XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:05:03 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_8.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_8.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_8.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_8.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_8.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 4054.56 COOR>REMARK E-NOE_restraints: 30.3542 COOR>REMARK E-CDIH_restraints: 2.23886 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.210873E-02 COOR>REMARK RMS-CDIH_restraints: 0.510518 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 15 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:57:04 created by user: COOR>ATOM 1 HA MET 1 2.356 1.016 -1.476 1.00 0.00 COOR>ATOM 2 CB MET 1 3.336 -0.849 -1.083 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 22.615000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -17.812000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.178000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -20.409000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.770000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -44.813000 X-PLOR>evaluate ($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= 1707(MAXA= 36000) NBOND= 1721(MAXB= 36000) NTHETA= 3074(MAXT= 36000) NGRP= 114(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= 2355(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 330(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= 1800(MAXA= 36000) NBOND= 1783(MAXB= 36000) NTHETA= 3105(MAXT= 36000) NGRP= 145(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= 2448(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 361(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= 1803(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 146(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1803(MAXA= 36000) NBOND= 1785(MAXB= 36000) NTHETA= 3106(MAXT= 36000) NGRP= 146(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1896(MAXA= 36000) NBOND= 1847(MAXB= 36000) NTHETA= 3137(MAXT= 36000) NGRP= 177(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= 2544(MAXA= 36000) NBOND= 2279(MAXB= 36000) NTHETA= 3353(MAXT= 36000) NGRP= 393(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= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2181(MAXA= 36000) NBOND= 2037(MAXB= 36000) NTHETA= 3232(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2829(MAXA= 36000) NBOND= 2469(MAXB= 36000) NTHETA= 3448(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2196(MAXA= 36000) NBOND= 2047(MAXB= 36000) NTHETA= 3237(MAXT= 36000) NGRP= 277(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= 2844(MAXA= 36000) NBOND= 2479(MAXB= 36000) NTHETA= 3453(MAXT= 36000) NGRP= 493(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= 2262(MAXA= 36000) NBOND= 2091(MAXB= 36000) NTHETA= 3259(MAXT= 36000) NGRP= 299(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= 2910(MAXA= 36000) NBOND= 2523(MAXB= 36000) NTHETA= 3475(MAXT= 36000) NGRP= 515(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2286(MAXA= 36000) NBOND= 2107(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 307(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= 2934(MAXA= 36000) NBOND= 2539(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 523(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3234(MAXA= 36000) NBOND= 2739(MAXB= 36000) NTHETA= 3583(MAXT= 36000) NGRP= 623(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(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= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(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= 3510(MAXA= 36000) NBOND= 2923(MAXB= 36000) NTHETA= 3675(MAXT= 36000) NGRP= 715(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= 2874(MAXA= 36000) NBOND= 2499(MAXB= 36000) NTHETA= 3463(MAXT= 36000) NGRP= 503(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= 3522(MAXA= 36000) NBOND= 2931(MAXB= 36000) NTHETA= 3679(MAXT= 36000) NGRP= 719(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= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(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= 3828(MAXA= 36000) NBOND= 3135(MAXB= 36000) NTHETA= 3781(MAXT= 36000) NGRP= 821(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= 3264(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 633(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= 3912(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 3809(MAXT= 36000) NGRP= 849(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= 3444(MAXA= 36000) NBOND= 2879(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 693(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= 4092(MAXA= 36000) NBOND= 3311(MAXB= 36000) NTHETA= 3869(MAXT= 36000) NGRP= 909(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= 3642(MAXA= 36000) NBOND= 3011(MAXB= 36000) NTHETA= 3719(MAXT= 36000) NGRP= 759(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4290(MAXA= 36000) NBOND= 3443(MAXB= 36000) NTHETA= 3935(MAXT= 36000) NGRP= 975(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= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 3792(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 3769(MAXT= 36000) NGRP= 809(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= 4440(MAXA= 36000) NBOND= 3543(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1025(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= 3837(MAXA= 36000) NBOND= 3141(MAXB= 36000) NTHETA= 3784(MAXT= 36000) NGRP= 824(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= 4485(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 4000(MAXT= 36000) NGRP= 1040(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= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 3906(MAXA= 36000) NBOND= 3187(MAXB= 36000) NTHETA= 3807(MAXT= 36000) NGRP= 847(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= 4554(MAXA= 36000) NBOND= 3619(MAXB= 36000) NTHETA= 4023(MAXT= 36000) NGRP= 1063(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= 4101(MAXA= 36000) NBOND= 3317(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 912(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= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(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= 4401(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 3972(MAXT= 36000) NGRP= 1012(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= 5049(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4188(MAXT= 36000) NGRP= 1228(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= 4584(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1073(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= 5232(MAXA= 36000) NBOND= 4071(MAXB= 36000) NTHETA= 4249(MAXT= 36000) NGRP= 1289(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= 4785(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 4100(MAXT= 36000) NGRP= 1140(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= 5433(MAXA= 36000) NBOND= 4205(MAXB= 36000) NTHETA= 4316(MAXT= 36000) NGRP= 1356(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 5466(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 4327(MAXT= 36000) NGRP= 1367(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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= 4818(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 4111(MAXT= 36000) NGRP= 1151(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 4818 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 3 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 1 atoms have been selected out of 4818 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4818 SELRPN: 2 atoms have been selected out of 4818 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4818 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 4818 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4818 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4818 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4818 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3141 atoms have been selected out of 4818 SELRPN: 3141 atoms have been selected out of 4818 SELRPN: 3141 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4818 SELRPN: 1677 atoms have been selected out of 4818 SELRPN: 1677 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9423 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12538 exclusions, 4287 interactions(1-4) and 8251 GB exclusions NBONDS: found 480218 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8665.474 grad(E)=18.731 E(BOND)=388.426 E(ANGL)=282.120 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1010.068 E(ELEC)=-11153.630 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8753.020 grad(E)=17.762 E(BOND)=393.405 E(ANGL)=289.414 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1002.311 E(ELEC)=-11245.693 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8867.067 grad(E)=17.454 E(BOND)=470.850 E(ANGL)=400.846 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=979.863 E(ELEC)=-11526.169 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9014.401 grad(E)=16.769 E(BOND)=580.775 E(ANGL)=333.129 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=962.355 E(ELEC)=-11698.204 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9080.423 grad(E)=16.945 E(BOND)=791.910 E(ANGL)=290.304 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=942.791 E(ELEC)=-11912.970 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9279.846 grad(E)=16.714 E(BOND)=829.522 E(ANGL)=292.774 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=948.343 E(ELEC)=-12158.029 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-9400.325 grad(E)=17.720 E(BOND)=1082.582 E(ANGL)=311.037 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=969.914 E(ELEC)=-12571.401 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9719.444 grad(E)=19.212 E(BOND)=945.717 E(ANGL)=353.329 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1021.037 E(ELEC)=-12847.070 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9719.446 grad(E)=19.226 E(BOND)=945.660 E(ANGL)=353.874 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1021.243 E(ELEC)=-12847.766 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10041.403 grad(E)=18.030 E(BOND)=922.073 E(ANGL)=356.847 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1079.668 E(ELEC)=-13207.535 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10045.220 grad(E)=17.701 E(BOND)=913.678 E(ANGL)=336.408 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1071.402 E(ELEC)=-13174.251 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10159.474 grad(E)=17.006 E(BOND)=723.925 E(ANGL)=318.439 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1061.690 E(ELEC)=-13071.071 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10163.672 