDW )=32.090 E(ELEC)=80.958 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=5.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11574.924 E(kin)=2520.399 temperature=177.041 | | Etotal =-14095.324 grad(E)=21.092 E(BOND)=1130.320 E(ANGL)=784.825 | | E(DIHE)=2261.420 E(IMPR)=218.005 E(VDW )=1044.817 E(ELEC)=-19575.801 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=33.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11579.296 E(kin)=2494.386 temperature=175.214 | | Etotal =-14073.682 grad(E)=21.305 E(BOND)=1149.446 E(ANGL)=783.173 | | E(DIHE)=2268.554 E(IMPR)=216.540 E(VDW )=1033.435 E(ELEC)=-19563.486 | | E(HARM)=0.000 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=30.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.682 E(kin)=18.091 temperature=1.271 | | Etotal =16.692 grad(E)=0.184 E(BOND)=19.316 E(ANGL)=15.204 | | E(DIHE)=4.790 E(IMPR)=5.829 E(VDW )=26.562 E(ELEC)=25.527 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11496.928 E(kin)=2509.617 temperature=176.284 | | Etotal =-14006.544 grad(E)=21.482 E(BOND)=1154.945 E(ANGL)=802.002 | | E(DIHE)=2264.807 E(IMPR)=222.292 E(VDW )=996.320 E(ELEC)=-19487.250 | | E(HARM)=0.000 E(CDIH)=9.056 E(NCS )=0.000 E(NOE )=31.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.488 E(kin)=30.113 temperature=2.115 | | Etotal =100.829 grad(E)=0.323 E(BOND)=21.477 E(ANGL)=26.976 | | E(DIHE)=5.425 E(IMPR)=9.500 E(VDW )=40.130 E(ELEC)=86.560 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11619.560 E(kin)=2510.082 temperature=176.316 | | Etotal =-14129.642 grad(E)=21.115 E(BOND)=1133.252 E(ANGL)=789.869 | | E(DIHE)=2259.660 E(IMPR)=209.384 E(VDW )=1113.758 E(ELEC)=-19668.342 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=23.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11588.958 E(kin)=2496.613 temperature=175.370 | | Etotal =-14085.571 grad(E)=21.281 E(BOND)=1155.277 E(ANGL)=791.401 | | E(DIHE)=2265.189 E(IMPR)=213.346 E(VDW )=1061.294 E(ELEC)=-19606.023 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=26.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.200 E(kin)=21.839 temperature=1.534 | | Etotal =30.878 grad(E)=0.215 E(BOND)=18.262 E(ANGL)=12.368 | | E(DIHE)=3.199 E(IMPR)=8.142 E(VDW )=21.702 E(ELEC)=44.158 | | E(HARM)=0.000 E(CDIH)=1.096 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11519.935 E(kin)=2506.366 temperature=176.055 | | Etotal =-14026.301 grad(E)=21.432 E(BOND)=1155.028 E(ANGL)=799.352 | | E(DIHE)=2264.903 E(IMPR)=220.055 E(VDW )=1012.564 E(ELEC)=-19516.944 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=29.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.004 E(kin)=28.827 temperature=2.025 | | Etotal =95.049 grad(E)=0.312 E(BOND)=20.721 E(ANGL)=24.598 | | E(DIHE)=4.966 E(IMPR)=9.963 E(VDW )=46.012 E(ELEC)=93.552 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.954 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.00594 0.01223 -0.00237 ang. mom. [amu A/ps] : 150785.81777 143068.94519 -22878.83162 kin. ener. [Kcal/mol] : 0.05436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-11949.859 E(kin)=2151.010 temperature=151.094 | | Etotal =-14100.868 grad(E)=21.257 E(BOND)=1123.542 E(ANGL)=821.125 | | E(DIHE)=2259.660 E(IMPR)=216.612 E(VDW )=1113.758 E(ELEC)=-19668.342 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=23.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12359.505 E(kin)=2147.470 temperature=150.845 | | Etotal =-14506.975 grad(E)=19.966 E(BOND)=1041.930 E(ANGL)=729.778 | | E(DIHE)=2263.591 E(IMPR)=209.000 E(VDW )=1039.221 E(ELEC)=-19832.136 | | E(HARM)=0.000 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=35.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12205.229 E(kin)=2185.314 temperature=153.504 | | Etotal =-14390.543 grad(E)=20.215 E(BOND)=1080.892 E(ANGL)=741.237 | | E(DIHE)=2261.432 E(IMPR)=211.409 E(VDW )=1046.364 E(ELEC)=-19769.358 | | E(HARM)=0.000 E(CDIH)=7.850 E(NCS )=0.000 E(NOE )=29.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.388 E(kin)=28.697 temperature=2.016 | | Etotal =106.655 grad(E)=0.330 E(BOND)=26.337 E(ANGL)=23.139 | | E(DIHE)=2.172 E(IMPR)=7.956 E(VDW )=21.733 E(ELEC)=47.651 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=4.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12387.454 E(kin)=2137.059 temperature=150.114 | | Etotal =-14524.513 grad(E)=19.559 E(BOND)=1089.445 E(ANGL)=705.081 | | E(DIHE)=2260.435 E(IMPR)=211.114 E(VDW )=1098.159 E(ELEC)=-19927.131 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=29.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12377.219 E(kin)=2137.951 temperature=150.177 | | Etotal =-14515.170 grad(E)=19.845 E(BOND)=1067.154 E(ANGL)=708.815 | | E(DIHE)=2261.548 E(IMPR)=204.045 E(VDW )=1071.320 E(ELEC)=-19865.693 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=29.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.129 E(kin)=14.362 temperature=1.009 | | Etotal =15.183 grad(E)=0.157 E(BOND)=20.639 E(ANGL)=12.827 | | E(DIHE)=3.016 E(IMPR)=6.693 E(VDW )=16.135 E(ELEC)=22.307 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=2.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12291.224 E(kin)=2161.632 temperature=151.840 | | Etotal =-14452.857 grad(E)=20.030 E(BOND)=1074.023 E(ANGL)=725.026 | | E(DIHE)=2261.490 E(IMPR)=207.727 E(VDW )=1058.842 E(ELEC)=-19817.526 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=29.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.158 E(kin)=32.798 temperature=2.304 | | Etotal =98.417 grad(E)=0.318 E(BOND)=24.637 E(ANGL)=24.754 | | E(DIHE)=2.628 E(IMPR)=8.222 E(VDW )=22.848 E(ELEC)=60.862 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12411.695 E(kin)=2141.222 temperature=150.406 | | Etotal =-14552.917 grad(E)=19.690 E(BOND)=1056.265 E(ANGL)=722.404 | | E(DIHE)=2255.592 E(IMPR)=202.584 E(VDW )=1110.579 E(ELEC)=-19933.107 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=25.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12402.059 E(kin)=2138.772 temperature=150.234 | | Etotal =-14540.831 grad(E)=19.810 E(BOND)=1065.660 E(ANGL)=712.222 | | E(DIHE)=2257.833 E(IMPR)=200.827 E(VDW )=1121.030 E(ELEC)=-19934.256 | | E(HARM)=0.000 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=28.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.042 E(kin)=15.418 temperature=1.083 | | Etotal =17.020 grad(E)=0.178 E(BOND)=18.945 E(ANGL)=15.631 | | E(DIHE)=2.243 E(IMPR)=5.737 E(VDW )=9.961 E(ELEC)=18.171 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12328.169 E(kin)=2154.012 temperature=151.305 | | Etotal =-14482.181 grad(E)=19.956 E(BOND)=1071.235 E(ANGL)=720.758 | | E(DIHE)=2260.271 E(IMPR)=205.427 E(VDW )=1079.572 E(ELEC)=-19856.436 | | E(HARM)=0.000 E(CDIH)=7.849 E(NCS )=0.000 E(NOE )=29.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.194 E(kin)=30.208 temperature=2.122 | | Etotal =90.960 grad(E)=0.298 E(BOND)=23.234 E(ANGL)=22.943 | | E(DIHE)=3.042 E(IMPR)=8.162 E(VDW )=35.221 E(ELEC)=74.883 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12422.840 E(kin)=2145.807 temperature=150.729 | | Etotal =-14568.647 grad(E)=19.847 E(BOND)=1069.638 E(ANGL)=713.344 | | E(DIHE)=2257.475 E(IMPR)=202.994 E(VDW )=1078.396 E(ELEC)=-19930.994 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=32.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12418.156 E(kin)=2137.171 temperature=150.122 | | Etotal =-14555.328 grad(E)=19.768 E(BOND)=1063.703 E(ANGL)=708.790 | | E(DIHE)=2264.118 E(IMPR)=203.955 E(VDW )=1107.846 E(ELEC)=-19942.486 | | E(HARM)=0.000 E(CDIH)=7.819 E(NCS )=0.000 E(NOE )=30.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.346 E(kin)=12.746 temperature=0.895 | | Etotal =13.283 grad(E)=0.121 E(BOND)=17.409 E(ANGL)=11.113 | | E(DIHE)=4.040 E(IMPR)=5.938 E(VDW )=21.571 E(ELEC)=31.817 | | E(HARM)=0.000 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=5.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12350.666 E(kin)=2149.802 temperature=151.009 | | Etotal =-14500.468 grad(E)=19.909 E(BOND)=1069.352 E(ANGL)=717.766 | | E(DIHE)=2261.232 E(IMPR)=205.059 E(VDW )=1086.640 E(ELEC)=-19877.948 | | E(HARM)=0.000 E(CDIH)=7.842 E(NCS )=0.000 E(NOE )=29.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.342 E(kin)=27.896 temperature=1.960 | | Etotal =85.162 grad(E)=0.277 E(BOND)=22.165 E(ANGL)=21.273 | | E(DIHE)=3.714 E(IMPR)=7.693 E(VDW )=34.592 E(ELEC)=76.466 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=3.937 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.02433 -0.00055 0.00787 ang. mom. [amu A/ps] : -35457.81650 -84556.90918 90826.08164 kin. ener. [Kcal/mol] : 0.18677 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-12730.510 E(kin)=1803.554 temperature=126.688 | | Etotal =-14534.064 grad(E)=20.042 E(BOND)=1069.638 E(ANGL)=743.087 | | E(DIHE)=2257.475 E(IMPR)=207.835 E(VDW )=1078.396 E(ELEC)=-19930.994 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=32.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13136.412 E(kin)=1773.884 temperature=124.603 | | Etotal =-14910.296 grad(E)=18.634 E(BOND)=981.663 E(ANGL)=631.383 | | E(DIHE)=2257.149 E(IMPR)=201.725 E(VDW )=1089.834 E(ELEC)=-20110.300 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=30.616 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12986.155 E(kin)=1828.389 temperature=128.432 | | Etotal =-14814.544 grad(E)=18.768 E(BOND)=996.500 E(ANGL)=660.556 | | E(DIHE)=2261.306 E(IMPR)=198.268 E(VDW )=1079.625 E(ELEC)=-20048.085 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=29.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.097 E(kin)=29.384 temperature=2.064 | | Etotal =105.178 grad(E)=0.421 E(BOND)=19.621 E(ANGL)=26.937 | | E(DIHE)=4.327 E(IMPR)=4.996 E(VDW )=10.168 E(ELEC)=60.565 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=4.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13204.685 E(kin)=1775.540 temperature=124.720 | | Etotal =-14980.225 grad(E)=18.209 E(BOND)=1012.930 E(ANGL)=630.323 | | E(DIHE)=2254.593 E(IMPR)=190.626 E(VDW )=1113.660 E(ELEC)=-20215.953 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=28.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13172.307 E(kin)=1787.597 temperature=125.567 | | Etotal =-14959.904 grad(E)=18.306 E(BOND)=983.553 E(ANGL)=627.529 | | E(DIHE)=2252.027 E(IMPR)=191.864 E(VDW )=1136.246 E(ELEC)=-20187.200 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=29.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.017 E(kin)=16.370 temperature=1.150 | | Etotal =24.544 grad(E)=0.271 E(BOND)=14.248 E(ANGL)=14.424 | | E(DIHE)=2.842 E(IMPR)=4.807 E(VDW )=21.839 E(ELEC)=32.376 | | E(HARM)=0.000 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=0.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13079.231 E(kin)=1807.993 temperature=126.999 | | Etotal =-14887.224 grad(E)=18.537 E(BOND)=990.026 E(ANGL)=644.042 | | E(DIHE)=2256.667 E(IMPR)=195.066 E(VDW )=1107.936 E(ELEC)=-20117.643 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=29.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.107 E(kin)=31.332 temperature=2.201 | | Etotal =105.427 grad(E)=0.423 E(BOND)=18.328 E(ANGL)=27.194 | | E(DIHE)=5.910 E(IMPR)=5.855 E(VDW )=33.040 E(ELEC)=84.832 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13218.332 E(kin)=1768.920 temperature=124.255 | | Etotal =-14987.252 grad(E)=18.182 E(BOND)=999.157 E(ANGL)=626.697 | | E(DIHE)=2252.848 E(IMPR)=193.892 E(VDW )=1172.890 E(ELEC)=-20270.968 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=32.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13221.265 E(kin)=1780.965 temperature=125.101 | | Etotal =-15002.230 grad(E)=18.165 E(BOND)=977.354 E(ANGL)=624.340 | | E(DIHE)=2250.777 E(IMPR)=187.625 E(VDW )=1140.595 E(ELEC)=-20221.295 | | E(HARM)=0.000 E(CDIH)=7.852 E(NCS )=0.000 E(NOE )=30.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.358 E(kin)=11.355 temperature=0.798 | | Etotal =11.054 grad(E)=0.158 E(BOND)=12.551 E(ANGL)=9.910 | | E(DIHE)=2.441 E(IMPR)=5.717 E(VDW )=24.699 E(ELEC)=25.289 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=1.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13126.576 E(kin)=1798.984 temperature=126.367 | | Etotal =-14925.559 grad(E)=18.413 E(BOND)=985.802 E(ANGL)=637.475 | | E(DIHE)=2254.703 E(IMPR)=192.586 E(VDW )=1118.822 E(ELEC)=-20152.194 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=29.740 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.936 E(kin)=29.322 temperature=2.060 | | Etotal =101.930 grad(E)=0.398 E(BOND)=17.667 E(ANGL)=24.739 | | E(DIHE)=5.743 E(IMPR)=6.787 E(VDW )=34.178 E(ELEC)=86.013 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=2.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13243.479 E(kin)=1783.376 temperature=125.270 | | Etotal =-15026.855 grad(E)=17.912 E(BOND)=984.593 E(ANGL)=649.752 | | E(DIHE)=2259.213 E(IMPR)=180.742 E(VDW )=1180.507 E(ELEC)=-20321.637 | | E(HARM)=0.000 E(CDIH)=9.772 E(NCS )=0.000 E(NOE )=30.203 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13243.242 E(kin)=1782.837 temperature=125.232 | | Etotal =-15026.079 grad(E)=18.046 E(BOND)=979.857 E(ANGL)=623.900 | | E(DIHE)=2258.457 E(IMPR)=183.820 E(VDW )=1175.335 E(ELEC)=-20285.146 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=29.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.619 E(kin)=15.049 temperature=1.057 | | Etotal =19.540 grad(E)=0.120 E(BOND)=12.730 E(ANGL)=14.843 | | E(DIHE)=2.884 E(IMPR)=5.690 E(VDW )=12.409 E(ELEC)=25.712 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13155.742 E(kin)=1794.947 temperature=126.083 | | Etotal =-14950.689 grad(E)=18.321 E(BOND)=984.316 E(ANGL)=634.081 | | E(DIHE)=2255.642 E(IMPR)=190.394 E(VDW )=1132.950 E(ELEC)=-20185.432 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=29.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.735 E(kin)=27.392 temperature=1.924 | | Etotal =98.906 grad(E)=0.384 E(BOND)=16.770 E(ANGL)=23.423 | | E(DIHE)=5.427 E(IMPR)=7.553 E(VDW )=38.903 E(ELEC)=95.017 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=2.479 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.00911 0.01539 -0.01802 ang. mom. [amu A/ps] :-130938.08496 -50124.85512 28283.29707 kin. ener. [Kcal/mol] : 0.18398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-13570.485 E(kin)=1431.289 temperature=100.538 | | Etotal =-15001.774 grad(E)=18.048 E(BOND)=984.593 E(ANGL)=674.833 | | E(DIHE)=2259.213 E(IMPR)=180.742 E(VDW )=1180.507 E(ELEC)=-20321.637 | | E(HARM)=0.000 E(CDIH)=9.772 E(NCS )=0.000 E(NOE )=30.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13960.966 E(kin)=1427.181 temperature=100.250 | | Etotal =-15388.147 grad(E)=16.559 E(BOND)=917.970 E(ANGL)=547.798 | | E(DIHE)=2259.109 E(IMPR)=181.055 E(VDW )=1192.857 E(ELEC)=-20522.822 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=28.280 | | 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)=-13813.029 E(kin)=1470.937 temperature=103.323 | | Etotal =-15283.966 grad(E)=16.775 E(BOND)=912.960 E(ANGL)=572.980 | | E(DIHE)=2258.083 E(IMPR)=174.772 E(VDW )=1192.673 E(ELEC)=-20431.161 | | E(HARM)=0.000 E(CDIH)=7.753 E(NCS )=0.000 E(NOE )=27.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.146 E(kin)=25.064 temperature=1.761 | | Etotal =97.191 grad(E)=0.345 E(BOND)=19.701 E(ANGL)=21.723 | | E(DIHE)=4.114 E(IMPR)=5.299 E(VDW )=15.743 E(ELEC)=66.263 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=1.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14006.174 E(kin)=1415.612 temperature=99.437 | | Etotal =-15421.786 grad(E)=16.117 E(BOND)=892.666 E(ANGL)=544.985 | | E(DIHE)=2254.513 E(IMPR)=165.997 E(VDW )=1201.726 E(ELEC)=-20516.101 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=29.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13982.317 E(kin)=1428.470 temperature=100.340 | | Etotal =-15410.787 grad(E)=16.307 E(BOND)=890.580 E(ANGL)=551.538 | | E(DIHE)=2256.578 E(IMPR)=162.873 E(VDW )=1180.292 E(ELEC)=-20486.945 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.768 E(kin)=11.911 temperature=0.837 | | Etotal =16.046 grad(E)=0.130 E(BOND)=14.711 E(ANGL)=9.444 | | E(DIHE)=2.428 E(IMPR)=4.471 E(VDW )=15.872 E(ELEC)=23.663 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=1.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13897.673 E(kin)=1449.703 temperature=101.832 | | Etotal =-15347.376 grad(E)=16.541 E(BOND)=901.770 E(ANGL)=562.259 | | E(DIHE)=2257.331 E(IMPR)=168.823 E(VDW )=1186.482 E(ELEC)=-20459.053 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=27.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.725 E(kin)=28.912 temperature=2.031 | | Etotal =94.195 grad(E)=0.350 E(BOND)=20.676 E(ANGL)=19.886 | | E(DIHE)=3.461 E(IMPR)=7.709 E(VDW )=16.977 E(ELEC)=57.038 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=1.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13989.944 E(kin)=1449.612 temperature=101.825 | | Etotal =-15439.556 grad(E)=16.223 E(BOND)=859.782 E(ANGL)=562.982 | | E(DIHE)=2252.783 E(IMPR)=167.440 E(VDW )=1206.136 E(ELEC)=-20520.460 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=25.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13994.992 E(kin)=1422.547 temperature=99.924 | | Etotal =-15417.539 grad(E)=16.246 E(BOND)=887.779 E(ANGL)=548.998 | | E(DIHE)=2249.056 E(IMPR)=171.032 E(VDW )=1227.066 E(ELEC)=-20536.834 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=28.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.404 E(kin)=10.709 temperature=0.752 | | Etotal =12.105 grad(E)=0.151 E(BOND)=14.513 E(ANGL)=9.492 | | E(DIHE)=4.198 E(IMPR)=4.682 E(VDW )=12.682 E(ELEC)=11.387 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13930.113 E(kin)=1440.651 temperature=101.196 | | Etotal =-15370.764 grad(E)=16.443 E(BOND)=897.106 E(ANGL)=557.839 | | E(DIHE)=2254.573 E(IMPR)=169.559 E(VDW )=1200.010 E(ELEC)=-20484.980 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=27.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.331 E(kin)=27.557 temperature=1.936 | | Etotal =84.012 grad(E)=0.330 E(BOND)=19.967 E(ANGL)=18.242 | | E(DIHE)=5.392 E(IMPR)=6.929 E(VDW )=24.734 E(ELEC)=59.637 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14012.387 E(kin)=1424.432 temperature=100.057 | | Etotal =-15436.819 grad(E)=16.365 E(BOND)=897.874 E(ANGL)=564.235 | | E(DIHE)=2251.391 E(IMPR)=158.776 E(VDW )=1209.718 E(ELEC)=-20561.138 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=33.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14009.619 E(kin)=1426.074 temperature=100.172 | | Etotal =-15435.693 grad(E)=16.209 E(BOND)=885.209 E(ANGL)=559.991 | | E(DIHE)=2254.748 E(IMPR)=163.767 E(VDW )=1202.273 E(ELEC)=-20537.692 | | E(HARM)=0.000 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=29.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.050 E(kin)=11.197 temperature=0.787 | | Etotal =10.641 grad(E)=0.134 E(BOND)=12.823 E(ANGL)=8.453 | | E(DIHE)=2.960 E(IMPR)=6.330 E(VDW )=7.683 E(ELEC)=9.424 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=4.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13949.989 E(kin)=1437.007 temperature=100.940 | | Etotal =-15386.996 grad(E)=16.384 E(BOND)=894.132 E(ANGL)=558.377 | | E(DIHE)=2254.616 E(IMPR)=168.111 E(VDW )=1200.576 E(ELEC)=-20498.158 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=28.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.168 E(kin)=25.312 temperature=1.778 | | Etotal =78.181 grad(E)=0.310 E(BOND)=19.149 E(ANGL)=16.380 | | E(DIHE)=4.899 E(IMPR)=7.233 E(VDW )=21.784 E(ELEC)=56.662 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=3.256 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.00184 -0.01088 -0.00751 ang. mom. [amu A/ps] : 79103.43744 19104.16889 23645.29490 kin. ener. [Kcal/mol] : 0.05084 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-14376.983 E(kin)=1059.836 temperature=74.446 | | Etotal =-15436.819 grad(E)=16.365 E(BOND)=897.874 E(ANGL)=564.235 | | E(DIHE)=2251.391 E(IMPR)=158.776 E(VDW )=1209.718 E(ELEC)=-20561.138 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=33.450 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14745.008 E(kin)=1078.313 temperature=75.744 | | Etotal =-15823.321 grad(E)=14.243 E(BOND)=794.206 E(ANGL)=482.648 | | E(DIHE)=2248.652 E(IMPR)=151.773 E(VDW )=1231.472 E(ELEC)=-20762.350 | | E(HARM)=0.000 E(CDIH)=7.944 E(NCS )=0.000 E(NOE )=22.334 | | 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)=-14598.231 E(kin)=1112.456 temperature=78.143 | | Etotal =-15710.686 grad(E)=14.664 E(BOND)=813.574 E(ANGL)=496.246 | | E(DIHE)=2251.160 E(IMPR)=151.813 E(VDW )=1196.727 E(ELEC)=-20655.174 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=28.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.511 E(kin)=22.348 temperature=1.570 | | Etotal =98.832 grad(E)=0.429 E(BOND)=23.385 E(ANGL)=18.604 | | E(DIHE)=3.114 E(IMPR)=3.482 E(VDW )=15.762 E(ELEC)=70.361 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=3.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14781.909 E(kin)=1056.858 temperature=74.237 | | Etotal =-15838.767 grad(E)=14.159 E(BOND)=836.840 E(ANGL)=466.055 | | E(DIHE)=2248.233 E(IMPR)=149.022 E(VDW )=1293.919 E(ELEC)=-20868.954 | | E(HARM)=0.000 E(CDIH)=7.323 E(NCS )=0.000 E(NOE )=28.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14765.464 E(kin)=1071.638 temperature=75.275 | | Etotal =-15837.101 grad(E)=14.153 E(BOND)=800.258 E(ANGL)=473.344 | | E(DIHE)=2244.174 E(IMPR)=149.795 E(VDW )=1279.186 E(ELEC)=-20817.775 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=27.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.679 E(kin)=11.452 temperature=0.804 | | Etotal =16.150 grad(E)=0.169 E(BOND)=23.208 E(ANGL)=7.619 | | E(DIHE)=2.670 E(IMPR)=3.556 E(VDW )=21.368 E(ELEC)=35.041 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=3.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14681.847 E(kin)=1092.047 temperature=76.709 | | Etotal =-15773.894 grad(E)=14.409 E(BOND)=806.916 E(ANGL)=484.795 | | E(DIHE)=2247.667 E(IMPR)=150.804 E(VDW )=1237.957 E(ELEC)=-20736.474 | | E(HARM)=0.000 E(CDIH)=6.430 E(NCS )=0.000 E(NOE )=28.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.252 E(kin)=27.052 temperature=1.900 | | Etotal =94.918 grad(E)=0.414 E(BOND)=24.229 E(ANGL)=18.254 | | E(DIHE)=4.540 E(IMPR)=3.661 E(VDW )=45.303 E(ELEC)=98.484 | | E(HARM)=0.000 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=3.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14794.702 E(kin)=1087.629 temperature=76.399 | | Etotal =-15882.331 grad(E)=13.802 E(BOND)=821.657 E(ANGL)=455.791 | | E(DIHE)=2248.100 E(IMPR)=138.493 E(VDW )=1283.794 E(ELEC)=-20862.369 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=26.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14790.251 E(kin)=1069.940 temperature=75.156 | | Etotal =-15860.191 grad(E)=14.043 E(BOND)=800.490 E(ANGL)=470.930 | | E(DIHE)=2246.668 E(IMPR)=145.480 E(VDW )=1286.243 E(ELEC)=-20842.805 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=27.