grad(E)=16.707 E(BOND)=746.015 E(ANGL)=307.266 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1062.993 E(ELEC)=-13087.489 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10218.473 grad(E)=16.450 E(BOND)=674.696 E(ANGL)=293.664 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1058.861 E(ELEC)=-13053.236 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10234.467 grad(E)=16.653 E(BOND)=628.058 E(ANGL)=296.633 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1055.566 E(ELEC)=-13022.267 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10283.583 grad(E)=16.882 E(BOND)=571.570 E(ANGL)=369.415 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1040.609 E(ELEC)=-13072.721 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10286.187 grad(E)=16.652 E(BOND)=579.795 E(ANGL)=346.870 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1043.063 E(ELEC)=-13063.458 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10370.259 grad(E)=16.544 E(BOND)=537.052 E(ANGL)=341.349 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1035.444 E(ELEC)=-13091.646 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10449.023 grad(E)=17.121 E(BOND)=528.571 E(ANGL)=339.834 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1029.623 E(ELEC)=-13154.593 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10642.435 grad(E)=17.169 E(BOND)=649.753 E(ANGL)=316.045 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1006.167 E(ELEC)=-13421.943 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10649.422 grad(E)=17.488 E(BOND)=697.873 E(ANGL)=325.049 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1004.605 E(ELEC)=-13484.491 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-10604.874 grad(E)=19.005 E(BOND)=1065.179 E(ANGL)=406.380 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=982.075 E(ELEC)=-13866.051 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10740.717 grad(E)=16.486 E(BOND)=820.526 E(ANGL)=297.607 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=990.808 E(ELEC)=-13657.201 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10770.971 grad(E)=16.385 E(BOND)=777.825 E(ANGL)=296.171 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=988.168 E(ELEC)=-13640.678 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10798.718 grad(E)=16.580 E(BOND)=715.453 E(ANGL)=299.595 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=982.937 E(ELEC)=-13604.244 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480580 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10840.479 grad(E)=17.018 E(BOND)=672.681 E(ANGL)=342.680 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=989.618 E(ELEC)=-13653.002 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10844.497 grad(E)=16.685 E(BOND)=679.723 E(ANGL)=322.437 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=987.728 E(ELEC)=-13641.928 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10910.302 grad(E)=16.656 E(BOND)=651.631 E(ANGL)=332.616 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1005.039 E(ELEC)=-13707.130 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10924.581 grad(E)=16.970 E(BOND)=653.186 E(ANGL)=351.327 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1022.854 E(ELEC)=-13759.491 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10965.762 grad(E)=17.015 E(BOND)=626.215 E(ANGL)=313.487 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1042.843 E(ELEC)=-13755.851 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10977.634 grad(E)=16.497 E(BOND)=631.173 E(ANGL)=304.890 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1035.784 E(ELEC)=-13757.024 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11013.699 grad(E)=16.387 E(BOND)=643.047 E(ANGL)=301.816 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1041.336 E(ELEC)=-13807.442 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11062.282 grad(E)=16.712 E(BOND)=729.773 E(ANGL)=316.854 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1066.156 E(ELEC)=-13982.608 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11065.534 grad(E)=17.593 E(BOND)=876.997 E(ANGL)=343.373 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1117.874 E(ELEC)=-14211.321 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-11107.803 grad(E)=16.572 E(BOND)=786.648 E(ANGL)=308.083 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1089.313 E(ELEC)=-14099.389 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11162.014 grad(E)=16.430 E(BOND)=726.605 E(ANGL)=298.889 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1103.497 E(ELEC)=-14098.548 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11177.494 grad(E)=16.698 E(BOND)=692.522 E(ANGL)=302.838 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1117.244 E(ELEC)=-14097.640 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11214.534 grad(E)=16.957 E(BOND)=660.748 E(ANGL)=347.071 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1145.635 E(ELEC)=-14175.531 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11226.521 grad(E)=16.521 E(BOND)=663.334 E(ANGL)=317.351 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1135.631 E(ELEC)=-14150.380 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11265.320 grad(E)=16.394 E(BOND)=609.143 E(ANGL)=317.111 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1124.641 E(ELEC)=-14123.757 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4818 X-PLOR> vector do (refx=x) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1896 atoms have been selected out of 4818 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4818 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4818 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4818 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4818 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4818 SELRPN: 0 atoms have been selected out of 4818 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14454 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12538 exclusions, 4287 interactions(1-4) and 8251 GB exclusions NBONDS: found 480880 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 =-11265.320 grad(E)=16.394 E(BOND)=609.143 E(ANGL)=317.111 | | E(DIHE)=745.114 E(IMPR)=29.835 E(VDW )=1124.641 E(ELEC)=-14123.757 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=30.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11281.550 grad(E)=16.067 E(BOND)=595.859 E(ANGL)=316.155 | | E(DIHE)=745.062 E(IMPR)=30.048 E(VDW )=1123.235 E(ELEC)=-14124.430 | | E(HARM)=0.001 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=30.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11412.864 grad(E)=13.180 E(BOND)=489.535 E(ANGL)=308.760 | | E(DIHE)=744.587 E(IMPR)=32.061 E(VDW )=1110.734 E(ELEC)=-14130.484 | | E(HARM)=0.053 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=29.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11675.794 grad(E)=6.652 E(BOND)=307.303 E(ANGL)=301.094 | | E(DIHE)=742.468 E(IMPR)=41.419 E(VDW )=1058.421 E(ELEC)=-14157.251 | | E(HARM)=1.313 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=27.812 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11783.216 grad(E)=4.737 E(BOND)=284.410 E(ANGL)=282.720 | | E(DIHE)=741.209 E(IMPR)=44.109 E(VDW )=1021.830 E(ELEC)=-14186.384 | | E(HARM)=1.758 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=25.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11838.232 grad(E)=6.553 E(BOND)=330.857 E(ANGL)=269.491 | | E(DIHE)=739.446 E(IMPR)=46.620 E(VDW )=974.938 E(ELEC)=-14227.223 | | E(HARM)=3.087 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=22.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11984.224 grad(E)=5.694 E(BOND)=364.468 E(ANGL)=240.040 | | E(DIHE)=735.078 E(IMPR)=98.308 E(VDW )=883.083 E(ELEC)=-14332.621 | | E(HARM)=7.957 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=15.262 | | 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 480888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-11783.486 grad(E)=15.215 E(BOND)=759.178 E(ANGL)=312.727 | | E(DIHE)=727.674 E(IMPR)=113.535 E(VDW )=771.426 E(ELEC)=-14513.211 | | E(HARM)=26.205 E(CDIH)=11.468 E(NCS )=0.000 E(NOE )=7.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-11997.058 grad(E)=6.986 E(BOND)=409.071 E(ANGL)=241.782 | | E(DIHE)=733.602 E(IMPR)=100.822 E(VDW )=856.897 E(ELEC)=-14368.312 | | E(HARM)=10.562 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=13.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12165.167 grad(E)=6.876 E(BOND)=454.471 E(ANGL)=269.207 | | E(DIHE)=724.903 E(IMPR)=93.130 E(VDW )=751.233 E(ELEC)=-14499.124 | | E(HARM)=27.447 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=7.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-12170.760 grad(E)=5.814 E(BOND)=428.598 E(ANGL)=257.963 | | E(DIHE)=726.195 E(IMPR)=92.709 E(VDW )=764.847 E(ELEC)=-14479.128 | | E(HARM)=24.148 E(CDIH)=6.210 E(NCS )=0.000 E(NOE )=7.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12278.883 grad(E)=5.581 E(BOND)=392.295 E(ANGL)=274.183 | | E(DIHE)=721.680 E(IMPR)=89.274 E(VDW )=721.962 E(ELEC)=-14526.221 | | E(HARM)=37.392 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12279.861 grad(E)=5.109 E(BOND)=387.642 E(ANGL)=271.319 | | E(DIHE)=722.056 E(IMPR)=89.262 E(VDW )=725.281 E(ELEC)=-14522.182 | | E(HARM)=36.064 E(CDIH)=4.806 E(NCS )=0.000 E(NOE )=5.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12378.101 grad(E)=4.180 E(BOND)=335.558 E(ANGL)=274.769 | | E(DIHE)=719.073 E(IMPR)=89.075 E(VDW )=699.941 E(ELEC)=-14552.706 | | E(HARM)=47.812 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=5.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12383.735 grad(E)=4.992 E(BOND)=337.752 E(ANGL)=279.406 | | E(DIHE)=718.201 E(IMPR)=89.816 E(VDW )=693.056 E(ELEC)=-14561.885 | | E(HARM)=51.923 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=5.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12450.159 grad(E)=6.406 E(BOND)=321.904 E(ANGL)=273.759 | | E(DIHE)=714.692 E(IMPR)=89.120 E(VDW )=668.943 E(ELEC)=-14592.636 | | E(HARM)=67.242 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=5.225 | | 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= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-12460.062 grad(E)=4.519 E(BOND)=304.409 E(ANGL)=271.094 | | E(DIHE)=715.608 E(IMPR)=88.805 E(VDW )=674.841 E(ELEC)=-14584.537 | | E(HARM)=62.757 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=5.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-12541.467 grad(E)=3.289 E(BOND)=278.861 E(ANGL)=257.053 | | E(DIHE)=713.097 E(IMPR)=89.149 E(VDW )=656.702 E(ELEC)=-14617.679 | | E(HARM)=74.750 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=5.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12549.173 grad(E)=4.276 E(BOND)=286.323 E(ANGL)=256.786 | | E(DIHE)=712.057 E(IMPR)=89.977 E(VDW )=649.919 E(ELEC)=-14631.493 | | E(HARM)=80.460 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=5.