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.527 E(kin)=8.931 temperature=0.627 | | Etotal =8.722 grad(E)=0.110 E(BOND)=21.521 E(ANGL)=9.257 | | E(DIHE)=2.727 E(IMPR)=3.945 E(VDW )=6.198 E(ELEC)=22.745 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14717.982 E(kin)=1084.678 temperature=76.191 | | Etotal =-15802.660 grad(E)=14.287 E(BOND)=804.774 E(ANGL)=480.173 | | E(DIHE)=2247.334 E(IMPR)=149.029 E(VDW )=1254.052 E(ELEC)=-20771.918 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=27.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.820 E(kin)=24.961 temperature=1.753 | | Etotal =87.673 grad(E)=0.385 E(BOND)=23.557 E(ANGL)=17.130 | | E(DIHE)=4.055 E(IMPR)=4.519 E(VDW )=43.580 E(ELEC)=95.661 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=3.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14765.730 E(kin)=1048.937 temperature=73.681 | | Etotal =-15814.667 grad(E)=14.336 E(BOND)=849.505 E(ANGL)=481.541 | | E(DIHE)=2256.778 E(IMPR)=146.718 E(VDW )=1238.604 E(ELEC)=-20817.695 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=24.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14788.623 E(kin)=1063.602 temperature=74.711 | | Etotal =-15852.226 grad(E)=14.036 E(BOND)=797.650 E(ANGL)=470.284 | | E(DIHE)=2249.628 E(IMPR)=146.895 E(VDW )=1266.065 E(ELEC)=-20815.149 | | E(HARM)=0.000 E(CDIH)=6.053 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 50 steps ----------------------- | E(kin)+E(total)=8.573 E(kin)=7.909 temperature=0.556 | | Etotal =13.673 grad(E)=0.117 E(BOND)=22.471 E(ANGL)=7.978 | | E(DIHE)=2.625 E(IMPR)=2.567 E(VDW )=22.647 E(ELEC)=33.157 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=0.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14735.642 E(kin)=1079.409 temperature=75.821 | | Etotal =-15815.051 grad(E)=14.224 E(BOND)=802.993 E(ANGL)=477.701 | | E(DIHE)=2247.908 E(IMPR)=148.496 E(VDW )=1257.055 E(ELEC)=-20782.726 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=27.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.351 E(kin)=23.795 temperature=1.671 | | Etotal =79.198 grad(E)=0.355 E(BOND)=23.494 E(ANGL)=15.947 | | E(DIHE)=3.879 E(IMPR)=4.221 E(VDW )=39.745 E(ELEC)=86.536 | | E(HARM)=0.000 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : -0.00834 0.00130 0.00459 ang. mom. [amu A/ps] : 24782.28469 25564.77279 -11363.05597 kin. ener. [Kcal/mol] : 0.02634 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-15098.429 E(kin)=716.238 temperature=50.311 | | Etotal =-15814.667 grad(E)=14.336 E(BOND)=849.505 E(ANGL)=481.541 | | E(DIHE)=2256.778 E(IMPR)=146.718 E(VDW )=1238.604 E(ELEC)=-20817.695 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=24.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15511.548 E(kin)=735.597 temperature=51.671 | | Etotal =-16247.145 grad(E)=11.445 E(BOND)=743.995 E(ANGL)=386.269 | | E(DIHE)=2245.352 E(IMPR)=129.644 E(VDW )=1302.295 E(ELEC)=-21085.427 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=25.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15366.253 E(kin)=762.293 temperature=53.546 | | Etotal =-16128.545 grad(E)=12.009 E(BOND)=729.885 E(ANGL)=404.909 | | E(DIHE)=2249.677 E(IMPR)=131.474 E(VDW )=1249.338 E(ELEC)=-20924.652 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=25.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.706 E(kin)=31.016 temperature=2.179 | | Etotal =99.688 grad(E)=0.627 E(BOND)=26.025 E(ANGL)=22.544 | | E(DIHE)=2.913 E(IMPR)=3.586 E(VDW )=29.098 E(ELEC)=92.668 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=1.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15560.593 E(kin)=711.955 temperature=50.010 | | Etotal =-16272.548 grad(E)=11.076 E(BOND)=744.884 E(ANGL)=370.567 | | E(DIHE)=2241.319 E(IMPR)=122.652 E(VDW )=1388.889 E(ELEC)=-21172.004 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=24.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15547.733 E(kin)=716.892 temperature=50.357 | | Etotal =-16264.624 grad(E)=11.337 E(BOND)=717.493 E(ANGL)=387.749 | | E(DIHE)=2238.530 E(IMPR)=124.631 E(VDW )=1356.170 E(ELEC)=-21120.389 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=25.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.530 E(kin)=12.620 temperature=0.886 | | Etotal =16.410 grad(E)=0.332 E(BOND)=21.412 E(ANGL)=10.218 | | E(DIHE)=4.050 E(IMPR)=2.589 E(VDW )=22.208 E(ELEC)=38.552 | | E(HARM)=0.000 E(CDIH)=0.875 E(NCS )=0.000 E(NOE )=0.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15456.993 E(kin)=739.592 temperature=51.951 | | Etotal =-16196.585 grad(E)=11.673 E(BOND)=723.689 E(ANGL)=396.329 | | E(DIHE)=2244.104 E(IMPR)=128.053 E(VDW )=1302.754 E(ELEC)=-21022.521 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=25.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.455 E(kin)=32.801 temperature=2.304 | | Etotal =98.655 grad(E)=0.604 E(BOND)=24.622 E(ANGL)=19.492 | | E(DIHE)=6.596 E(IMPR)=4.635 E(VDW )=59.357 E(ELEC)=120.893 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=1.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15560.394 E(kin)=715.570 temperature=50.264 | | Etotal =-16275.964 grad(E)=11.129 E(BOND)=714.621 E(ANGL)=379.260 | | E(DIHE)=2239.454 E(IMPR)=126.932 E(VDW )=1352.614 E(ELEC)=-21118.540 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=24.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15563.145 E(kin)=711.972 temperature=50.011 | | Etotal =-16275.117 grad(E)=11.288 E(BOND)=715.351 E(ANGL)=383.063 | | E(DIHE)=2235.763 E(IMPR)=125.075 E(VDW )=1378.408 E(ELEC)=-21145.116 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=26.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.003 E(kin)=6.668 temperature=0.468 | | Etotal =7.207 grad(E)=0.166 E(BOND)=19.912 E(ANGL)=8.202 | | E(DIHE)=2.166 E(IMPR)=3.128 E(VDW )=15.913 E(ELEC)=23.736 | | E(HARM)=0.000 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=1.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15492.377 E(kin)=730.385 temperature=51.305 | | Etotal =-16222.762 grad(E)=11.545 E(BOND)=720.910 E(ANGL)=391.907 | | E(DIHE)=2241.323 E(IMPR)=127.060 E(VDW )=1327.972 E(ELEC)=-21063.386 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.751 E(kin)=30.027 temperature=2.109 | | Etotal =88.749 grad(E)=0.534 E(BOND)=23.490 E(ANGL)=17.743 | | E(DIHE)=6.784 E(IMPR)=4.422 E(VDW )=60.869 E(ELEC)=115.200 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=1.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15526.833 E(kin)=702.828 temperature=49.369 | | Etotal =-16229.661 grad(E)=11.605 E(BOND)=727.702 E(ANGL)=394.104 | | E(DIHE)=2236.949 E(IMPR)=123.309 E(VDW )=1294.216 E(ELEC)=-21040.608 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=27.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15542.223 E(kin)=707.730 temperature=49.713 | | Etotal =-16249.952 grad(E)=11.384 E(BOND)=713.081 E(ANGL)=387.961 | | E(DIHE)=2239.719 E(IMPR)=128.188 E(VDW )=1299.001 E(ELEC)=-21050.592 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=26.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.776 E(kin)=4.793 temperature=0.337 | | Etotal =9.493 grad(E)=0.117 E(BOND)=16.434 E(ANGL)=6.250 | | E(DIHE)=1.366 E(IMPR)=4.859 E(VDW )=23.683 E(ELEC)=32.052 | | E(HARM)=0.000 E(CDIH)=0.828 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15504.838 E(kin)=724.721 temperature=50.907 | | Etotal =-16229.560 grad(E)=11.505 E(BOND)=718.952 E(ANGL)=390.921 | | E(DIHE)=2240.922 E(IMPR)=127.342 E(VDW )=1320.729 E(ELEC)=-21060.187 | | E(HARM)=0.000 E(CDIH)=5.623 E(NCS )=0.000 E(NOE )=26.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.788 E(kin)=27.896 temperature=1.960 | | Etotal =77.900 grad(E)=0.471 E(BOND)=22.200 E(ANGL)=15.773 | | E(DIHE)=5.956 E(IMPR)=4.562 E(VDW )=55.465 E(ELEC)=101.197 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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 4776 SELRPN: 849 atoms have been selected out of 4776 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 4776 SELRPN: 849 atoms have been selected out of 4776 SELRPN: 849 atoms have been selected out of 4776 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 SELRPN: 4776 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 SELRPN: 5 atoms have been selected out of 4776 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 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 SELRPN: 7 atoms have been selected out of 4776 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 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 SELRPN: 6 atoms have been selected out of 4776 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 95 atoms have been selected out of 4776 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 SELRPN: 102 atoms have been selected out of 4776 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4776 atoms have been selected out of 4776 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= 14328 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/ps] : 0.00247 -0.00095 -0.01249 ang. mom. [amu A/ps] : -3586.28904 29035.13680 -16881.52933 kin. ener. [Kcal/mol] : 0.04649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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)=-15873.127 E(kin)=356.533 temperature=25.044 | | Etotal =-16229.661 grad(E)=11.605 E(BOND)=727.702 E(ANGL)=394.104 | | E(DIHE)=2236.949 E(IMPR)=123.309 E(VDW )=1294.216 E(ELEC)=-21040.608 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=27.748 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16266.231 E(kin)=369.814 temperature=25.977 | | Etotal =-16636.045 grad(E)=8.080 E(BOND)=639.699 E(ANGL)=314.325 | | E(DIHE)=2237.963 E(IMPR)=106.619 E(VDW )=1352.395 E(ELEC)=-21315.411 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=23.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16125.466 E(kin)=403.763 temperature=28.362 | | Etotal =-16529.229 grad(E)=8.761 E(BOND)=643.409 E(ANGL)=325.136 | | E(DIHE)=2239.012 E(IMPR)=110.672 E(VDW )=1295.259 E(ELEC)=-21173.577 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=25.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.967 E(kin)=27.654 temperature=1.942 | | Etotal =97.737 grad(E)=0.734 E(BOND)=19.668 E(ANGL)=19.379 | | E(DIHE)=1.560 E(IMPR)=2.745 E(VDW )=29.105 E(ELEC)=86.323 | | E(HARM)=0.000 E(CDIH)=0.491 E(NCS )=0.000 E(NOE )=1.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16311.180 E(kin)=358.409 temperature=25.176 | | Etotal =-16669.589 grad(E)=7.631 E(BOND)=646.946 E(ANGL)=305.734 | | E(DIHE)=2236.365 E(IMPR)=106.994 E(VDW )=1461.596 E(ELEC)=-21458.961 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=25.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16294.632 E(kin)=360.963 temperature=25.355 | | Etotal =-16655.595 grad(E)=7.899 E(BOND)=629.467 E(ANGL)=304.020 | | E(DIHE)=2237.977 E(IMPR)=106.598 E(VDW )=1426.737 E(ELEC)=-21391.437 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=25.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.822 E(kin)=8.165 temperature=0.574 | | Etotal =12.408 grad(E)=0.276 E(BOND)=11.402 E(ANGL)=7.096 | | E(DIHE)=1.033 E(IMPR)=2.959 E(VDW )=35.174 E(ELEC)=46.835 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=1.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16210.049 E(kin)=382.363 temperature=26.858 | | Etotal =-16592.412 grad(E)=8.330 E(BOND)=636.438 E(ANGL)=314.578 | | E(DIHE)=2238.494 E(IMPR)=108.635 E(VDW )=1360.998 E(ELEC)=-21282.507 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=25.