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12625.697 grad(E)=4.268 E(BOND)=296.604 E(ANGL)=239.886 | | E(DIHE)=710.910 E(IMPR)=88.398 E(VDW )=634.838 E(ELEC)=-14700.004 | | E(HARM)=95.868 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=6.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12625.781 grad(E)=4.128 E(BOND)=294.464 E(ANGL)=239.893 | | E(DIHE)=710.943 E(IMPR)=88.398 E(VDW )=635.255 E(ELEC)=-14697.801 | | E(HARM)=95.312 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-12695.445 grad(E)=3.658 E(BOND)=317.417 E(ANGL)=225.157 | | E(DIHE)=709.899 E(IMPR)=87.370 E(VDW )=624.048 E(ELEC)=-14779.821 | | E(HARM)=111.456 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=7.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12695.478 grad(E)=3.575 E(BOND)=315.845 E(ANGL)=225.151 | | E(DIHE)=709.918 E(IMPR)=87.365 E(VDW )=624.244 E(ELEC)=-14778.063 | | E(HARM)=111.071 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=6.985 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12748.073 grad(E)=3.562 E(BOND)=334.829 E(ANGL)=214.052 | | E(DIHE)=708.796 E(IMPR)=87.154 E(VDW )=619.595 E(ELEC)=-14848.807 | | E(HARM)=126.438 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=7.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12748.073 grad(E)=3.563 E(BOND)=334.844 E(ANGL)=214.052 | | E(DIHE)=708.796 E(IMPR)=87.154 E(VDW )=619.594 E(ELEC)=-14848.825 | | E(HARM)=126.442 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=7.605 | | 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 480826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-12797.555 grad(E)=3.505 E(BOND)=341.703 E(ANGL)=210.643 | | E(DIHE)=708.030 E(IMPR)=88.425 E(VDW )=615.583 E(ELEC)=-14920.812 | | E(HARM)=148.702 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=8.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12797.623 grad(E)=3.388 E(BOND)=340.091 E(ANGL)=210.435 | | E(DIHE)=708.055 E(IMPR)=88.359 E(VDW )=615.678 E(ELEC)=-14918.230 | | E(HARM)=147.844 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=8.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12851.473 grad(E)=2.876 E(BOND)=330.327 E(ANGL)=207.553 | | E(DIHE)=706.453 E(IMPR)=88.794 E(VDW )=607.328 E(ELEC)=-14969.894 | | E(HARM)=168.187 E(CDIH)=1.532 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-12853.448 grad(E)=3.434 E(BOND)=335.534 E(ANGL)=208.935 | | E(DIHE)=706.110 E(IMPR)=89.020 E(VDW )=605.716 E(ELEC)=-14981.848 | | E(HARM)=173.265 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=8.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-12907.371 grad(E)=3.546 E(BOND)=323.920 E(ANGL)=218.582 | | E(DIHE)=704.215 E(IMPR)=89.364 E(VDW )=600.053 E(ELEC)=-15053.440 | | E(HARM)=199.856 E(CDIH)=1.683 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12907.441 grad(E)=3.421 E(BOND)=322.979 E(ANGL)=217.838 | | E(DIHE)=704.275 E(IMPR)=89.326 E(VDW )=600.194 E(ELEC)=-15050.961 | | E(HARM)=198.868 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=8.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12945.115 grad(E)=3.901 E(BOND)=306.633 E(ANGL)=233.834 | | E(DIHE)=702.204 E(IMPR)=91.348 E(VDW )=599.201 E(ELEC)=-15117.931 | | E(HARM)=229.459 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=8.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12948.075 grad(E)=3.015 E(BOND)=301.878 E(ANGL)=228.573 | | E(DIHE)=702.620 E(IMPR)=90.801 E(VDW )=599.140 E(ELEC)=-15103.684 | | E(HARM)=222.591 E(CDIH)=1.501 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-12984.234 grad(E)=2.562 E(BOND)=292.859 E(ANGL)=233.747 | | E(DIHE)=700.605 E(IMPR)=92.088 E(VDW )=597.497 E(ELEC)=-15154.214 | | E(HARM)=243.330 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=8.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-12985.209 grad(E)=2.978 E(BOND)=295.528 E(ANGL)=235.821 | | E(DIHE)=700.227 E(IMPR)=92.400 E(VDW )=597.359 E(ELEC)=-15163.989 | | E(HARM)=247.555 E(CDIH)=1.289 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13023.143 grad(E)=3.103 E(BOND)=310.408 E(ANGL)=241.901 | | E(DIHE)=697.908 E(IMPR)=93.173 E(VDW )=597.740 E(ELEC)=-15246.235 | | E(HARM)=272.357 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=8.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13023.159 grad(E)=3.166 E(BOND)=311.276 E(ANGL)=242.169 | | E(DIHE)=697.862 E(IMPR)=93.197 E(VDW )=597.769 E(ELEC)=-15247.943 | | E(HARM)=272.900 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=8.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13062.510 grad(E)=2.749 E(BOND)=330.652 E(ANGL)=249.379 | | E(DIHE)=695.590 E(IMPR)=93.752 E(VDW )=599.114 E(ELEC)=-15342.366 | | E(HARM)=301.408 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=9.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13062.538 grad(E)=2.819 E(BOND)=331.917 E(ANGL)=249.781 | | E(DIHE)=695.531 E(IMPR)=93.779 E(VDW )=599.184 E(ELEC)=-15344.948 | | E(HARM)=302.230 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=9.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13091.150 grad(E)=2.729 E(BOND)=339.715 E(ANGL)=253.621 | | E(DIHE)=693.429 E(IMPR)=94.407 E(VDW )=599.799 E(ELEC)=-15410.033 | | E(HARM)=327.608 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=9.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14454 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13418.758 grad(E)=2.711 E(BOND)=339.715 E(ANGL)=253.621 | | E(DIHE)=693.429 E(IMPR)=94.407 E(VDW )=599.799 E(ELEC)=-15410.033 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=9.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13427.185 grad(E)=1.959 E(BOND)=332.581 E(ANGL)=252.352 | | E(DIHE)=693.400 E(IMPR)=94.363 E(VDW )=599.803 E(ELEC)=-15409.956 | | E(HARM)=0.006 E(CDIH)=0.853 E(NCS )=0.000 E(NOE )=9.414 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13434.644 grad(E)=1.972 E(BOND)=326.622 E(ANGL)=250.684 | | E(DIHE)=693.341 E(IMPR)=94.280 E(VDW )=599.833 E(ELEC)=-15409.788 | | E(HARM)=0.061 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=9.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13448.064 grad(E)=1.512 E(BOND)=315.796 E(ANGL)=246.403 | | E(DIHE)=693.289 E(IMPR)=93.992 E(VDW )=599.706 E(ELEC)=-15407.356 | | E(HARM)=0.137 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=9.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13455.501 grad(E)=2.348 E(BOND)=309.296 E(ANGL)=242.243 | | E(DIHE)=693.221 E(IMPR)=93.653 E(VDW )=599.602 E(ELEC)=-15403.764 | | E(HARM)=0.386 E(CDIH)=0.998 E(NCS )=0.000 E(NOE )=8.863 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13478.328 grad(E)=2.182 E(BOND)=295.980 E(ANGL)=233.549 | | E(DIHE)=693.304 E(IMPR)=93.047 E(VDW )=599.910 E(ELEC)=-15405.633 | | E(HARM)=1.221 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=8.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13478.537 grad(E)=2.400 E(BOND)=296.090 E(ANGL)=233.176 | | E(DIHE)=693.316 E(IMPR)=93.011 E(VDW )=599.966 E(ELEC)=-15405.833 | | E(HARM)=1.346 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=8.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13505.306 grad(E)=2.226 E(BOND)=297.330 E(ANGL)=231.532 | | E(DIHE)=693.234 E(IMPR)=92.516 E(VDW )=600.992 E(ELEC)=-15434.012 | | E(HARM)=3.060 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=8.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13506.020 grad(E)=2.612 E(BOND)=300.558 E(ANGL)=232.317 | | E(DIHE)=693.224 E(IMPR)=92.485 E(VDW )=601.261 E(ELEC)=-15439.433 | | E(HARM)=3.498 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=8.311 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13537.315 grad(E)=2.470 E(BOND)=315.951 E(ANGL)=230.797 | | E(DIHE)=692.541 E(IMPR)=92.244 E(VDW )=603.165 E(ELEC)=-15488.739 | | E(HARM)=6.912 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=8.165 | | 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= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13537.910 grad(E)=2.828 E(BOND)=321.553 E(ANGL)=231.403 | | E(DIHE)=692.437 E(IMPR)=92.261 E(VDW )=603.553 E(ELEC)=-15496.563 | | E(HARM)=7.590 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=8.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13571.965 grad(E)=2.749 E(BOND)=338.184 E(ANGL)=227.645 | | E(DIHE)=691.534 E(IMPR)=92.945 E(VDW )=610.951 E(ELEC)=-15556.134 | | E(HARM)=13.502 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=8.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13572.125 grad(E)=2.942 E(BOND)=341.219 E(ANGL)=227.727 | | E(DIHE)=691.470 E(IMPR)=93.018 E(VDW )=611.543 E(ELEC)=-15560.532 | | E(HARM)=14.023 E(CDIH)=1.159 E(NCS )=0.000 E(NOE )=8.249 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13613.509 grad(E)=2.439 E(BOND)=352.305 E(ANGL)=226.193 | | E(DIHE)=690.196 E(IMPR)=93.414 E(VDW )=622.337 E(ELEC)=-15629.922 | | E(HARM)=22.735 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=8.361 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13615.511 grad(E)=2.995 E(BOND)=362.101 E(ANGL)=227.527 | | E(DIHE)=689.859 E(IMPR)=93.595 E(VDW )=625.556 E(ELEC)=-15649.099 | | E(HARM)=25.604 E(CDIH)=0.923 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13650.286 grad(E)=3.482 E(BOND)=365.020 E(ANGL)=232.910 | | E(DIHE)=687.374 E(IMPR)=94.155 E(VDW )=638.056 E(ELEC)=-15717.971 | | E(HARM)=40.843 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=8.537 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13651.772 grad(E)=2.849 E(BOND)=359.137 E(ANGL)=230.614 | | E(DIHE)=687.778 E(IMPR)=94.010 E(VDW )=635.766 E(ELEC)=-15706.297 | | E(HARM)=37.958 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=8.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13686.717 grad(E)=2.606 E(BOND)=341.871 E(ANGL)=235.134 | | E(DIHE)=686.404 E(IMPR)=94.375 E(VDW )=644.729 E(ELEC)=-15750.047 | | E(HARM)=51.247 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=8.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13686.872 grad(E)=2.785 E(BOND)=342.333 E(ANGL)=235.906 | | E(DIHE)=686.311 E(IMPR)=94.426 E(VDW )=645.423 E(ELEC)=-15753.187 | | E(HARM)=52.294 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=8.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13717.246 grad(E)=2.940 E(BOND)=323.036 E(ANGL)=247.638 | | E(DIHE)=684.573 E(IMPR)=95.136 E(VDW )=655.205 E(ELEC)=-15801.004 | | E(HARM)=68.356 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=8.