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.084 E(kin)=29.558 temperature=2.076 | | Etotal =94.049 grad(E)=0.702 E(BOND)=17.522 E(ANGL)=18.011 | | E(DIHE)=1.421 E(IMPR)=3.506 E(VDW )=73.238 E(ELEC)=129.184 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16311.875 E(kin)=357.490 temperature=25.111 | | Etotal =-16669.365 grad(E)=7.699 E(BOND)=639.247 E(ANGL)=308.556 | | E(DIHE)=2239.396 E(IMPR)=109.586 E(VDW )=1378.918 E(ELEC)=-21373.404 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=23.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16314.078 E(kin)=356.031 temperature=25.009 | | Etotal =-16670.109 grad(E)=7.797 E(BOND)=629.643 E(ANGL)=305.577 | | E(DIHE)=2236.557 E(IMPR)=105.282 E(VDW )=1424.673 E(ELEC)=-21401.995 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=24.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.573 E(kin)=4.703 temperature=0.330 | | Etotal =4.816 grad(E)=0.155 E(BOND)=10.709 E(ANGL)=4.758 | | E(DIHE)=1.500 E(IMPR)=2.747 E(VDW )=25.780 E(ELEC)=28.838 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=0.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16244.725 E(kin)=373.586 temperature=26.242 | | Etotal =-16618.311 grad(E)=8.152 E(BOND)=634.173 E(ANGL)=311.577 | | E(DIHE)=2237.849 E(IMPR)=107.517 E(VDW )=1382.223 E(ELEC)=-21322.336 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=25.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.632 E(kin)=27.274 temperature=1.916 | | Etotal =85.124 grad(E)=0.632 E(BOND)=15.911 E(ANGL)=15.551 | | E(DIHE)=1.711 E(IMPR)=3.634 E(VDW )=68.545 E(ELEC)=120.729 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=1.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16288.782 E(kin)=344.285 temperature=24.184 | | Etotal =-16633.067 grad(E)=8.256 E(BOND)=641.937 E(ANGL)=326.328 | | E(DIHE)=2237.319 E(IMPR)=106.731 E(VDW )=1340.976 E(ELEC)=-21316.101 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=24.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16304.856 E(kin)=353.051 temperature=24.799 | | Etotal =-16657.906 grad(E)=7.847 E(BOND)=624.865 E(ANGL)=310.288 | | E(DIHE)=2239.801 E(IMPR)=107.747 E(VDW )=1353.665 E(ELEC)=-21324.133 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.301 E(kin)=4.035 temperature=0.283 | | Etotal =9.063 grad(E)=0.126 E(BOND)=11.760 E(ANGL)=5.613 | | E(DIHE)=1.765 E(IMPR)=2.597 E(VDW )=11.918 E(ELEC)=19.814 | | E(HARM)=0.000 E(CDIH)=0.401 E(NCS )=0.000 E(NOE )=0.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16259.758 E(kin)=368.452 temperature=25.881 | | Etotal =-16628.210 grad(E)=8.076 E(BOND)=631.846 E(ANGL)=311.255 | | E(DIHE)=2238.337 E(IMPR)=107.575 E(VDW )=1375.083 E(ELEC)=-21322.786 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=25.035 | | 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)=98.500 E(kin)=25.319 temperature=1.778 | | Etotal =75.823 grad(E)=0.567 E(BOND)=15.514 E(ANGL)=13.768 | | E(DIHE)=1.921 E(IMPR)=3.406 E(VDW )=60.928 E(ELEC)=105.026 | | E(HARM)=0.000 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=1.349 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -9.54640 -15.92763 -19.38851 velocity [A/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= 14328 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16633.067 grad(E)=8.256 E(BOND)=641.937 E(ANGL)=326.328 | | E(DIHE)=2237.319 E(IMPR)=106.731 E(VDW )=1340.976 E(ELEC)=-21316.101 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=24.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16641.164 grad(E)=7.941 E(BOND)=638.143 E(ANGL)=322.925 | | E(DIHE)=2237.284 E(IMPR)=105.771 E(VDW )=1340.905 E(ELEC)=-21315.927 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=24.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16699.754 grad(E)=5.463 E(BOND)=608.937 E(ANGL)=298.277 | | E(DIHE)=2237.021 E(IMPR)=100.309 E(VDW )=1340.350 E(ELEC)=-21314.374 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=24.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16740.414 grad(E)=5.218 E(BOND)=579.002 E(ANGL)=281.040 | | E(DIHE)=2236.782 E(IMPR)=104.741 E(VDW )=1339.738 E(ELEC)=-21311.647 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=24.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16749.757 grad(E)=8.047 E(BOND)=558.094 E(ANGL)=276.496 | | E(DIHE)=2236.905 E(IMPR)=120.046 E(VDW )=1338.161 E(ELEC)=-21309.294 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=24.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16764.475 grad(E)=3.893 E(BOND)=564.603 E(ANGL)=277.267 | | E(DIHE)=2236.811 E(IMPR)=98.511 E(VDW )=1338.797 E(ELEC)=-21310.323 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=24.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16785.698 grad(E)=2.553 E(BOND)=553.368 E(ANGL)=271.839 | | E(DIHE)=2236.682 E(IMPR)=95.166 E(VDW )=1337.682 E(ELEC)=-21310.090 | | E(HARM)=0.000 E(CDIH)=5.321 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.740 grad(E)=2.778 E(BOND)=546.604 E(ANGL)=268.032 | | E(DIHE)=2236.561 E(IMPR)=96.100 E(VDW )=1336.295 E(ELEC)=-21309.778 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=24.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16803.735 grad(E)=4.629 E(BOND)=541.638 E(ANGL)=265.365 | | E(DIHE)=2237.158 E(IMPR)=100.011 E(VDW )=1333.907 E(ELEC)=-21311.129 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=24.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16807.176 grad(E)=2.761 E(BOND)=542.561 E(ANGL)=265.721 | | E(DIHE)=2236.919 E(IMPR)=94.160 E(VDW )=1334.743 E(ELEC)=-21310.633 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=24.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.243 grad(E)=2.569 E(BOND)=538.652 E(ANGL)=263.016 | | E(DIHE)=2237.341 E(IMPR)=93.008 E(VDW )=1332.836 E(ELEC)=-21312.360 | | E(HARM)=0.000 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=24.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16818.303 grad(E)=2.764 E(BOND)=538.517 E(ANGL)=262.904 | | E(DIHE)=2237.378 E(IMPR)=93.442 E(VDW )=1332.693 E(ELEC)=-21312.496 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=24.154 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.684 grad(E)=2.172 E(BOND)=536.088 E(ANGL)=259.600 | | E(DIHE)=2237.573 E(IMPR)=91.210 E(VDW )=1330.550 E(ELEC)=-21315.725 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=24.016 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16832.257 grad(E)=2.632 E(BOND)=536.179 E(ANGL)=259.225 | | E(DIHE)=2237.637 E(IMPR)=92.219 E(VDW )=1330.056 E(ELEC)=-21316.542 | | E(HARM)=0.000 E(CDIH)=4.984 E(NCS )=0.000 E(NOE )=23.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16841.699 grad(E)=3.063 E(BOND)=536.374 E(ANGL)=255.840 | | E(DIHE)=2238.161 E(IMPR)=94.304 E(VDW )=1327.799 E(ELEC)=-21322.762 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16842.350 grad(E)=2.384 E(BOND)=535.838 E(ANGL)=256.191 | | E(DIHE)=2238.046 E(IMPR)=92.219 E(VDW )=1328.212 E(ELEC)=-21321.507 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=23.843 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16853.313 grad(E)=1.840 E(BOND)=536.700 E(ANGL)=253.194 | | E(DIHE)=2238.227 E(IMPR)=90.924 E(VDW )=1326.738 E(ELEC)=-21327.597 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=23.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16854.597 grad(E)=2.470 E(BOND)=538.204 E(ANGL)=252.385 | | E(DIHE)=2238.332 E(IMPR)=92.390 E(VDW )=1326.140 E(ELEC)=-21330.501 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=23.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16867.884 grad(E)=2.567 E(BOND)=541.130 E(ANGL)=249.137 | | E(DIHE)=2238.670 E(IMPR)=93.180 E(VDW )=1324.573 E(ELEC)=-21343.050 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=23.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16867.980 grad(E)=2.795 E(BOND)=541.647 E(ANGL)=249.054 | | E(DIHE)=2238.706 E(IMPR)=93.872 E(VDW )=1324.468 E(ELEC)=-21344.212 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=23.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16875.099 grad(E)=3.734 E(BOND)=546.104 E(ANGL)=249.065 | | E(DIHE)=2238.667 E(IMPR)=97.664 E(VDW )=1323.866 E(ELEC)=-21358.943 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=23.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16877.099 grad(E)=2.382 E(BOND)=543.918 E(ANGL)=248.608 | | E(DIHE)=2238.664 E(IMPR)=93.550 E(VDW )=1323.946 E(ELEC)=-21354.251 | | E(HARM)=0.000 E(CDIH)=4.926 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16886.206 grad(E)=1.496 E(BOND)=544.762 E(ANGL)=248.019 | | E(DIHE)=2238.574 E(IMPR)=91.436 E(VDW )=1323.711 E(ELEC)=-21361.018 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=23.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16887.712 grad(E)=1.921 E(BOND)=546.646 E(ANGL)=248.282 | | E(DIHE)=2238.537 E(IMPR)=91.972 E(VDW )=1323.706 E(ELEC)=-21365.101 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=23.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16890.662 grad(E)=3.176 E(BOND)=547.873 E(ANGL)=247.401 | | E(DIHE)=2238.558 E(IMPR)=94.088 E(VDW )=1323.847 E(ELEC)=-21370.621 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=23.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-16892.101 grad(E)=1.895 E(BOND)=547.044 E(ANGL)=247.485 | | E(DIHE)=2238.542 E(IMPR)=91.480 E(VDW )=1323.755 E(ELEC)=-21368.612 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=23.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16897.674 grad(E)=1.375 E(BOND)=546.538 E(ANGL)=246.271 | | E(DIHE)=2238.543 E(IMPR)=90.314 E(VDW )=1323.938 E(ELEC)=-21371.529 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=23.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16898.243 grad(E)=1.795 E(BOND)=546.801 E(ANGL)=246.041 | | E(DIHE)=2238.553 E(IMPR)=90.822 E(VDW )=1324.064 E(ELEC)=-21372.805 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=23.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16904.956 grad(E)=1.687 E(BOND)=545.169 E(ANGL)=244.788 | | E(DIHE)=2238.629 E(IMPR)=90.506 E(VDW )=1324.417 E(ELEC)=-21376.911 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=23.697 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16905.293 grad(E)=2.099 E(BOND)=545.021 E(ANGL)=244.693 | | E(DIHE)=2238.659 E(IMPR)=91.329 E(VDW )=1324.564 E(ELEC)=-21378.060 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=23.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16912.098 grad(E)=1.763 E(BOND)=543.063 E(ANGL)=244.679 | | E(DIHE)=2238.390 E(IMPR)=91.210 E(VDW )=1325.295 E(ELEC)=-21383.434 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=23.796 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16912.106 grad(E)=1.702 E(BOND)=543.075 E(ANGL)=244.642 | | E(DIHE)=2238.398 E(IMPR)=91.078 E(VDW )=1325.263 E(ELEC)=-21383.253 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=23.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16917.680 grad(E)=1.132 E(BOND)=540.926 E(ANGL)=244.194 | | E(DIHE)=2237.925 E(IMPR)=90.649 E(VDW )=1325.811 E(ELEC)=-21385.866 | | E(HARM)=0.000 E(CDIH)=4.873 E(NCS )=0.000 E(NOE )=23.809 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16918.041 grad(E)=1.394 E(BOND)=540.706 E(ANGL)=244.271 | | E(DIHE)=2237.783 E(IMPR)=91.197 E(VDW )=1326.034 E(ELEC)=-21386.721 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=23.