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-13717.520 grad(E)=2.676 E(BOND)=322.563 E(ANGL)=246.072 | | E(DIHE)=684.719 E(IMPR)=95.045 E(VDW )=654.293 E(ELEC)=-15796.836 | | E(HARM)=66.851 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=8.642 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13748.508 grad(E)=2.374 E(BOND)=306.153 E(ANGL)=248.232 | | E(DIHE)=683.139 E(IMPR)=95.985 E(VDW )=663.741 E(ELEC)=-15836.646 | | E(HARM)=81.648 E(CDIH)=0.685 E(NCS )=0.000 E(NOE )=8.555 | | 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= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-13748.794 grad(E)=2.608 E(BOND)=306.596 E(ANGL)=249.019 | | E(DIHE)=682.977 E(IMPR)=96.131 E(VDW )=664.817 E(ELEC)=-15840.899 | | E(HARM)=83.340 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=8.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13777.814 grad(E)=2.634 E(BOND)=309.697 E(ANGL)=249.528 | | E(DIHE)=681.558 E(IMPR)=97.178 E(VDW )=676.617 E(ELEC)=-15901.679 | | E(HARM)=100.126 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=8.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13777.821 grad(E)=2.595 E(BOND)=309.327 E(ANGL)=249.438 | | E(DIHE)=681.579 E(IMPR)=97.156 E(VDW )=676.430 E(ELEC)=-15900.767 | | E(HARM)=99.858 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=8.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13807.188 grad(E)=2.646 E(BOND)=330.978 E(ANGL)=247.989 | | E(DIHE)=679.978 E(IMPR)=98.436 E(VDW )=686.172 E(ELEC)=-15976.869 | | E(HARM)=116.817 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=8.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13807.218 grad(E)=2.729 E(BOND)=332.397 E(ANGL)=248.119 | | E(DIHE)=679.925 E(IMPR)=98.490 E(VDW )=686.518 E(ELEC)=-15979.407 | | E(HARM)=117.416 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=8.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13836.069 grad(E)=2.617 E(BOND)=358.645 E(ANGL)=245.588 | | E(DIHE)=678.323 E(IMPR)=99.245 E(VDW )=694.529 E(ELEC)=-16057.432 | | E(HARM)=135.113 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=8.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13836.079 grad(E)=2.572 E(BOND)=357.760 E(ANGL)=245.524 | | E(DIHE)=678.352 E(IMPR)=99.225 E(VDW )=694.367 E(ELEC)=-16055.971 | | E(HARM)=134.764 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=8.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13862.061 grad(E)=2.502 E(BOND)=372.951 E(ANGL)=242.373 | | E(DIHE)=677.140 E(IMPR)=99.336 E(VDW )=700.334 E(ELEC)=-16113.341 | | E(HARM)=148.884 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=8.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13862.111 grad(E)=2.605 E(BOND)=374.526 E(ANGL)=242.413 | | E(DIHE)=677.086 E(IMPR)=99.353 E(VDW )=700.628 E(ELEC)=-16115.969 | | E(HARM)=149.563 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=8.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13891.101 grad(E)=2.413 E(BOND)=368.782 E(ANGL)=243.069 | | E(DIHE)=675.652 E(IMPR)=98.711 E(VDW )=706.917 E(ELEC)=-16158.951 | | E(HARM)=164.039 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=9.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13891.461 grad(E)=2.669 E(BOND)=370.479 E(ANGL)=243.735 | | E(DIHE)=675.477 E(IMPR)=98.683 E(VDW )=707.783 E(ELEC)=-16164.344 | | E(HARM)=165.967 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=9.395 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13912.679 grad(E)=2.860 E(BOND)=347.048 E(ANGL)=249.848 | | E(DIHE)=673.616 E(IMPR)=98.158 E(VDW )=715.278 E(ELEC)=-16189.787 | | E(HARM)=182.314 E(CDIH)=0.713 E(NCS )=0.000 E(NOE )=10.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13914.447 grad(E)=2.233 E(BOND)=347.426 E(ANGL)=247.350 | | E(DIHE)=674.013 E(IMPR)=98.178 E(VDW )=713.498 E(ELEC)=-16184.237 | | E(HARM)=178.568 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=9.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13930.918 grad(E)=2.004 E(BOND)=330.852 E(ANGL)=249.081 | | E(DIHE)=673.064 E(IMPR)=98.105 E(VDW )=717.044 E(ELEC)=-16195.366 | | E(HARM)=185.689 E(CDIH)=0.660 E(NCS )=0.000 E(NOE )=9.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13931.098 grad(E)=2.178 E(BOND)=330.267 E(ANGL)=249.564 | | E(DIHE)=672.956 E(IMPR)=98.116 E(VDW )=717.492 E(ELEC)=-16196.659 | | E(HARM)=186.558 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=9.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13950.225 grad(E)=1.976 E(BOND)=322.942 E(ANGL)=251.676 | | E(DIHE)=671.988 E(IMPR)=98.041 E(VDW )=717.596 E(ELEC)=-16215.525 | | E(HARM)=192.823 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=9.682 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13951.242 grad(E)=2.368 E(BOND)=323.984 E(ANGL)=253.264 | | E(DIHE)=671.714 E(IMPR)=98.079 E(VDW )=717.764 E(ELEC)=-16221.008 | | E(HARM)=194.784 E(CDIH)=0.562 E(NCS )=0.000 E(NOE )=9.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13969.552 grad(E)=2.202 E(BOND)=328.486 E(ANGL)=258.365 | | E(DIHE)=669.969 E(IMPR)=98.962 E(VDW )=714.166 E(ELEC)=-16251.688 | | E(HARM)=202.057 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=9.346 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4818 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4818 atoms have been selected out of 4818 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1896 atoms have been selected out of 4818 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82636 -0.08275 -27.36847 velocity [A/ps] : 0.00747 -0.01298 -0.00990 ang. mom. [amu A/ps] : -14535.41748 39943.02067 59906.67249 kin. ener. [Kcal/mol] : 0.09275 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82636 -0.08275 -27.36847 velocity [A/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)=-12744.759 E(kin)=1426.851 temperature=99.353 | | Etotal =-14171.610 grad(E)=2.308 E(BOND)=328.486 E(ANGL)=258.365 | | E(DIHE)=669.969 E(IMPR)=98.962 E(VDW )=714.166 E(ELEC)=-16251.688 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=9.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11435.448 E(kin)=1279.451 temperature=89.089 | | Etotal =-12714.899 grad(E)=16.015 E(BOND)=758.727 E(ANGL)=552.945 | | E(DIHE)=661.173 E(IMPR)=117.517 E(VDW )=679.265 E(ELEC)=-15972.463 | | E(HARM)=470.434 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=13.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11929.006 E(kin)=1224.709 temperature=85.278 | | Etotal =-13153.715 grad(E)=13.264 E(BOND)=609.004 E(ANGL)=460.960 | | E(DIHE)=666.928 E(IMPR)=107.044 E(VDW )=719.687 E(ELEC)=-16092.481 | | E(HARM)=361.564 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=11.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=416.068 E(kin)=143.014 temperature=9.958 | | Etotal =340.018 grad(E)=2.252 E(BOND)=80.017 E(ANGL)=70.188 | | E(DIHE)=3.397 E(IMPR)=6.496 E(VDW )=25.491 E(ELEC)=95.895 | | E(HARM)=160.871 E(CDIH)=0.623 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 | ------------------------------------------------------------------------------- NBONDS: found 482381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11587.373 E(kin)=1438.700 temperature=100.178 | | Etotal =-13026.073 grad(E)=15.423 E(BOND)=617.005 E(ANGL)=536.427 | | E(DIHE)=650.174 E(IMPR)=115.300 E(VDW )=787.083 E(ELEC)=-16182.438 | | E(HARM)=435.496 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=11.823 | | 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)=-11486.912 E(kin)=1467.128 temperature=102.157 | | Etotal =-12954.040 grad(E)=14.499 E(BOND)=649.536 E(ANGL)=519.437 | | E(DIHE)=653.668 E(IMPR)=116.325 E(VDW )=736.197 E(ELEC)=-16124.669 | | E(HARM)=479.543 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=12.944 | | 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)=53.570 E(kin)=98.917 temperature=6.888 | | Etotal =111.645 grad(E)=1.491 E(BOND)=70.440 E(ANGL)=49.300 | | E(DIHE)=4.693 E(IMPR)=1.562 E(VDW )=28.414 E(ELEC)=71.034 | | E(HARM)=27.574 E(CDIH)=0.848 E(NCS )=0.000 E(NOE )=1.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11707.959 E(kin)=1345.918 temperature=93.718 | | Etotal =-13053.877 grad(E)=13.882 E(BOND)=629.270 E(ANGL)=490.198 | | E(DIHE)=660.298 E(IMPR)=111.685 E(VDW )=727.942 E(ELEC)=-16108.575 | | E(HARM)=420.554 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=12.072 | | 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 100 steps ----------------------- | E(kin)+E(total)=369.937 E(kin)=172.657 temperature=12.022 | | Etotal =272.040 grad(E)=2.007 E(BOND)=78.058 E(ANGL)=67.330 | | E(DIHE)=7.793 E(IMPR)=6.622 E(VDW )=28.226 E(ELEC)=85.906 | | E(HARM)=129.614 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=1.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11599.559 E(kin)=1486.147 temperature=103.482 | | Etotal =-13085.706 grad(E)=13.424 E(BOND)=609.497 E(ANGL)=456.095 | | E(DIHE)=659.607 E(IMPR)=118.868 E(VDW )=699.704 E(ELEC)=-16079.468 | | E(HARM)=435.319 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=12.728 | | 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)=-11598.674 E(kin)=1439.556 temperature=100.238 | | Etotal =-13038.230 grad(E)=14.112 E(BOND)=635.370 E(ANGL)=498.945 | | E(DIHE)=651.275 E(IMPR)=113.077 E(VDW )=744.766 E(ELEC)=-16130.519 | | E(HARM)=433.438 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=12.311 | | 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)=13.191 E(kin)=80.468 temperature=5.603 | | Etotal =77.155 grad(E)=1.216 E(BOND)=65.796 E(ANGL)=35.703 | | E(DIHE)=3.328 E(IMPR)=2.927 E(VDW )=30.561 E(ELEC)=34.276 | | E(HARM)=2.966 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=1.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11671.531 E(kin)=1377.131 temperature=95.891 | | Etotal =-13048.662 grad(E)=13.958 E(BOND)=631.303 E(ANGL)=493.114 | | E(DIHE)=657.290 E(IMPR)=112.149 E(VDW )=733.550 E(ELEC)=-16115.890 | | E(HARM)=424.848 E(CDIH)=2.822 E(NCS )=0.000 E(NOE )=12.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.509 E(kin)=154.856 temperature=10.783 | | Etotal =226.663 grad(E)=1.786 E(BOND)=74.252 E(ANGL)=58.856 | | E(DIHE)=7.892 E(IMPR)=5.703 E(VDW )=30.089 E(ELEC)=73.611 | | E(HARM)=106.017 E(CDIH)=0.779 E(NCS )=0.000 E(NOE )=1.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11660.949 E(kin)=1388.009 temperature=96.648 | | Etotal =-13048.958 grad(E)=14.414 E(BOND)=627.244 E(ANGL)=496.280 | | E(DIHE)=667.689 E(IMPR)=114.486 E(VDW )=742.904 E(ELEC)=-16133.796 | | E(HARM)=422.603 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=12.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11619.474 E(kin)=1445.602 temperature=100.659 | | Etotal =-13065.076 grad(E)=14.076 E(BOND)=619.477 E(ANGL)=503.886 | | E(DIHE)=664.457 E(IMPR)=117.882 E(VDW )=739.717 E(ELEC)=-16162.834 | | E(HARM)=436.754 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=12.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.591 E(kin)=57.720 temperature=4.019 | | Etotal =57.620 grad(E)=0.739 E(BOND)=50.378 E(ANGL)=22.911 | | E(DIHE)=3.797 E(IMPR)=2.256 E(VDW )=17.917 E(ELEC)=41.804 | | E(HARM)=10.045 E(CDIH)=0.739 E(NCS )=0.000 E(NOE )=0.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11658.517 E(kin)=1394.249 temperature=97.083 | | Etotal =-13052.765 grad(E)=13.988 E(BOND)=628.347 E(ANGL)=495.807 | | E(DIHE)=659.082 E(IMPR)=113.582 E(VDW )=735.092 E(ELEC)=-16127.626 | | E(HARM)=427.825 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=12.