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16922.008 grad(E)=1.650 E(BOND)=538.784 E(ANGL)=243.386 | | E(DIHE)=2237.570 E(IMPR)=91.292 E(VDW )=1326.708 E(ELEC)=-21388.371 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=23.796 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16922.008 grad(E)=1.642 E(BOND)=538.789 E(ANGL)=243.387 | | E(DIHE)=2237.571 E(IMPR)=91.281 E(VDW )=1326.704 E(ELEC)=-21388.364 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=23.796 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16925.426 grad(E)=1.879 E(BOND)=537.615 E(ANGL)=242.967 | | E(DIHE)=2237.415 E(IMPR)=91.616 E(VDW )=1327.470 E(ELEC)=-21391.087 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=23.770 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16925.492 grad(E)=1.639 E(BOND)=537.688 E(ANGL)=242.969 | | E(DIHE)=2237.431 E(IMPR)=91.226 E(VDW )=1327.367 E(ELEC)=-21390.757 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=23.773 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16930.581 grad(E)=1.171 E(BOND)=537.320 E(ANGL)=242.579 | | E(DIHE)=2237.310 E(IMPR)=90.414 E(VDW )=1328.092 E(ELEC)=-21394.869 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=23.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-16932.001 grad(E)=1.658 E(BOND)=537.912 E(ANGL)=242.919 | | E(DIHE)=2237.225 E(IMPR)=90.970 E(VDW )=1328.849 E(ELEC)=-21398.460 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=23.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16932.969 grad(E)=3.431 E(BOND)=540.263 E(ANGL)=243.151 | | E(DIHE)=2236.916 E(IMPR)=95.344 E(VDW )=1330.794 E(ELEC)=-21408.139 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=23.696 | | 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= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-16935.517 grad(E)=1.688 E(BOND)=538.768 E(ANGL)=242.775 | | E(DIHE)=2237.049 E(IMPR)=91.124 E(VDW )=1329.832 E(ELEC)=-21403.698 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=23.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16940.116 grad(E)=1.120 E(BOND)=539.883 E(ANGL)=242.464 | | E(DIHE)=2236.933 E(IMPR)=90.467 E(VDW )=1330.955 E(ELEC)=-21409.493 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=23.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16940.599 grad(E)=1.431 E(BOND)=540.862 E(ANGL)=242.621 | | E(DIHE)=2236.890 E(IMPR)=90.876 E(VDW )=1331.509 E(ELEC)=-21412.065 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=23.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16944.024 grad(E)=1.564 E(BOND)=541.783 E(ANGL)=241.611 | | E(DIHE)=2236.988 E(IMPR)=91.153 E(VDW )=1332.695 E(ELEC)=-21416.917 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=23.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16944.038 grad(E)=1.469 E(BOND)=541.686 E(ANGL)=241.647 | | E(DIHE)=2236.981 E(IMPR)=90.996 E(VDW )=1332.620 E(ELEC)=-21416.631 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=23.634 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16947.773 grad(E)=1.177 E(BOND)=542.082 E(ANGL)=240.423 | | E(DIHE)=2236.812 E(IMPR)=90.761 E(VDW )=1333.761 E(ELEC)=-21420.255 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=23.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16947.801 grad(E)=1.281 E(BOND)=542.209 E(ANGL)=240.366 | | E(DIHE)=2236.798 E(IMPR)=90.900 E(VDW )=1333.877 E(ELEC)=-21420.594 | | E(HARM)=0.000 E(CDIH)=5.008 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16951.051 grad(E)=1.044 E(BOND)=542.687 E(ANGL)=240.094 | | E(DIHE)=2236.499 E(IMPR)=90.625 E(VDW )=1335.017 E(ELEC)=-21424.571 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=23.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16951.120 grad(E)=1.199 E(BOND)=542.883 E(ANGL)=240.120 | | E(DIHE)=2236.453 E(IMPR)=90.847 E(VDW )=1335.221 E(ELEC)=-21425.237 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=23.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16953.739 grad(E)=1.576 E(BOND)=543.415 E(ANGL)=240.330 | | E(DIHE)=2236.285 E(IMPR)=91.185 E(VDW )=1336.468 E(ELEC)=-21429.911 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=23.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16953.767 grad(E)=1.423 E(BOND)=543.305 E(ANGL)=240.271 | | E(DIHE)=2236.299 E(IMPR)=90.988 E(VDW )=1336.344 E(ELEC)=-21429.472 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=23.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16956.285 grad(E)=1.322 E(BOND)=543.476 E(ANGL)=240.519 | | E(DIHE)=2236.208 E(IMPR)=90.806 E(VDW )=1337.498 E(ELEC)=-21433.151 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16956.291 grad(E)=1.259 E(BOND)=543.447 E(ANGL)=240.493 | | E(DIHE)=2236.211 E(IMPR)=90.731 E(VDW )=1337.441 E(ELEC)=-21432.980 | | E(HARM)=0.000 E(CDIH)=4.878 E(NCS )=0.000 E(NOE )=23.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16959.030 grad(E)=0.897 E(BOND)=542.496 E(ANGL)=239.902 | | E(DIHE)=2236.201 E(IMPR)=90.440 E(VDW )=1338.244 E(ELEC)=-21434.563 | | E(HARM)=0.000 E(CDIH)=4.870 E(NCS )=0.000 E(NOE )=23.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16959.513 grad(E)=1.228 E(BOND)=542.255 E(ANGL)=239.760 | | E(DIHE)=2236.202 E(IMPR)=90.845 E(VDW )=1338.790 E(ELEC)=-21435.558 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=23.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16960.864 grad(E)=1.816 E(BOND)=540.668 E(ANGL)=238.824 | | E(DIHE)=2236.267 E(IMPR)=91.919 E(VDW )=1340.173 E(ELEC)=-21436.759 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=23.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-16961.484 grad(E)=1.076 E(BOND)=541.046 E(ANGL)=239.030 | | E(DIHE)=2236.239 E(IMPR)=90.782 E(VDW )=1339.654 E(ELEC)=-21436.329 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=23.213 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16963.470 grad(E)=0.742 E(BOND)=540.196 E(ANGL)=238.641 | | E(DIHE)=2236.158 E(IMPR)=90.396 E(VDW )=1340.388 E(ELEC)=-21437.214 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-16963.695 grad(E)=0.963 E(BOND)=540.007 E(ANGL)=238.598 | | E(DIHE)=2236.124 E(IMPR)=90.541 E(VDW )=1340.748 E(ELEC)=-21437.626 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=23.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-16965.298 grad(E)=1.192 E(BOND)=540.407 E(ANGL)=238.307 | | E(DIHE)=2236.104 E(IMPR)=90.668 E(VDW )=1341.867 E(ELEC)=-21440.395 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=22.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16965.314 grad(E)=1.082 E(BOND)=540.342 E(ANGL)=238.314 | | E(DIHE)=2236.104 E(IMPR)=90.551 E(VDW )=1341.764 E(ELEC)=-21440.148 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=22.980 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16967.259 grad(E)=0.846 E(BOND)=541.231 E(ANGL)=238.230 | | E(DIHE)=2236.180 E(IMPR)=89.992 E(VDW )=1342.892 E(ELEC)=-21443.435 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=22.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16967.341 grad(E)=1.023 E(BOND)=541.549 E(ANGL)=238.276 | | E(DIHE)=2236.202 E(IMPR)=90.081 E(VDW )=1343.187 E(ELEC)=-21444.263 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=22.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16969.634 grad(E)=0.821 E(BOND)=542.073 E(ANGL)=237.994 | | E(DIHE)=2236.227 E(IMPR)=89.567 E(VDW )=1344.409 E(ELEC)=-21447.517 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=22.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-16969.809 grad(E)=1.055 E(BOND)=542.438 E(ANGL)=238.005 | | E(DIHE)=2236.242 E(IMPR)=89.714 E(VDW )=1344.872 E(ELEC)=-21448.695 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=22.779 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-16971.255 grad(E)=1.554 E(BOND)=542.485 E(ANGL)=237.433 | | E(DIHE)=2236.422 E(IMPR)=90.073 E(VDW )=1346.769 E(ELEC)=-21452.094 | | E(HARM)=0.000 E(CDIH)=4.862 E(NCS )=0.000 E(NOE )=22.794 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-16971.554 grad(E)=1.054 E(BOND)=542.325 E(ANGL)=237.491 | | E(DIHE)=2236.365 E(IMPR)=89.530 E(VDW )=1346.197 E(ELEC)=-21451.101 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=22.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16973.207 grad(E)=0.918 E(BOND)=542.477 E(ANGL)=237.191 | | E(DIHE)=2236.426 E(IMPR)=89.165 E(VDW )=1347.682 E(ELEC)=-21453.761 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.210 grad(E)=0.880 E(BOND)=542.454 E(ANGL)=237.193 | | E(DIHE)=2236.423 E(IMPR)=89.141 E(VDW )=1347.620 E(ELEC)=-21453.653 | | E(HARM)=0.000 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=22.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16974.723 grad(E)=0.798 E(BOND)=542.821 E(ANGL)=236.901 | | E(DIHE)=2236.452 E(IMPR)=89.063 E(VDW )=1348.661 E(ELEC)=-21456.231 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=22.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16974.875 grad(E)=1.079 E(BOND)=543.102 E(ANGL)=236.857 | | E(DIHE)=2236.468 E(IMPR)=89.304 E(VDW )=1349.124 E(ELEC)=-21457.345 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=22.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16976.058 grad(E)=1.199 E(BOND)=544.085 E(ANGL)=236.687 | | E(DIHE)=2236.580 E(IMPR)=89.429 E(VDW )=1350.742 E(ELEC)=-21461.243 | | E(HARM)=0.000 E(CDIH)=4.716 E(NCS )=0.000 E(NOE )=22.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16976.167 grad(E)=0.898 E(BOND)=543.803 E(ANGL)=236.682 | | E(DIHE)=2236.553 E(IMPR)=89.142 E(VDW )=1350.370 E(ELEC)=-21460.367 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=22.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.529 grad(E)=0.629 E(BOND)=543.840 E(ANGL)=236.435 | | E(DIHE)=2236.518 E(IMPR)=88.853 E(VDW )=1351.239 E(ELEC)=-21462.092 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=22.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-16978.055 grad(E)=0.873 E(BOND)=544.201 E(ANGL)=236.356 | | E(DIHE)=2236.489 E(IMPR)=88.945 E(VDW )=1352.244 E(ELEC)=-21464.017 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=23.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-16979.335 grad(E)=1.280 E(BOND)=543.598 E(ANGL)=235.857 | | E(DIHE)=2236.212 E(IMPR)=89.286 E(VDW )=1354.072 E(ELEC)=-21466.116 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=23.112 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16979.450 grad(E)=0.976 E(BOND)=543.659 E(ANGL)=235.914 | | E(DIHE)=2236.271 E(IMPR)=88.954 E(VDW )=1353.655 E(ELEC)=-21465.650 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=23.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.077 grad(E)=0.682 E(BOND)=543.049 E(ANGL)=235.614 | | E(DIHE)=2236.201 E(IMPR)=88.444 E(VDW )=1355.164 E(ELEC)=-21467.348 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=23.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.122 grad(E)=0.793 E(BOND)=543.003 E(ANGL)=235.604 | | E(DIHE)=2236.188 E(IMPR)=88.480 E(VDW )=1355.472 E(ELEC)=-21467.684 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=23.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16982.508 grad(E)=0.716 E(BOND)=542.751 E(ANGL)=235.564 | | E(DIHE)=2236.132 E(IMPR)=88.362 E(VDW )=1356.761 E(ELEC)=-21470.011 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=23.239 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16982.601 grad(E)=0.917 E(BOND)=542.774 E(ANGL)=235.621 | | E(DIHE)=2236.118 E(IMPR)=88.491 E(VDW )=1357.202 E(ELEC)=-21470.787 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=23.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16983.257 grad(E)=1.329 E(BOND)=542.800 E(ANGL)=235.971 | | E(DIHE)=2235.951 E(IMPR)=89.036 E(VDW )=1359.139 E(ELEC)=-21474.223 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=23.