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.529 E(kin)=140.347 temperature=9.773 | | Etotal =198.526 grad(E)=1.591 E(BOND)=69.251 E(ANGL)=52.451 | | E(DIHE)=7.742 E(IMPR)=5.642 E(VDW )=27.684 E(ELEC)=70.100 | | E(HARM)=92.095 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.364 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82381 -0.08126 -27.37131 velocity [A/ps] : -0.02680 0.04538 0.00796 ang. mom. [amu A/ps] : 16815.92942 -52569.73981 -40016.97503 kin. ener. [Kcal/mol] : 0.81775 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: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1896 atoms have been selected out of 4818 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82381 -0.08126 -27.37131 velocity [A/ps] : 0.03252 0.00296 0.02453 ang. mom. [amu A/ps] : 115004.90957 171114.19131 53287.65030 kin. ener. [Kcal/mol] : 0.48021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82381 -0.08126 -27.37131 velocity [A/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)=-10619.113 E(kin)=2852.448 temperature=198.619 | | Etotal =-13471.561 grad(E)=14.119 E(BOND)=627.244 E(ANGL)=496.280 | | E(DIHE)=667.689 E(IMPR)=114.486 E(VDW )=742.904 E(ELEC)=-16133.796 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=12.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8672.838 E(kin)=2728.850 temperature=190.012 | | Etotal =-11401.689 grad(E)=23.509 E(BOND)=1253.647 E(ANGL)=851.916 | | E(DIHE)=660.975 E(IMPR)=134.567 E(VDW )=669.634 E(ELEC)=-15851.224 | | E(HARM)=855.884 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=15.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9426.281 E(kin)=2555.961 temperature=177.974 | | Etotal =-11982.242 grad(E)=21.242 E(BOND)=1039.129 E(ANGL)=781.604 | | E(DIHE)=664.464 E(IMPR)=122.979 E(VDW )=765.705 E(ELEC)=-16044.372 | | E(HARM)=668.303 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=15.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=630.802 E(kin)=184.974 temperature=12.880 | | Etotal =521.018 grad(E)=1.921 E(BOND)=105.768 E(ANGL)=94.372 | | E(DIHE)=2.053 E(IMPR)=6.134 E(VDW )=59.021 E(ELEC)=133.308 | | E(HARM)=293.740 E(CDIH)=1.448 E(NCS )=0.000 E(NOE )=2.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8737.270 E(kin)=2848.630 temperature=198.353 | | Etotal =-11585.899 grad(E)=23.801 E(BOND)=1121.970 E(ANGL)=893.741 | | E(DIHE)=649.561 E(IMPR)=135.102 E(VDW )=803.998 E(ELEC)=-15986.026 | | E(HARM)=773.900 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=16.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8674.407 E(kin)=2887.130 temperature=201.034 | | Etotal =-11561.537 grad(E)=22.826 E(BOND)=1139.753 E(ANGL)=858.730 | | E(DIHE)=652.062 E(IMPR)=133.600 E(VDW )=737.779 E(ELEC)=-15914.667 | | E(HARM)=808.422 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=17.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.130 E(kin)=90.726 temperature=6.317 | | Etotal =96.184 grad(E)=1.069 E(BOND)=75.381 E(ANGL)=54.984 | | E(DIHE)=3.484 E(IMPR)=1.818 E(VDW )=34.326 E(ELEC)=72.676 | | E(HARM)=21.355 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=0.815 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9050.344 E(kin)=2721.545 temperature=189.504 | | Etotal =-11771.890 grad(E)=22.034 E(BOND)=1089.441 E(ANGL)=820.167 | | E(DIHE)=658.263 E(IMPR)=128.290 E(VDW )=751.742 E(ELEC)=-15979.520 | | E(HARM)=738.363 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=16.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=583.728 E(kin)=220.549 temperature=15.357 | | Etotal =429.655 grad(E)=1.745 E(BOND)=104.718 E(ANGL)=86.323 | | E(DIHE)=6.829 E(IMPR)=6.976 E(VDW )=50.258 E(ELEC)=125.428 | | E(HARM)=219.723 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=1.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8715.848 E(kin)=2901.838 temperature=202.058 | | Etotal =-11617.686 grad(E)=22.415 E(BOND)=1033.382 E(ANGL)=845.562 | | E(DIHE)=668.197 E(IMPR)=128.655 E(VDW )=718.458 E(ELEC)=-15831.139 | | E(HARM)=794.514 E(CDIH)=3.192 E(NCS )=0.000 E(NOE )=21.494 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8743.903 E(kin)=2869.026 temperature=199.773 | | Etotal =-11612.929 grad(E)=22.645 E(BOND)=1119.748 E(ANGL)=846.025 | | E(DIHE)=656.265 E(IMPR)=125.311 E(VDW )=789.312 E(ELEC)=-15935.034 | | E(HARM)=763.807 E(CDIH)=4.194 E(NCS )=0.000 E(NOE )=17.443 | | 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)=14.769 E(kin)=70.433 temperature=4.904 | | Etotal =71.215 grad(E)=0.876 E(BOND)=69.453 E(ANGL)=42.996 | | E(DIHE)=6.262 E(IMPR)=4.226 E(VDW )=38.838 E(ELEC)=56.224 | | E(HARM)=17.487 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=1.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8948.197 E(kin)=2770.706 temperature=192.927 | | Etotal =-11718.903 grad(E)=22.238 E(BOND)=1099.543 E(ANGL)=828.786 | | E(DIHE)=657.597 E(IMPR)=127.297 E(VDW )=764.265 E(ELEC)=-15964.691 | | E(HARM)=746.844 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=16.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=498.096 E(kin)=197.268 temperature=13.736 | | Etotal =361.075 grad(E)=1.539 E(BOND)=95.512 E(ANGL)=75.714 | | E(DIHE)=6.711 E(IMPR)=6.353 E(VDW )=50.004 E(ELEC)=109.461 | | E(HARM)=180.087 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8817.813 E(kin)=2950.096 temperature=205.418 | | Etotal =-11767.909 grad(E)=21.821 E(BOND)=1091.437 E(ANGL)=792.373 | | E(DIHE)=670.368 E(IMPR)=125.943 E(VDW )=761.223 E(ELEC)=-15967.026 | | E(HARM)=736.125 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=18.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8756.292 E(kin)=2890.958 temperature=201.300 | | Etotal =-11647.250 grad(E)=22.614 E(BOND)=1117.880 E(ANGL)=835.845 | | E(DIHE)=669.304 E(IMPR)=126.182 E(VDW )=739.724 E(ELEC)=-15945.101 | | E(HARM)=786.222 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=18.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.186 E(kin)=44.099 temperature=3.071 | | Etotal =53.981 grad(E)=0.561 E(BOND)=60.470 E(ANGL)=34.193 | | E(DIHE)=2.503 E(IMPR)=3.576 E(VDW )=19.407 E(ELEC)=52.970 | | E(HARM)=15.400 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=3.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8900.221 E(kin)=2800.769 temperature=195.020 | | Etotal =-11700.990 grad(E)=22.332 E(BOND)=1104.127 E(ANGL)=830.551 | | E(DIHE)=660.524 E(IMPR)=127.018 E(VDW )=758.130 E(ELEC)=-15959.794 | | E(HARM)=756.689 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=17.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=439.461 E(kin)=179.955 temperature=12.530 | | Etotal =315.392 grad(E)=1.372 E(BOND)=88.426 E(ANGL)=67.831 | | E(DIHE)=7.813 E(IMPR)=5.806 E(VDW )=45.633 E(ELEC)=98.791 | | E(HARM)=157.078 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=2.603 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82612 -0.08337 -27.37128 velocity [A/ps] : 0.03402 -0.02126 0.00955 ang. mom. [amu A/ps] :-111205.88989 -33813.41227-138613.31839 kin. ener. [Kcal/mol] : 0.48952 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: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1896 atoms have been selected out of 4818 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82612 -0.08337 -27.37128 velocity [A/ps] : -0.01561 0.01486 -0.02094 ang. mom. [amu A/ps] : 145122.30638 241399.53911 26714.47609 kin. ener. [Kcal/mol] : 0.25997 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82612 -0.08337 -27.37128 velocity [A/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)=-8095.054 E(kin)=4408.980 temperature=307.001 | | Etotal =-12504.034 grad(E)=21.452 E(BOND)=1091.437 E(ANGL)=792.373 | | E(DIHE)=670.368 E(IMPR)=125.943 E(VDW )=761.223 E(ELEC)=-15967.026 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=18.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5743.696 E(kin)=4157.594 temperature=289.497 | | Etotal =-9901.290 grad(E)=29.700 E(BOND)=1701.495 E(ANGL)=1204.373 | | E(DIHE)=676.918 E(IMPR)=149.971 E(VDW )=647.884 E(ELEC)=-15493.624 | | E(HARM)=1174.326 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=30.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6722.471 E(kin)=3922.725 temperature=273.143 | | Etotal =-10645.195 grad(E)=27.390 E(BOND)=1494.697 E(ANGL)=1078.790 | | E(DIHE)=671.644 E(IMPR)=134.278 E(VDW )=756.359 E(ELEC)=-15765.088 | | E(HARM)=953.553 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=23.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=794.865 E(kin)=212.259 temperature=14.780 | | Etotal =697.641 grad(E)=1.778 E(BOND)=122.387 E(ANGL)=103.461 | | E(DIHE)=3.214 E(IMPR)=8.437 E(VDW )=68.766 E(ELEC)=181.464 | | E(HARM)=406.296 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=3.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5821.357 E(kin)=4276.688 temperature=297.790 | | Etotal =-10098.046 grad(E)=29.860 E(BOND)=1625.892 E(ANGL)=1288.344 | | E(DIHE)=666.650 E(IMPR)=149.735 E(VDW )=815.541 E(ELEC)=-15783.541 | | E(HARM)=1108.782 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=22.683 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5739.321 E(kin)=4324.651 temperature=301.130 | | Etotal =-10063.972 grad(E)=29.120 E(BOND)=1638.041 E(ANGL)=1189.778 | | E(DIHE)=670.162 E(IMPR)=147.146 E(VDW )=749.603 E(ELEC)=-15604.165 | | E(HARM)=1115.256 E(CDIH)=6.654 E(NCS )=0.000 E(NOE )=23.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.524 E(kin)=92.560 temperature=6.445 | | Etotal =103.718 grad(E)=0.865 E(BOND)=64.401 E(ANGL)=61.741 | | E(DIHE)=3.922 E(IMPR)=5.270 E(VDW )=46.526 E(ELEC)=88.509 | | E(HARM)=19.608 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=3.873 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6230.896 E(kin)=4123.688 temperature=287.136 | | Etotal =-10354.584 grad(E)=28.255 E(BOND)=1566.369 E(ANGL)=1134.284 | | E(DIHE)=670.903 E(IMPR)=140.712 E(VDW )=752.981 E(ELEC)=-15684.626 | | E(HARM)=1034.405 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=23.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=747.270 E(kin)=259.223 temperature=18.050 | | Etotal =577.222 grad(E)=1.644 E(BOND)=121.243 E(ANGL)=101.674 | | E(DIHE)=3.661 E(IMPR)=9.533 E(VDW )=58.806 E(ELEC)=163.877 | | E(HARM)=298.777 E(CDIH)=2.071 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 | ------------------------------------------------------------------------------- NBONDS: found 483572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5891.680 E(kin)=4276.488 temperature=297.776 | | Etotal =-10168.168 grad(E)=28.673 E(BOND)=1628.940 E(ANGL)=1170.612 | | E(DIHE)=669.161 E(IMPR)=139.218 E(VDW )=743.967 E(ELEC)=-15651.090 | | E(HARM)=1105.868 E(CDIH)=9.813 E(NCS )=0.000 E(NOE )=15.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5893.581 E(kin)=4318.947 temperature=300.732 | | Etotal =-10212.528 grad(E)=28.779 E(BOND)=1617.220 E(ANGL)=1163.526 | | E(DIHE)=663.023 E(IMPR)=134.092 E(VDW )=778.363 E(ELEC)=-15691.942 | | E(HARM)=1094.218 E(CDIH)=6.832 E(NCS )=0.000 E(NOE )=22.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.175 E(kin)=78.162 temperature=5.443 | | Etotal =75.880 grad(E)=0.792 E(BOND)=44.830 E(ANGL)=51.673 | | E(DIHE)=4.356 E(IMPR)=7.355 E(VDW )=28.306 E(ELEC)=34.368 | | E(HARM)=10.690 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=5.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6118.458 E(kin)=4188.774 temperature=291.668 | | Etotal =-10307.232 grad(E)=28.430 E(BOND)=1583.319 E(ANGL)=1144.031 | | E(DIHE)=668.276 E(IMPR)=138.505 E(VDW )=761.442 E(ELEC)=-15687.065 | | E(HARM)=1054.342 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=22.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=630.719 E(kin)=235.174 temperature=16.375 | | Etotal =478.045 grad(E)=1.439 E(BOND)=105.093 E(ANGL)=89.285 | | E(DIHE)=5.391 E(IMPR)=9.400 E(VDW )=52.112 E(ELEC)=135.312 | | E(HARM)=245.652 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=4.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5923.412 E(kin)=4419.506 temperature=307.734 | | Etotal =-10342.918 grad(E)=27.999 E(BOND)=1573.378 E(ANGL)=1089.242 | | E(DIHE)=666.994 E(IMPR)=131.199 E(VDW )=824.055 E(ELEC)=-15687.474 | | E(HARM)=1036.689 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=18.356 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5873.641 E(kin)=4317.477 temperature=300.630 | | Etotal =-10191.119 grad(E)=28.785 E(BOND)=1611.238 E(ANGL)=1167.948 | | E(DIHE)=669.605 E(IMPR)=135.917 E(VDW )=762.204 E(ELEC)=-15655.145 | | E(HARM)=1089.581 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=18.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.768 E(kin)=61.487 temperature=4.281 | | Etotal =68.605 grad(E)=0.620 E(BOND)=49.212 E(ANGL)=41.231 | | E(DIHE)=1.658 E(IMPR)=4.397 E(VDW )=30.965 E(ELEC)=40.512 | | E(HARM)=41.501 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=1.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6057.254 E(kin)=4220.950 temperature=293.909 | | Etotal =-10278.204 grad(E)=28.519 E(BOND)=1590.299 E(ANGL)=1150.011 | | E(DIHE)=668.608 E(IMPR)=137.858 E(VDW )=761.633 E(ELEC)=-15679.085 | | E(HARM)=1063.152 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=21.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=556.527 E(kin)=213.380 temperature=14.858 | | Etotal =418.450 grad(E)=1.294 E(BOND)=95.052 E(ANGL)=80.692 | | E(DIHE)=4.776 E(IMPR)=8.506 E(VDW )=47.713 E(ELEC)=119.722 | | E(HARM)=214.294 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=4.305 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82427 -0.08024 -27.36889 velocity [A/ps] : -0.01358 0.06916 0.00041 ang. mom. [amu A/ps] : 137183.80806 89142.72819 -99837.00632 kin. ener. [Kcal/mol] : 1.43004 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: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1896 atoms have been selected out of 4818 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82427 -0.08024 -27.36889 velocity [A/ps] : 0.02403 0.01213 0.03121 ang. mom. [amu A/ps] :-104242.29104-373740.39684 -57913.32753 kin. ener. [Kcal/mol] : 0.48901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82427 -0.08024 -27.36889 velocity [A/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)=-5731.983 E(kin)=5647.624 temperature=393.249 | | Etotal =-11379.607 grad(E)=27.528 E(BOND)=1573.378 E(ANGL)=1089.242 | | E(DIHE)=666.994 E(IMPR)=131.199 E(VDW )=824.055 E(ELEC)=-15687.474 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=18.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2874.165 E(kin)=5494.358 temperature=382.577 | | Etotal =-8368.522 grad(E)=34.639 E(BOND)=2256.477 E(ANGL)=1523.705 | | E(DIHE)=664.705 E(IMPR)=147.590 E(VDW )=640.241 E(ELEC)=-15222.959 | | E(HARM)=1583.889 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=25.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4082.145 E(kin)=5274.869 temperature=367.294 | | Etotal =-9357.014 grad(E)=32.151 E(BOND)=1958.251 E(ANGL)=1389.260 | | E(DIHE)=668.787 E(IMPR)=138.065 E(VDW )=770.383 E(ELEC)=-15523.215 | | E(HARM)=1209.489 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=23.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=937.685 E(kin)=218.497 temperature=15.214 | | Etotal =824.843 grad(E)=1.623 E(BOND)=149.441 E(ANGL)=109.690 | | E(DIHE)=4.255 E(IMPR)=7.363 E(VDW )=86.759 E(ELEC)=176.674 | | E(HARM)=535.130 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=4.502 | | 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 483237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2855.957 E(kin)=5671.157 temperature=394.888 | | Etotal =-8527.114 grad(E)=34.521 E(BOND)=2146.659 E(ANGL)=1579.959 | | E(DIHE)=662.457 E(IMPR)=154.821 E(VDW )=887.490 E(ELEC)=-15420.020 | | E(HARM)=1426.865 E(CDIH)=7.494 E(NCS )=0.000 E(NOE )=27.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2840.285 E(kin)=5746.982 temperature=400.168 | | Etotal =-8587.267 grad(E)=34.019 E(BOND)=2139.872 E(ANGL)=1533.010 | | E(DIHE)=663.823 E(IMPR)=150.007 E(VDW )=743.996 E(ELEC)=-15258.841 | | E(HARM)=1408.604 E(CDIH)=9.521 E(NCS )=0.000 E(NOE )=22.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.416 E(kin)=98.998 temperature=6.893 | | Etotal =101.773 grad(E)=0.788 E(BOND)=68.793 E(ANGL)=60.876 | | E(DIHE)=2.044 E(IMPR)=3.912 E(VDW )=71.127 E(ELEC)=76.642 | | E(HARM)=51.789 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=2.061 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3461.215 E(kin)=5510.925 temperature=383.731 | | Etotal =-8972.140 grad(E)=33.085 E(BOND)=2049.061 E(ANGL)=1461.135 | | E(DIHE)=666.305 E(IMPR)=144.036 E(VDW )=757.189 E(ELEC)=-15391.028 | | E(HARM)=1309.046 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=23.008 | | 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 100 steps ----------------------- | E(kin)+E(total)=908.721 E(kin)=290.678 temperature=20.240 | | Etotal =702.488 grad(E)=1.581 E(BOND)=147.577 E(ANGL)=114.170 | | E(DIHE)=4.160 E(IMPR)=8.391 E(VDW )=80.419 E(ELEC)=189.782 | | E(HARM)=392.982 E(CDIH)=3.366 E(NCS )=0.000 E(NOE )=3.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2898.348 E(kin)=5733.178 temperature=399.207 | | Etotal =-8631.526 grad(E)=34.037 E(BOND)=2097.045 E(ANGL)=1526.931 | | E(DIHE)=661.499 E(IMPR)=162.335 E(VDW )=713.559 E(ELEC)=-15199.507 | | E(HARM)=1379.516 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=20.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2853.508 E(kin)=5751.934 temperature=400.513 | | Etotal =-8605.442 grad(E)=33.984 E(BOND)=2137.644 E(ANGL)=1512.168 | | E(DIHE)=661.869 E(IMPR)=146.682 E(VDW )=819.570 E(ELEC)=-15345.855 | | E(HARM)=1429.529 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=25.089 | | 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)=34.546 E(kin)=73.445 temperature=5.114 | | Etotal =79.717 grad(E)=0.521 E(BOND)=59.334 E(ANGL)=48.851 | | E(DIHE)=3.012 E(IMPR)=7.012 E(VDW )=63.242 E(ELEC)=52.347 | | E(HARM)=22.494 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3258.646 E(kin)=5591.261 temperature=389.325 | | Etotal =-8849.908 grad(E)=33.385 E(BOND)=2078.589 E(ANGL)=1478.146 | | E(DIHE)=664.827 E(IMPR)=144.918 E(VDW )=777.983 E(ELEC)=-15375.970 | | E(HARM)=1349.207 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=23.702 | | 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 150 steps ----------------------- | E(kin)+E(total)=795.601 E(kin)=266.524 temperature=18.558 | | Etotal =600.827 grad(E)=1.392 E(BOND)=132.048 E(ANGL)=100.320 | | E(DIHE)=4.351 E(IMPR)=8.056 E(VDW )=80.681 E(ELEC)=159.306 | | E(HARM)=326.115 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=3.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3040.440 E(kin)=5888.838 temperature=410.045 | | Etotal =-8929.278 grad(E)=32.911 E(BOND)=2056.252 E(ANGL)=1402.039 | | E(DIHE)=673.449 E(IMPR)=158.911 E(VDW )=783.640 E(ELEC)=-15377.662 | | E(HARM)=1342.729 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=22.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.460 E(kin)=5771.716 temperature=401.890 | | Etotal =-8725.176 grad(E)=33.838 E(BOND)=2117.728 E(ANGL)=1501.099 | | E(DIHE)=671.739 E(IMPR)=162.661 E(VDW )=751.582 E(ELEC)=-15350.854 | | E(HARM)=1388.803 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=22.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.320 E(kin)=73.859 temperature=5.143 | | Etotal =83.668 grad(E)=0.544 E(BOND)=63.818 E(ANGL)=41.668 | | E(DIHE)=6.036 E(IMPR)=4.154 E(VDW )=45.615 E(ELEC)=94.378 | | E(HARM)=25.408 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=1.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3182.350 E(kin)=5636.375 temperature=392.466 | | Etotal =-8818.725 grad(E)=33.498 E(BOND)=2088.374 E(ANGL)=1483.884 | | E(DIHE)=666.555 E(IMPR)=149.354 E(VDW )=771.383 E(ELEC)=-15369.691 | | E(HARM)=1359.106 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=23.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=701.744 E(kin)=246.466 temperature=17.162 | | Etotal =524.797 grad(E)=1.251 E(BOND)=119.928 E(ANGL)=89.894 | | E(DIHE)=5.680 E(IMPR)=10.583 E(VDW )=74.383 E(ELEC)=146.215 | | E(HARM)=283.229 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=3.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82607 -0.08132 -27.36501 velocity [A/ps] : 0.03249 -0.02890 -0.04384 ang. mom. [amu A/ps] :-171721.13686 -11034.92439 74926.69780 kin. ener. [Kcal/mol] : 1.09774 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: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1896 atoms have been selected out of 4818 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82607 -0.08132 -27.36501 velocity [A/ps] : -0.03728 0.01766 0.00914 ang. mom. [amu A/ps] : -49426.05158 -29346.37822 -91153.91806 kin. ener. [Kcal/mol] : 0.51386 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82607 -0.08132 -27.36501 velocity [A/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)=-3049.441 E(kin)=7222.566 temperature=502.914 | | Etotal =-10272.007 grad(E)=32.384 E(BOND)=2056.252 E(ANGL)=1402.039 | | E(DIHE)=673.449 E(IMPR)=158.911 E(VDW )=783.640 E(ELEC)=-15377.662 | | E(HARM)=0.000 E(CDIH)=9.000 E(NCS )=0.000 E(NOE )=22.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=145.978 E(kin)=6984.249 temperature=486.320 | | Etotal =-6838.271 grad(E)=38.510 E(BOND)=2702.169 E(ANGL)=1901.284 | | E(DIHE)=676.166 E(IMPR)=186.207 E(VDW )=612.414 E(ELEC)=-14816.977 | | E(HARM)=1862.212 E(CDIH)=10.690 E(NCS )=0.000 E(NOE )=27.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1256.326 E(kin)=6652.988 temperature=463.254 | | Etotal =-7909.313 grad(E)=36.528 E(BOND)=2442.075 E(ANGL)=1753.353 | | E(DIHE)=674.513 E(IMPR)=170.524 E(VDW )=785.501 E(ELEC)=-15187.213 | | E(HARM)=1412.874 E(CDIH)=10.910 E(NCS )=0.000 E(NOE )=28.