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-16983.551 grad(E)=0.789 E(BOND)=542.714 E(ANGL)=235.787 | | E(DIHE)=2236.009 E(IMPR)=88.464 E(VDW )=1358.437 E(ELEC)=-21472.996 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=23.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16984.574 grad(E)=0.563 E(BOND)=542.421 E(ANGL)=235.923 | | E(DIHE)=2235.862 E(IMPR)=88.308 E(VDW )=1359.464 E(ELEC)=-21474.521 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=23.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16984.850 grad(E)=0.795 E(BOND)=542.350 E(ANGL)=236.149 | | E(DIHE)=2235.749 E(IMPR)=88.440 E(VDW )=1360.357 E(ELEC)=-21475.822 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=23.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16985.679 grad(E)=1.236 E(BOND)=542.141 E(ANGL)=236.055 | | E(DIHE)=2235.534 E(IMPR)=88.614 E(VDW )=1362.390 E(ELEC)=-21478.331 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=23.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16985.803 grad(E)=0.884 E(BOND)=542.137 E(ANGL)=236.042 | | E(DIHE)=2235.587 E(IMPR)=88.332 E(VDW )=1361.843 E(ELEC)=-21477.666 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=23.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.931 grad(E)=0.665 E(BOND)=542.159 E(ANGL)=235.662 | | E(DIHE)=2235.484 E(IMPR)=88.161 E(VDW )=1363.349 E(ELEC)=-21479.732 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=23.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16986.969 grad(E)=0.789 E(BOND)=542.212 E(ANGL)=235.609 | | E(DIHE)=2235.465 E(IMPR)=88.242 E(VDW )=1363.689 E(ELEC)=-21480.190 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=23.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16988.109 grad(E)=0.618 E(BOND)=542.743 E(ANGL)=235.410 | | E(DIHE)=2235.401 E(IMPR)=88.272 E(VDW )=1365.169 E(ELEC)=-21483.153 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=23.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16988.175 grad(E)=0.769 E(BOND)=542.973 E(ANGL)=235.395 | | E(DIHE)=2235.387 E(IMPR)=88.432 E(VDW )=1365.628 E(ELEC)=-21484.055 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=23.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-16989.123 grad(E)=0.890 E(BOND)=543.956 E(ANGL)=235.586 | | E(DIHE)=2235.432 E(IMPR)=88.779 E(VDW )=1367.611 E(ELEC)=-21488.440 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=23.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16989.152 grad(E)=0.750 E(BOND)=543.778 E(ANGL)=235.533 | | E(DIHE)=2235.424 E(IMPR)=88.624 E(VDW )=1367.314 E(ELEC)=-21487.793 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=23.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16990.252 grad(E)=0.570 E(BOND)=544.315 E(ANGL)=235.646 | | E(DIHE)=2235.354 E(IMPR)=88.749 E(VDW )=1368.999 E(ELEC)=-21491.180 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=23.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16990.289 grad(E)=0.675 E(BOND)=544.493 E(ANGL)=235.708 | | E(DIHE)=2235.344 E(IMPR)=88.872 E(VDW )=1369.377 E(ELEC)=-21491.928 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=23.367 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-16991.415 grad(E)=0.681 E(BOND)=544.375 E(ANGL)=235.470 | | E(DIHE)=2235.255 E(IMPR)=88.838 E(VDW )=1371.005 E(ELEC)=-21494.237 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=23.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-16991.474 grad(E)=0.855 E(BOND)=544.419 E(ANGL)=235.454 | | E(DIHE)=2235.233 E(IMPR)=88.945 E(VDW )=1371.481 E(ELEC)=-21494.899 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=23.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16992.114 grad(E)=1.183 E(BOND)=544.496 E(ANGL)=235.509 | | E(DIHE)=2235.140 E(IMPR)=89.139 E(VDW )=1373.605 E(ELEC)=-21497.897 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=23.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-16992.286 grad(E)=0.766 E(BOND)=544.419 E(ANGL)=235.454 | | E(DIHE)=2235.167 E(IMPR)=88.808 E(VDW )=1372.929 E(ELEC)=-21496.954 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=23.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-16993.242 grad(E)=0.531 E(BOND)=544.388 E(ANGL)=235.592 | | E(DIHE)=2235.113 E(IMPR)=88.652 E(VDW )=1374.118 E(ELEC)=-21498.917 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=23.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16993.505 grad(E)=0.733 E(BOND)=544.534 E(ANGL)=235.827 | | E(DIHE)=2235.074 E(IMPR)=88.752 E(VDW )=1375.166 E(ELEC)=-21500.612 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=23.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-16994.193 grad(E)=1.065 E(BOND)=544.827 E(ANGL)=236.100 | | E(DIHE)=2235.113 E(IMPR)=88.802 E(VDW )=1377.393 E(ELEC)=-21504.207 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=23.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16994.309 grad(E)=0.746 E(BOND)=544.691 E(ANGL)=235.989 | | E(DIHE)=2235.100 E(IMPR)=88.583 E(VDW )=1376.773 E(ELEC)=-21503.217 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=23.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.195 grad(E)=0.595 E(BOND)=544.701 E(ANGL)=235.778 | | E(DIHE)=2235.063 E(IMPR)=88.488 E(VDW )=1378.388 E(ELEC)=-21505.507 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=23.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.204 grad(E)=0.656 E(BOND)=544.725 E(ANGL)=235.769 | | E(DIHE)=2235.060 E(IMPR)=88.525 E(VDW )=1378.571 E(ELEC)=-21505.763 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=23.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16995.981 grad(E)=0.612 E(BOND)=544.515 E(ANGL)=235.325 | | E(DIHE)=2234.899 E(IMPR)=88.561 E(VDW )=1379.990 E(ELEC)=-21507.228 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=23.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16995.994 grad(E)=0.696 E(BOND)=544.506 E(ANGL)=235.274 | | E(DIHE)=2234.876 E(IMPR)=88.627 E(VDW )=1380.206 E(ELEC)=-21507.449 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=23.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16996.754 grad(E)=0.694 E(BOND)=544.277 E(ANGL)=234.810 | | E(DIHE)=2234.866 E(IMPR)=88.605 E(VDW )=1381.844 E(ELEC)=-21509.086 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=23.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16996.756 grad(E)=0.668 E(BOND)=544.279 E(ANGL)=234.823 | | E(DIHE)=2234.867 E(IMPR)=88.588 E(VDW )=1381.784 E(ELEC)=-21509.027 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=23.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16997.684 grad(E)=0.479 E(BOND)=544.261 E(ANGL)=234.651 | | E(DIHE)=2234.934 E(IMPR)=88.361 E(VDW )=1383.243 E(ELEC)=-21511.062 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=23.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16997.793 grad(E)=0.630 E(BOND)=544.357 E(ANGL)=234.632 | | E(DIHE)=2234.973 E(IMPR)=88.399 E(VDW )=1383.952 E(ELEC)=-21512.036 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=23.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16998.714 grad(E)=0.723 E(BOND)=544.843 E(ANGL)=235.169 | | E(DIHE)=2234.851 E(IMPR)=88.098 E(VDW )=1385.907 E(ELEC)=-21515.662 | | E(HARM)=0.000 E(CDIH)=4.610 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 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16998.714 grad(E)=0.727 E(BOND)=544.847 E(ANGL)=235.173 | | E(DIHE)=2234.850 E(IMPR)=88.099 E(VDW )=1385.918 E(ELEC)=-21515.682 | | E(HARM)=0.000 E(CDIH)=4.611 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16999.351 grad(E)=0.894 E(BOND)=545.409 E(ANGL)=235.459 | | E(DIHE)=2234.876 E(IMPR)=87.962 E(VDW )=1387.881 E(ELEC)=-21519.083 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=23.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-16999.418 grad(E)=0.660 E(BOND)=545.237 E(ANGL)=235.363 | | E(DIHE)=2234.868 E(IMPR)=87.853 E(VDW )=1387.415 E(ELEC)=-21518.284 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=23.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17000.175 grad(E)=0.511 E(BOND)=545.397 E(ANGL)=235.280 | | E(DIHE)=2234.886 E(IMPR)=87.807 E(VDW )=1388.646 E(ELEC)=-21520.205 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=23.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17000.267 grad(E)=0.685 E(BOND)=545.552 E(ANGL)=235.293 | | E(DIHE)=2234.897 E(IMPR)=87.917 E(VDW )=1389.257 E(ELEC)=-21521.146 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=23.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17000.720 grad(E)=1.025 E(BOND)=545.954 E(ANGL)=235.061 | | E(DIHE)=2234.911 E(IMPR)=88.427 E(VDW )=1391.159 E(ELEC)=-21524.041 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=23.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17000.846 grad(E)=0.666 E(BOND)=545.784 E(ANGL)=235.106 | | E(DIHE)=2234.905 E(IMPR)=88.074 E(VDW )=1390.550 E(ELEC)=-21523.122 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17001.587 grad(E)=0.458 E(BOND)=546.032 E(ANGL)=234.858 | | E(DIHE)=2234.915 E(IMPR)=88.093 E(VDW )=1391.824 E(ELEC)=-21525.133 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=23.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17001.678 grad(E)=0.602 E(BOND)=546.240 E(ANGL)=234.786 | | E(DIHE)=2234.922 E(IMPR)=88.224 E(VDW )=1392.460 E(ELEC)=-21526.126 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=23.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17002.357 grad(E)=0.673 E(BOND)=546.870 E(ANGL)=234.939 | | E(DIHE)=2234.801 E(IMPR)=88.231 E(VDW )=1394.080 E(ELEC)=-21529.062 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=23.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17002.357 grad(E)=0.688 E(BOND)=546.887 E(ANGL)=234.945 | | E(DIHE)=2234.798 E(IMPR)=88.241 E(VDW )=1394.117 E(ELEC)=-21529.128 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=23.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.122 grad(E)=0.546 E(BOND)=547.298 E(ANGL)=235.101 | | E(DIHE)=2234.666 E(IMPR)=88.192 E(VDW )=1395.763 E(ELEC)=-21531.893 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=23.205 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.135 grad(E)=0.618 E(BOND)=547.381 E(ANGL)=235.140 | | E(DIHE)=2234.647 E(IMPR)=88.238 E(VDW )=1396.005 E(ELEC)=-21532.296 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=23.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17003.857 grad(E)=0.545 E(BOND)=547.063 E(ANGL)=235.178 | | E(DIHE)=2234.594 E(IMPR)=88.064 E(VDW )=1397.485 E(ELEC)=-21533.999 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=23.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17003.876 grad(E)=0.638 E(BOND)=547.031 E(ANGL)=235.205 | | E(DIHE)=2234.585 E(IMPR)=88.097 E(VDW )=1397.770 E(ELEC)=-21534.322 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=23.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17004.346 grad(E)=0.841 E(BOND)=546.425 E(ANGL)=235.265 | | E(DIHE)=2234.470 E(IMPR)=88.128 E(VDW )=1399.544 E(ELEC)=-21535.988 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=23.164 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17004.419 grad(E)=0.594 E(BOND)=546.548 E(ANGL)=235.221 | | E(DIHE)=2234.500 E(IMPR)=87.996 E(VDW )=1399.065 E(ELEC)=-21535.543 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=23.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.008 grad(E)=0.464 E(BOND)=546.165 E(ANGL)=235.089 | | E(DIHE)=2234.391 E(IMPR)=88.133 E(VDW )=1400.205 E(ELEC)=-21536.818 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=23.