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1091.335 E(kin)=257.826 temperature=17.953 | | Etotal =992.037 grad(E)=1.562 E(BOND)=164.585 E(ANGL)=126.908 | | E(DIHE)=3.549 E(IMPR)=13.415 E(VDW )=109.711 E(ELEC)=217.956 | | E(HARM)=623.258 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=3.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=81.682 E(kin)=7127.426 temperature=496.289 | | Etotal =-7045.744 grad(E)=39.246 E(BOND)=2691.895 E(ANGL)=1899.216 | | E(DIHE)=671.727 E(IMPR)=165.554 E(VDW )=838.486 E(ELEC)=-15069.353 | | E(HARM)=1717.811 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=31.477 | | 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)=160.495 E(kin)=7196.900 temperature=501.127 | | Etotal =-7036.405 grad(E)=38.454 E(BOND)=2658.131 E(ANGL)=1891.428 | | E(DIHE)=675.511 E(IMPR)=169.963 E(VDW )=687.719 E(ELEC)=-14884.231 | | E(HARM)=1725.994 E(CDIH)=11.294 E(NCS )=0.000 E(NOE )=27.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.251 E(kin)=87.393 temperature=6.085 | | Etotal =106.109 grad(E)=0.553 E(BOND)=77.605 E(ANGL)=52.702 | | E(DIHE)=2.841 E(IMPR)=5.020 E(VDW )=89.511 E(ELEC)=117.451 | | E(HARM)=49.418 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=2.848 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-547.915 E(kin)=6924.944 temperature=482.190 | | Etotal =-7472.859 grad(E)=37.491 E(BOND)=2550.103 E(ANGL)=1822.391 | | E(DIHE)=675.012 E(IMPR)=170.243 E(VDW )=736.610 E(ELEC)=-15035.722 | | E(HARM)=1569.434 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=27.968 | | 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)=1048.355 E(kin)=333.191 temperature=23.200 | | Etotal =829.573 grad(E)=1.516 E(BOND)=168.004 E(ANGL)=119.196 | | E(DIHE)=3.253 E(IMPR)=10.132 E(VDW )=111.422 E(ELEC)=231.515 | | E(HARM)=468.996 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=3.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=35.805 E(kin)=7159.402 temperature=498.516 | | Etotal =-7123.597 grad(E)=38.338 E(BOND)=2569.109 E(ANGL)=1866.175 | | E(DIHE)=673.030 E(IMPR)=178.650 E(VDW )=734.776 E(ELEC)=-14926.732 | | E(HARM)=1740.880 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=31.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=41.837 E(kin)=7187.645 temperature=500.483 | | Etotal =-7145.808 grad(E)=38.265 E(BOND)=2632.300 E(ANGL)=1863.731 | | E(DIHE)=670.251 E(IMPR)=166.385 E(VDW )=806.664 E(ELEC)=-15049.346 | | E(HARM)=1725.369 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=27.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.949 E(kin)=57.981 temperature=4.037 | | Etotal =56.979 grad(E)=0.440 E(BOND)=56.360 E(ANGL)=49.197 | | E(DIHE)=2.933 E(IMPR)=6.061 E(VDW )=44.643 E(ELEC)=52.333 | | E(HARM)=22.914 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-351.331 E(kin)=7012.511 temperature=488.288 | | Etotal =-7363.842 grad(E)=37.749 E(BOND)=2577.502 E(ANGL)=1836.171 | | E(DIHE)=673.425 E(IMPR)=168.957 E(VDW )=759.962 E(ELEC)=-15040.263 | | E(HARM)=1621.412 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=27.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=900.041 E(kin)=300.778 temperature=20.943 | | Etotal =695.446 grad(E)=1.315 E(BOND)=146.209 E(ANGL)=103.239 | | E(DIHE)=3.868 E(IMPR)=9.165 E(VDW )=100.157 E(ELEC)=191.539 | | E(HARM)=390.149 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=3.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-38.584 E(kin)=7306.332 temperature=508.747 | | Etotal =-7344.915 grad(E)=37.422 E(BOND)=2593.580 E(ANGL)=1786.089 | | E(DIHE)=687.885 E(IMPR)=171.582 E(VDW )=777.371 E(ELEC)=-14976.963 | | E(HARM)=1580.529 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=22.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10.283 E(kin)=7195.439 temperature=501.025 | | Etotal =-7205.723 grad(E)=38.157 E(BOND)=2627.067 E(ANGL)=1854.297 | | E(DIHE)=682.350 E(IMPR)=168.210 E(VDW )=724.718 E(ELEC)=-14973.974 | | E(HARM)=1670.829 E(CDIH)=13.645 E(NCS )=0.000 E(NOE )=27.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.062 E(kin)=57.162 temperature=3.980 | | Etotal =68.074 grad(E)=0.365 E(BOND)=58.873 E(ANGL)=48.373 | | E(DIHE)=4.937 E(IMPR)=3.292 E(VDW )=31.052 E(ELEC)=52.782 | | E(HARM)=42.696 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=3.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-266.069 E(kin)=7058.243 temperature=491.472 | | Etotal =-7324.312 grad(E)=37.851 E(BOND)=2589.893 E(ANGL)=1840.702 | | E(DIHE)=675.656 E(IMPR)=168.771 E(VDW )=751.151 E(ELEC)=-15023.691 | | E(HARM)=1633.766 E(CDIH)=11.703 E(NCS )=0.000 E(NOE )=27.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=793.617 E(kin)=273.755 temperature=19.062 | | Etotal =607.108 grad(E)=1.167 E(BOND)=131.757 E(ANGL)=92.954 | | E(DIHE)=5.679 E(IMPR)=8.112 E(VDW )=89.429 E(ELEC)=170.399 | | E(HARM)=339.229 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.04818 0.02308 -0.02862 ang. mom. [amu A/ps] : 74063.90193-149049.85084 101363.76687 kin. ener. [Kcal/mol] : 1.05738 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: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4818 SELRPN: 0 atoms have been selected out of 4818 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.08317 -0.00749 0.01622 ang. mom. [amu A/ps] : 77463.99552-140513.01887-102328.55497 kin. ener. [Kcal/mol] : 2.08332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 12538 exclusions, 4287 interactions(1-4) and 8251 GB exclusions NBONDS: found 484021 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)=-376.594 E(kin)=7173.080 temperature=499.468 | | Etotal =-7549.673 grad(E)=37.012 E(BOND)=2593.580 E(ANGL)=1786.089 | | E(DIHE)=2063.656 E(IMPR)=171.582 E(VDW )=777.371 E(ELEC)=-14976.963 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=22.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-336.413 E(kin)=7203.143 temperature=501.562 | | Etotal =-7539.556 grad(E)=36.944 E(BOND)=2492.669 E(ANGL)=2012.664 | | E(DIHE)=1694.340 E(IMPR)=194.887 E(VDW )=566.783 E(ELEC)=-14548.623 | | E(HARM)=0.000 E(CDIH)=13.338 E(NCS )=0.000 E(NOE )=34.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-306.056 E(kin)=7176.415 temperature=499.701 | | Etotal =-7482.471 grad(E)=36.822 E(BOND)=2514.456 E(ANGL)=1931.423 | | E(DIHE)=1837.544 E(IMPR)=177.832 E(VDW )=783.563 E(ELEC)=-14776.792 | | E(HARM)=0.000 E(CDIH)=13.529 E(NCS )=0.000 E(NOE )=35.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.979 E(kin)=88.290 temperature=6.148 | | Etotal =101.225 grad(E)=0.341 E(BOND)=60.129 E(ANGL)=63.143 | | E(DIHE)=103.771 E(IMPR)=10.929 E(VDW )=95.537 E(ELEC)=150.174 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=8.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 484308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-546.241 E(kin)=7186.984 temperature=500.437 | | Etotal =-7733.225 grad(E)=36.748 E(BOND)=2424.800 E(ANGL)=2067.080 | | E(DIHE)=1630.704 E(IMPR)=205.911 E(VDW )=444.271 E(ELEC)=-14576.448 | | E(HARM)=0.000 E(CDIH)=19.466 E(NCS )=0.000 E(NOE )=50.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-497.176 E(kin)=7206.607 temperature=501.803 | | Etotal =-7703.783 grad(E)=36.547 E(BOND)=2451.828 E(ANGL)=2025.697 | | E(DIHE)=1653.647 E(IMPR)=197.003 E(VDW )=434.070 E(ELEC)=-14520.242 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=40.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.729 E(kin)=51.706 temperature=3.600 | | Etotal =59.617 grad(E)=0.232 E(BOND)=42.683 E(ANGL)=47.814 | | E(DIHE)=22.769 E(IMPR)=9.320 E(VDW )=59.323 E(ELEC)=35.798 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-401.616 E(kin)=7191.511 temperature=500.752 | | Etotal =-7593.127 grad(E)=36.684 E(BOND)=2483.142 E(ANGL)=1978.560 | | E(DIHE)=1745.595 E(IMPR)=187.418 E(VDW )=608.816 E(ELEC)=-14648.517 | | E(HARM)=0.000 E(CDIH)=13.698 E(NCS )=0.000 E(NOE )=38.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.073 E(kin)=73.907 temperature=5.146 | | Etotal =138.366 grad(E)=0.322 E(BOND)=60.821 E(ANGL)=73.201 | | E(DIHE)=118.735 E(IMPR)=13.965 E(VDW )=191.989 E(ELEC)=168.438 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=7.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-795.318 E(kin)=7262.087 temperature=505.666 | | Etotal =-8057.404 grad(E)=36.284 E(BOND)=2356.559 E(ANGL)=2096.102 | | E(DIHE)=1592.179 E(IMPR)=231.688 E(VDW )=445.496 E(ELEC)=-14835.165 | | E(HARM)=0.000 E(CDIH)=15.143 E(NCS )=0.000 E(NOE )=40.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-662.191 E(kin)=7213.410 temperature=502.277 | | Etotal =-7875.601 grad(E)=36.313 E(BOND)=2427.042 E(ANGL)=2062.812 | | E(DIHE)=1605.010 E(IMPR)=221.426 E(VDW )=396.454 E(ELEC)=-14650.064 | | E(HARM)=0.000 E(CDIH)=14.295 E(NCS )=0.000 E(NOE )=47.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.413 E(kin)=54.532 temperature=3.797 | | Etotal =107.012 grad(E)=0.408 E(BOND)=48.807 E(ANGL)=24.150 | | E(DIHE)=10.479 E(IMPR)=11.896 E(VDW )=34.749 E(ELEC)=86.276 | | E(HARM)=0.000 E(CDIH)=3.493 E(NCS )=0.000 E(NOE )=5.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-488.474 E(kin)=7198.811 temperature=501.260 | | Etotal =-7687.285 grad(E)=36.560 E(BOND)=2464.442 E(ANGL)=2006.644 | | E(DIHE)=1698.734 E(IMPR)=198.754 E(VDW )=538.029 E(ELEC)=-14649.033 | | E(HARM)=0.000 E(CDIH)=13.897 E(NCS )=0.000 E(NOE )=41.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.796 E(kin)=68.842 temperature=4.794 | | Etotal =185.235 grad(E)=0.394 E(BOND)=62.925 E(ANGL)=73.103 | | E(DIHE)=117.589 E(IMPR)=20.838 E(VDW )=187.076 E(ELEC)=146.273 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=8.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1126.059 E(kin)=7266.032 temperature=505.941 | | Etotal =-8392.091 grad(E)=35.615 E(BOND)=2368.760 E(ANGL)=2059.822 | | E(DIHE)=1613.192 E(IMPR)=246.408 E(VDW )=616.674 E(ELEC)=-15362.055 | | E(HARM)=0.000 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=48.291 | | 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)=-981.277 E(kin)=7221.061 temperature=502.809 | | Etotal =-8202.338 grad(E)=35.898 E(BOND)=2391.774 E(ANGL)=2068.691 | | E(DIHE)=1601.200 E(IMPR)=236.400 E(VDW )=577.776 E(ELEC)=-15145.751 | | E(HARM)=0.000 E(CDIH)=17.958 E(NCS )=0.000 E(NOE )=49.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.697 E(kin)=52.387 temperature=3.648 | | Etotal =110.617 grad(E)=0.335 E(BOND)=43.628 E(ANGL)=35.317 | | E(DIHE)=10.258 E(IMPR)=6.276 E(VDW )=61.503 E(ELEC)=156.286 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-611.675 E(kin)=7204.373 temperature=501.647 | | Etotal =-7816.048 grad(E)=36.395 E(BOND)=2446.275 E(ANGL)=2022.156 | | E(DIHE)=1674.350 E(IMPR)=208.165 E(VDW )=547.966 E(ELEC)=-14773.212 | | E(HARM)=0.000 E(CDIH)=14.913 E(NCS )=0.000 E(NOE )=43.