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17005.041 grad(E)=0.576 E(BOND)=546.086 E(ANGL)=235.068 | | E(DIHE)=2234.361 E(IMPR)=88.257 E(VDW )=1400.548 E(ELEC)=-21537.197 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=23.186 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17005.662 grad(E)=0.625 E(BOND)=546.068 E(ANGL)=235.097 | | E(DIHE)=2234.344 E(IMPR)=88.487 E(VDW )=1402.007 E(ELEC)=-21539.469 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=23.224 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17005.665 grad(E)=0.672 E(BOND)=546.077 E(ANGL)=235.106 | | E(DIHE)=2234.343 E(IMPR)=88.530 E(VDW )=1402.123 E(ELEC)=-21539.648 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=23.227 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.170 grad(E)=0.680 E(BOND)=546.262 E(ANGL)=235.360 | | E(DIHE)=2234.347 E(IMPR)=88.687 E(VDW )=1403.717 E(ELEC)=-21542.322 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=23.283 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17006.189 grad(E)=0.561 E(BOND)=546.215 E(ANGL)=235.307 | | E(DIHE)=2234.345 E(IMPR)=88.594 E(VDW )=1403.459 E(ELEC)=-21541.893 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=23.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.754 grad(E)=0.393 E(BOND)=546.124 E(ANGL)=235.371 | | E(DIHE)=2234.293 E(IMPR)=88.501 E(VDW )=1404.399 E(ELEC)=-21543.263 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=23.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17006.988 grad(E)=0.541 E(BOND)=546.175 E(ANGL)=235.540 | | E(DIHE)=2234.236 E(IMPR)=88.540 E(VDW )=1405.518 E(ELEC)=-21544.871 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=23.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-17007.514 grad(E)=0.793 E(BOND)=546.002 E(ANGL)=235.459 | | E(DIHE)=2234.176 E(IMPR)=88.367 E(VDW )=1407.486 E(ELEC)=-21547.033 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=23.450 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17007.561 grad(E)=0.605 E(BOND)=546.007 E(ANGL)=235.454 | | E(DIHE)=2234.188 E(IMPR)=88.304 E(VDW )=1407.043 E(ELEC)=-21546.551 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=23.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.174 grad(E)=0.475 E(BOND)=546.074 E(ANGL)=235.312 | | E(DIHE)=2234.068 E(IMPR)=88.233 E(VDW )=1408.578 E(ELEC)=-21548.529 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17008.177 grad(E)=0.508 E(BOND)=546.090 E(ANGL)=235.309 | | E(DIHE)=2234.060 E(IMPR)=88.250 E(VDW )=1408.693 E(ELEC)=-21548.676 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=23.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17008.734 grad(E)=0.412 E(BOND)=546.518 E(ANGL)=235.323 | | E(DIHE)=2234.005 E(IMPR)=88.299 E(VDW )=1409.861 E(ELEC)=-21550.824 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=23.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17008.784 grad(E)=0.538 E(BOND)=546.741 E(ANGL)=235.363 | | E(DIHE)=2233.985 E(IMPR)=88.398 E(VDW )=1410.333 E(ELEC)=-21551.684 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=23.519 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17009.084 grad(E)=0.879 E(BOND)=547.574 E(ANGL)=235.412 | | E(DIHE)=2233.946 E(IMPR)=88.764 E(VDW )=1411.960 E(ELEC)=-21554.789 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=23.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17009.187 grad(E)=0.557 E(BOND)=547.259 E(ANGL)=235.372 | | E(DIHE)=2233.958 E(IMPR)=88.501 E(VDW )=1411.410 E(ELEC)=-21553.746 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=23.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17009.693 grad(E)=0.400 E(BOND)=547.549 E(ANGL)=235.276 | | E(DIHE)=2233.913 E(IMPR)=88.571 E(VDW )=1412.453 E(ELEC)=-21555.514 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=23.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17009.728 grad(E)=0.500 E(BOND)=547.685 E(ANGL)=235.266 | | E(DIHE)=2233.899 E(IMPR)=88.668 E(VDW )=1412.811 E(ELEC)=-21556.117 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=23.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.232 grad(E)=0.506 E(BOND)=547.442 E(ANGL)=235.009 | | E(DIHE)=2233.887 E(IMPR)=88.673 E(VDW )=1413.941 E(ELEC)=-21557.304 | | E(HARM)=0.000 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=23.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17010.246 grad(E)=0.595 E(BOND)=547.415 E(ANGL)=234.973 | | E(DIHE)=2233.886 E(IMPR)=88.721 E(VDW )=1414.161 E(ELEC)=-21557.532 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=23.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.686 grad(E)=0.639 E(BOND)=547.041 E(ANGL)=234.746 | | E(DIHE)=2233.912 E(IMPR)=88.685 E(VDW )=1415.528 E(ELEC)=-21558.816 | | E(HARM)=0.000 E(CDIH)=4.559 E(NCS )=0.000 E(NOE )=23.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17010.696 grad(E)=0.550 E(BOND)=547.078 E(ANGL)=234.768 | | E(DIHE)=2233.908 E(IMPR)=88.645 E(VDW )=1415.349 E(ELEC)=-21558.649 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=23.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17011.195 grad(E)=0.411 E(BOND)=546.938 E(ANGL)=234.734 | | E(DIHE)=2233.918 E(IMPR)=88.489 E(VDW )=1416.403 E(ELEC)=-21559.920 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=23.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17011.247 grad(E)=0.537 E(BOND)=546.921 E(ANGL)=234.750 | | E(DIHE)=2233.923 E(IMPR)=88.504 E(VDW )=1416.877 E(ELEC)=-21560.487 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=23.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17011.626 grad(E)=0.670 E(BOND)=547.136 E(ANGL)=234.813 | | E(DIHE)=2233.899 E(IMPR)=88.585 E(VDW )=1418.328 E(ELEC)=-21562.654 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=23.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17011.659 grad(E)=0.510 E(BOND)=547.068 E(ANGL)=234.786 | | E(DIHE)=2233.904 E(IMPR)=88.488 E(VDW )=1418.006 E(ELEC)=-21562.177 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=23.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17012.158 grad(E)=0.340 E(BOND)=547.223 E(ANGL)=234.718 | | E(DIHE)=2233.910 E(IMPR)=88.415 E(VDW )=1418.952 E(ELEC)=-21563.606 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=23.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.226 grad(E)=0.442 E(BOND)=547.374 E(ANGL)=234.724 | | E(DIHE)=2233.914 E(IMPR)=88.453 E(VDW )=1419.458 E(ELEC)=-21564.363 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=23.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.714 grad(E)=0.473 E(BOND)=547.170 E(ANGL)=234.274 | | E(DIHE)=2233.943 E(IMPR)=88.557 E(VDW )=1420.448 E(ELEC)=-21565.253 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=23.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17012.727 grad(E)=0.555 E(BOND)=547.154 E(ANGL)=234.203 | | E(DIHE)=2233.949 E(IMPR)=88.615 E(VDW )=1420.639 E(ELEC)=-21565.423 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=23.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.008 grad(E)=0.748 E(BOND)=547.064 E(ANGL)=233.770 | | E(DIHE)=2234.035 E(IMPR)=88.738 E(VDW )=1421.750 E(ELEC)=-21566.418 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=23.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-17013.075 grad(E)=0.491 E(BOND)=547.065 E(ANGL)=233.885 | | E(DIHE)=2234.008 E(IMPR)=88.596 E(VDW )=1421.410 E(ELEC)=-21566.116 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=23.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.450 grad(E)=0.363 E(BOND)=547.171 E(ANGL)=233.860 | | E(DIHE)=2234.031 E(IMPR)=88.474 E(VDW )=1421.973 E(ELEC)=-21566.974 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=23.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17013.529 grad(E)=0.506 E(BOND)=547.295 E(ANGL)=233.874 | | E(DIHE)=2234.049 E(IMPR)=88.488 E(VDW )=1422.383 E(ELEC)=-21567.590 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=23.560 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17013.885 grad(E)=0.610 E(BOND)=547.867 E(ANGL)=234.077 | | E(DIHE)=2233.959 E(IMPR)=88.550 E(VDW )=1423.271 E(ELEC)=-21569.516 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=23.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17013.903 grad(E)=0.496 E(BOND)=547.749 E(ANGL)=234.030 | | E(DIHE)=2233.975 E(IMPR)=88.489 E(VDW )=1423.112 E(ELEC)=-21569.175 | | E(HARM)=0.000 E(CDIH)=4.426 E(NCS )=0.000 E(NOE )=23.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.332 grad(E)=0.414 E(BOND)=548.108 E(ANGL)=233.838 | | E(DIHE)=2233.964 E(IMPR)=88.617 E(VDW )=1423.736 E(ELEC)=-21570.505 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=23.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.343 grad(E)=0.482 E(BOND)=548.191 E(ANGL)=233.814 | | E(DIHE)=2233.963 E(IMPR)=88.678 E(VDW )=1423.853 E(ELEC)=-21570.751 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=23.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17014.750 grad(E)=0.460 E(BOND)=548.348 E(ANGL)=233.519 | | E(DIHE)=2234.001 E(IMPR)=88.705 E(VDW )=1424.462 E(ELEC)=-21571.655 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17014.750 grad(E)=0.468 E(BOND)=548.353 E(ANGL)=233.515 | | E(DIHE)=2234.002 E(IMPR)=88.710 E(VDW )=1424.473 E(ELEC)=-21571.671 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.066 grad(E)=0.541 E(BOND)=548.290 E(ANGL)=233.186 | | E(DIHE)=2233.965 E(IMPR)=88.882 E(VDW )=1425.032 E(ELEC)=-21572.203 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=23.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.078 grad(E)=0.453 E(BOND)=548.288 E(ANGL)=233.229 | | E(DIHE)=2233.971 E(IMPR)=88.816 E(VDW )=1424.944 E(ELEC)=-21572.120 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=23.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17015.475 grad(E)=0.345 E(BOND)=548.207 E(ANGL)=233.135 | | E(DIHE)=2233.895 E(IMPR)=88.728 E(VDW )=1425.385 E(ELEC)=-21572.571 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=23.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17015.509 grad(E)=0.444 E(BOND)=548.213 E(ANGL)=233.120 | | E(DIHE)=2233.867 E(IMPR)=88.749 E(VDW )=1425.557 E(ELEC)=-21572.744 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=23.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.831 grad(E)=0.587 E(BOND)=548.396 E(ANGL)=233.439 | | E(DIHE)=2233.805 E(IMPR)=88.538 E(VDW )=1426.100 E(ELEC)=-21573.864 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=23.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17015.843 grad(E)=0.491 E(BOND)=548.353 E(ANGL)=233.379 | | E(DIHE)=2233.815 E(IMPR)=88.532 E(VDW )=1426.012 E(ELEC)=-21573.685 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=23.348 | | 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 643923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.226 grad(E)=0.368 E(BOND)=548.402 E(ANGL)=233.617 | | E(DIHE)=2233.824 E(IMPR)=88.340 E(VDW )=1426.395 E(ELEC)=-21574.605 | | E(HARM)=0.000 E(CDIH)=4.454 E(NCS )=0.000 E(NOE )=23.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17016.235 grad(E)=0.424 E(BOND)=548.425 E(ANGL)=233.667 | | E(DIHE)=2233.827 E(IMPR)=88.338 E(VDW )=1426.462 E(ELEC)=-21574.763 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=23.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.583 grad(E)=0.394 E(BOND)=548.172 E(ANGL)=233.754 | | E(DIHE)=2233.823 E(IMPR)=88.238 E(VDW )=1426.779 E(ELEC)=-21575.136 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=23.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17016.605 grad(E)=0.498 E(BOND)=548.114 E(ANGL)=233.796 | | E(DIHE)=2233.822 E(IMPR)=88.254 E(VDW )=1426.884 E(ELEC)=-21575.256 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=23.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17016.848 grad(E)=0.608 E(BOND)=547.745 E(ANGL)=233.765 | | E(DIHE)=2233.758 E(IMPR)=88.329 E(VDW )=1427.302 E(ELEC)=-21575.499 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=23.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17016.881 grad(E)=0.436 E(BOND)=547.823 E(ANGL)=233.763 | | E(DIHE)=2233.774 E(IMPR)=88.244 E(VDW )=1427.193 E(ELEC)=-21575.437 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=23.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.187 grad(E)=0.306 E(BOND)=547.640 E(ANGL)=233.580 | | E(DIHE)=2233.745 E(IMPR)=88.256 E(VDW )=1427.430 E(ELEC)=-21575.622 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=23.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.265 grad(E)=0.419 E(BOND)=547.540 E(ANGL)=233.459 | | E(DIHE)=2233.722 E(IMPR)=88.352 E(VDW )=1427.627 E(ELEC)=-21575.772 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=23.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-17017.592 grad(E)=0.470 E(BOND)=547.727 E(ANGL)=233.301 | | E(DIHE)=2233.783 E(IMPR)=88.362 E(VDW )=1427.929 E(ELEC)=-21576.602 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17017.594 grad(E)=0.443 E(BOND)=547.712 E(ANGL)=233.308 | | E(DIHE)=2233.780 E(IMPR)=88.350 E(VDW )=1427.911 E(ELEC)=-21576.553 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=23.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.904 grad(E)=0.446 E(BOND)=548.080 E(ANGL)=233.329 | | E(DIHE)=2233.815 E(IMPR)=88.340 E(VDW )=1428.099 E(ELEC)=-21577.540 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=23.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17017.905 grad(E)=0.422 E(BOND)=548.056 E(ANGL)=233.326 | | E(DIHE)=2233.813 E(IMPR)=88.330 E(VDW )=1428.088 E(ELEC)=-21577.487 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=23.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.227 grad(E)=0.380 E(BOND)=548.267 E(ANGL)=233.339 | | E(DIHE)=2233.779 E(IMPR)=88.240 E(VDW )=1428.228 E(ELEC)=-21578.089 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=23.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.235 grad(E)=0.439 E(BOND)=548.316 E(ANGL)=233.348 | | E(DIHE)=2233.774 E(IMPR)=88.251 E(VDW )=1428.254 E(ELEC)=-21578.195 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=23.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.497 grad(E)=0.529 E(BOND)=548.370 E(ANGL)=233.242 | | E(DIHE)=2233.695 E(IMPR)=88.205 E(VDW )=1428.381 E(ELEC)=-21578.505 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=23.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17018.509 grad(E)=0.435 E(BOND)=548.350 E(ANGL)=233.253 | | E(DIHE)=2233.708 E(IMPR)=88.176 E(VDW )=1428.359 E(ELEC)=-21578.453 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=23.682 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.846 grad(E)=0.328 E(BOND)=548.276 E(ANGL)=233.040 | | E(DIHE)=2233.658 E(IMPR)=88.152 E(VDW )=1428.430 E(ELEC)=-21578.620 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=23.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17018.869 grad(E)=0.409 E(BOND)=548.277 E(ANGL)=232.984 | | E(DIHE)=2233.641 E(IMPR)=88.188 E(VDW )=1428.456 E(ELEC)=-21578.675 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=23.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.119 grad(E)=0.584 E(BOND)=548.309 E(ANGL)=232.985 | | E(DIHE)=2233.640 E(IMPR)=88.257 E(VDW )=1428.533 E(ELEC)=-21579.169 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=23.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17019.131 grad(E)=0.479 E(BOND)=548.293 E(ANGL)=232.978 | | E(DIHE)=2233.640 E(IMPR)=88.209 E(VDW )=1428.519 E(ELEC)=-21579.084 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=23.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.424 grad(E)=0.335 E(BOND)=548.373 E(ANGL)=233.146 | | E(DIHE)=2233.667 E(IMPR)=88.099 E(VDW )=1428.549 E(ELEC)=-21579.561 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=23.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17019.429 grad(E)=0.375 E(BOND)=548.393 E(ANGL)=233.176 | | E(DIHE)=2233.672 E(IMPR)=88.103 E(VDW )=1428.554 E(ELEC)=-21579.627 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=23.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17019.677 grad(E)=0.303 E(BOND)=548.325 E(ANGL)=233.333 | | E(DIHE)=2233.665 E(IMPR)=88.022 E(VDW )=1428.502 E(ELEC)=-21579.773 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=23.826 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17019.719 grad(E)=0.424 E(BOND)=548.311 E(ANGL)=233.445 | | E(DIHE)=2233.662 E(IMPR)=88.033 E(VDW )=1428.472 E(ELEC)=-21579.861 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=23.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.210 E(NOE)= 2.210 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.446 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.970 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.220 E(NOE)= 2.413 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 3 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 3 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.620 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.170 E(NOE)= 1.438 ========== spectrum 1 restraint 28 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 3.980 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.150 E(NOE)= 1.132 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.210 E(NOE)= 2.210 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.022 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.192 E(NOE)= 1.848 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.588 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.168 E(NOE)= 1.414 ========== spectrum 1 restraint 109 ========== set-i-atoms 33 PRO HB1 set-j-atoms 34 ALA HN R= 3.477 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.446 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 248 ========== set-i-atoms 68 GLU HG2 set-j-atoms 72 LYS HG1 R= 7.216 NOE= 0.00 (- 0.00/+ 7.09) Delta= -0.126 E(NOE)= 0.799 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.340 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.058 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 732 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.356 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.970 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.220 E(NOE)= 2.413 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 12 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 12 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.189685E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.708 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.708122 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.407 1.458 -0.051 0.649 250.000 ( 33 C | 34 N ) 1.266 1.329 -0.063 0.985 250.000 ( 36 N | 36 CA ) 1.403 1.458 -0.055 0.765 250.000 ( 56 C | 57 N ) 1.259 1.329 -0.070 1.228 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185801E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 20 CE | 20 NZ | 20 HZ2 ) 114.763 109.469 5.294 0.427 50.000 ( 36 HN | 36 N | 36 CA ) 114.096 119.237 -5.141 0.403 50.000 ( 35 C | 36 N | 36 HN ) 125.198 119.249 5.949 0.539 50.000 ( 44 C | 45 N | 45 CA ) 126.862 121.654 5.208 2.065 250.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.370 120.002 -5.631 0.483 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.069 120.002 -5.933 0.536 50.000 ( 68 HN | 68 N | 68 CA ) 124.827 119.237 5.591 0.476 50.000 ( 71 HB | 71 CB | 71 CG1 ) 103.099 108.128 -5.029 0.385 50.000 ( 72 CB | 72 CG | 72 HG2 ) 103.378 108.724 -5.345 0.435 50.000 ( 81 CA | 81 CB | 81 CG ) 119.029 113.875 5.155 2.023 250.000 ( 89 N | 89 CA | 89 C ) 104.556 111.140 -6.583 3.301 250.000 ( 97 N | 97 CA | 97 C ) 104.886 111.140 -6.254 2.978 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 12 RMS deviation= 1.091 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09118 (real) X-PLOR> evaluate ($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 ( 8 CA | 8 C | 9 N | 9 CA ) 174.169 180.000 5.831 1.036 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.718 180.000 -5.282 0.850 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 169.215 180.000 10.785 3.543 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -172.092 180.000 -7.908 1.905 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -169.797 180.000 -10.203 3.171 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -172.436 180.000 -7.564 1.743 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -168.677 180.000 -11.323 3.906 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 170.080 180.000 9.920 2.997 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 169.469 180.000 10.531 3.378 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.929 180.000 -7.071 1.523 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 173.952 180.000 6.048 1.114 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.109 180.000 -5.891 1.057 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.304 180.000 5.696 0.988 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.294 180.000 -7.706 1.809 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.344 180.000 6.656 1.350 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -171.936 180.000 -8.064 1.981 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 169.921 180.000 10.079 3.094 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.809 180.000 -5.191 0.821 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -174.187 180.000 -5.813 1.029 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) 171.465 180.000 8.535 2.219 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -174.161 180.000 -5.839 1.039 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 172.093 180.000 7.907 1.904 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) -174.834 180.000 -5.166 0.813 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -174.580 180.000 -5.420 0.895 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.047 180.000 -5.953 1.080 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.617 180.000 7.383 1.660 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 173.021 180.000 6.979 1.484 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -174.125 180.000 -5.875 1.051 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.999 180.000 5.001 0.762 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -172.893 180.000 -7.107 1.538 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 30 RMS deviation= 1.618 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.61847 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 30.0000 (real) X-PLOR> X-PLOR> if ($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 4776 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4776 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 180029 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3552.124 grad(E)=2.587 E(BOND)=53.242 E(ANGL)=193.206 | | E(DIHE)=446.732 E(IMPR)=88.033 E(VDW )=-486.042 E(ELEC)=-3875.513 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=23.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4776 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_16.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4776 current= 0 HEAP: maximum use= 2446846 current use= 822672 X-PLOR: total CPU time= 881.7000 s X-PLOR: entry time at 10:24:09 28-Dec-04 X-PLOR: exit time at 10:38:51 28-Dec-04