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=260.667 E(kin)=65.829 temperature=4.584 | | Etotal =280.238 grad(E)=0.476 E(BOND)=66.601 E(ANGL)=71.005 | | E(DIHE)=110.365 E(IMPR)=24.520 E(VDW )=165.801 E(ELEC)=261.563 | | E(HARM)=0.000 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=8.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1215.235 E(kin)=7220.575 temperature=502.776 | | Etotal =-8435.809 grad(E)=35.584 E(BOND)=2389.264 E(ANGL)=2019.575 | | E(DIHE)=1606.345 E(IMPR)=243.160 E(VDW )=564.846 E(ELEC)=-15314.493 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=34.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1200.022 E(kin)=7189.986 temperature=500.646 | | Etotal =-8390.008 grad(E)=35.651 E(BOND)=2366.570 E(ANGL)=2066.986 | | E(DIHE)=1618.600 E(IMPR)=243.430 E(VDW )=637.458 E(ELEC)=-15376.225 | | E(HARM)=0.000 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=38.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.714 E(kin)=53.732 temperature=3.741 | | Etotal =52.576 grad(E)=0.193 E(BOND)=34.709 E(ANGL)=31.692 | | E(DIHE)=11.094 E(IMPR)=5.105 E(VDW )=51.770 E(ELEC)=57.495 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-729.344 E(kin)=7201.496 temperature=501.447 | | Etotal =-7930.840 grad(E)=36.246 E(BOND)=2430.334 E(ANGL)=2031.122 | | E(DIHE)=1663.200 E(IMPR)=215.218 E(VDW )=565.864 E(ELEC)=-14893.815 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=42.426 | | 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 250 steps ----------------------- | E(kin)+E(total)=331.522 E(kin)=63.853 temperature=4.446 | | Etotal =340.717 grad(E)=0.527 E(BOND)=69.325 E(ANGL)=67.497 | | E(DIHE)=101.323 E(IMPR)=26.176 E(VDW )=154.303 E(ELEC)=337.006 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1485.490 E(kin)=7147.757 temperature=497.705 | | Etotal =-8633.247 grad(E)=34.999 E(BOND)=2315.459 E(ANGL)=2042.698 | | E(DIHE)=1558.471 E(IMPR)=233.378 E(VDW )=505.146 E(ELEC)=-15334.232 | | E(HARM)=0.000 E(CDIH)=16.910 E(NCS )=0.000 E(NOE )=28.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1319.726 E(kin)=7210.898 temperature=502.102 | | Etotal =-8530.625 grad(E)=35.516 E(BOND)=2337.070 E(ANGL)=2051.879 | | E(DIHE)=1598.083 E(IMPR)=236.093 E(VDW )=532.615 E(ELEC)=-15332.390 | | E(HARM)=0.000 E(CDIH)=14.008 E(NCS )=0.000 E(NOE )=32.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.413 E(kin)=56.804 temperature=3.955 | | Etotal =116.688 grad(E)=0.456 E(BOND)=45.354 E(ANGL)=42.298 | | E(DIHE)=18.510 E(IMPR)=7.117 E(VDW )=30.247 E(ELEC)=25.247 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=4.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-827.741 E(kin)=7203.063 temperature=501.556 | | Etotal =-8030.804 grad(E)=36.124 E(BOND)=2414.790 E(ANGL)=2034.581 | | E(DIHE)=1652.347 E(IMPR)=218.697 E(VDW )=560.322 E(ELEC)=-14966.911 | | E(HARM)=0.000 E(CDIH)=14.677 E(NCS )=0.000 E(NOE )=40.691 | | 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 300 steps ----------------------- | E(kin)+E(total)=376.229 E(kin)=62.831 temperature=4.375 | | Etotal =385.971 grad(E)=0.583 E(BOND)=74.538 E(ANGL)=64.456 | | E(DIHE)=95.923 E(IMPR)=25.297 E(VDW )=141.941 E(ELEC)=348.519 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=8.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1317.486 E(kin)=7184.083 temperature=500.235 | | Etotal =-8501.569 grad(E)=35.303 E(BOND)=2279.687 E(ANGL)=2130.830 | | E(DIHE)=1547.781 E(IMPR)=220.102 E(VDW )=449.682 E(ELEC)=-15179.572 | | E(HARM)=0.000 E(CDIH)=19.079 E(NCS )=0.000 E(NOE )=30.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1406.046 E(kin)=7161.496 temperature=498.662 | | Etotal =-8567.541 grad(E)=35.385 E(BOND)=2321.009 E(ANGL)=2087.857 | | E(DIHE)=1569.141 E(IMPR)=227.104 E(VDW )=460.200 E(ELEC)=-15277.692 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=29.575 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.520 E(kin)=52.762 temperature=3.674 | | Etotal =73.848 grad(E)=0.387 E(BOND)=42.391 E(ANGL)=42.730 | | E(DIHE)=9.634 E(IMPR)=7.067 E(VDW )=22.357 E(ELEC)=67.538 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-910.356 E(kin)=7197.125 temperature=501.143 | | Etotal =-8107.481 grad(E)=36.019 E(BOND)=2401.393 E(ANGL)=2042.192 | | E(DIHE)=1640.461 E(IMPR)=219.898 E(VDW )=546.019 E(ELEC)=-15011.308 | | E(HARM)=0.000 E(CDIH)=14.761 E(NCS )=0.000 E(NOE )=39.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=403.221 E(kin)=63.191 temperature=4.400 | | Etotal =404.656 grad(E)=0.616 E(BOND)=78.076 E(ANGL)=64.571 | | E(DIHE)=93.530 E(IMPR)=23.755 E(VDW )=136.264 E(ELEC)=341.455 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=9.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 512313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1468.030 E(kin)=7256.387 temperature=505.269 | | Etotal =-8724.417 grad(E)=34.876 E(BOND)=2228.114 E(ANGL)=2100.113 | | E(DIHE)=1560.731 E(IMPR)=236.812 E(VDW )=485.621 E(ELEC)=-15385.068 | | E(HARM)=0.000 E(CDIH)=17.897 E(NCS )=0.000 E(NOE )=31.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1389.283 E(kin)=7201.800 temperature=501.468 | | Etotal =-8591.083 grad(E)=35.348 E(BOND)=2318.545 E(ANGL)=2056.592 | | E(DIHE)=1548.470 E(IMPR)=242.944 E(VDW )=456.903 E(ELEC)=-15263.998 | | E(HARM)=0.000 E(CDIH)=17.427 E(NCS )=0.000 E(NOE )=32.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.248 E(kin)=50.565 temperature=3.521 | | Etotal =65.375 grad(E)=0.322 E(BOND)=43.418 E(ANGL)=44.822 | | E(DIHE)=13.903 E(IMPR)=9.999 E(VDW )=24.359 E(ELEC)=52.154 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=5.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-970.222 E(kin)=7197.709 temperature=501.183 | | Etotal =-8167.931 grad(E)=35.935 E(BOND)=2391.037 E(ANGL)=2043.992 | | E(DIHE)=1628.962 E(IMPR)=222.779 E(VDW )=534.880 E(ELEC)=-15042.894 | | E(HARM)=0.000 E(CDIH)=15.094 E(NCS )=0.000 E(NOE )=38.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=409.385 E(kin)=61.773 temperature=4.301 | | Etotal =411.573 grad(E)=0.628 E(BOND)=79.500 E(ANGL)=62.626 | | E(DIHE)=92.758 E(IMPR)=23.756 E(VDW )=131.110 E(ELEC)=330.668 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=9.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1615.592 E(kin)=7145.175 temperature=497.525 | | Etotal =-8760.767 grad(E)=35.294 E(BOND)=2295.705 E(ANGL)=2059.032 | | E(DIHE)=1579.567 E(IMPR)=232.566 E(VDW )=589.904 E(ELEC)=-15570.039 | | E(HARM)=0.000 E(CDIH)=16.158 E(NCS )=0.000 E(NOE )=36.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1572.860 E(kin)=7197.647 temperature=501.179 | | Etotal =-8770.507 grad(E)=35.101 E(BOND)=2306.889 E(ANGL)=2030.623 | | E(DIHE)=1569.400 E(IMPR)=234.789 E(VDW )=549.201 E(ELEC)=-15514.857 | | E(HARM)=0.000 E(CDIH)=17.116 E(NCS )=0.000 E(NOE )=36.331 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.199 E(kin)=39.548 temperature=2.754 | | Etotal =54.057 grad(E)=0.187 E(BOND)=39.868 E(ANGL)=35.005 | | E(DIHE)=11.547 E(IMPR)=4.797 E(VDW )=47.399 E(ELEC)=57.992 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1037.182 E(kin)=7197.702 temperature=501.183 | | Etotal =-8234.884 grad(E)=35.842 E(BOND)=2381.687 E(ANGL)=2042.507 | | E(DIHE)=1622.344 E(IMPR)=224.114 E(VDW )=536.471 E(ELEC)=-15095.335 | | E(HARM)=0.000 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=38.010 | | 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 450 steps ----------------------- | E(kin)+E(total)=430.273 E(kin)=59.714 temperature=4.158 | | Etotal =432.154 grad(E)=0.651 E(BOND)=80.585 E(ANGL)=60.333 | | E(DIHE)=89.517 E(IMPR)=22.769 E(VDW )=124.698 E(ELEC)=345.783 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=8.670 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 525792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1631.477 E(kin)=7259.853 temperature=505.510 | | Etotal =-8891.330 grad(E)=35.187 E(BOND)=2279.759 E(ANGL)=1991.868 | | E(DIHE)=1554.941 E(IMPR)=236.253 E(VDW )=445.544 E(ELEC)=-15446.458 | | E(HARM)=0.000 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=33.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1572.459 E(kin)=7186.099 temperature=500.375 | | Etotal =-8758.558 grad(E)=35.086 E(BOND)=2306.050 E(ANGL)=2031.975 | | E(DIHE)=1573.470 E(IMPR)=241.599 E(VDW )=496.618 E(ELEC)=-15456.055 | | E(HARM)=0.000 E(CDIH)=14.758 E(NCS )=0.000 E(NOE )=33.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.471 E(kin)=47.549 temperature=3.311 | | Etotal =59.324 grad(E)=0.308 E(BOND)=36.533 E(ANGL)=36.315 | | E(DIHE)=14.070 E(IMPR)=5.716 E(VDW )=25.202 E(ELEC)=34.902 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1090.710 E(kin)=7196.542 temperature=501.102 | | Etotal =-8287.251 grad(E)=35.767 E(BOND)=2374.123 E(ANGL)=2041.453 | | E(DIHE)=1617.456 E(IMPR)=225.862 E(VDW )=532.486 E(ELEC)=-15131.407 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=37.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=438.742 E(kin)=58.714 temperature=4.088 | | Etotal =439.448 grad(E)=0.665 E(BOND)=80.578 E(ANGL)=58.463 | | E(DIHE)=86.294 E(IMPR)=22.302 E(VDW )=119.168 E(ELEC)=345.604 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1616.112 E(kin)=7159.040 temperature=498.491 | | Etotal =-8775.151 grad(E)=35.320 E(BOND)=2337.025 E(ANGL)=2001.007 | | E(DIHE)=1560.612 E(IMPR)=244.697 E(VDW )=408.350 E(ELEC)=-15375.845 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=38.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1610.292 E(kin)=7176.744 temperature=499.723 | | Etotal =-8787.036 grad(E)=35.031 E(BOND)=2288.184 E(ANGL)=2018.212 | | E(DIHE)=1555.428 E(IMPR)=236.992 E(VDW )=442.457 E(ELEC)=-15376.134 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=32.385 | | 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)=40.159 E(kin)=60.646 temperature=4.223 | | Etotal =66.256 grad(E)=0.328 E(BOND)=35.269 E(ANGL)=39.432 | | E(DIHE)=6.182 E(IMPR)=8.412 E(VDW )=17.853 E(ELEC)=31.545 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=4.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1137.944 E(kin)=7194.742 temperature=500.977 | | Etotal =-8332.686 grad(E)=35.700 E(BOND)=2366.311 E(ANGL)=2039.341 | | E(DIHE)=1611.817 E(IMPR)=226.874 E(VDW )=524.301 E(ELEC)=-15153.655 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=37.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=444.357 E(kin)=59.167 temperature=4.120 | | Etotal =443.397 grad(E)=0.675 E(BOND)=81.401 E(ANGL)=57.387 | | E(DIHE)=84.209 E(IMPR)=21.653 E(VDW )=116.657 E(ELEC)=337.081 | | E(HARM)=0.000 E(CDIH)=4.022 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 538304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1644.980 E(kin)=7198.293 temperature=501.224 | | Etotal =-8843.273 grad(E)=34.765 E(BOND)=2286.187 E(ANGL)=2043.918 | | E(DIHE)=1520.482 E(IMPR)=226.804 E(VDW )=456.617 E(ELEC)=-15440.981 | | E(HARM)=0.000 E(CDIH)=23.012 E(NCS )=0.000 E(NOE )=40.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1633.262 E(kin)=7183.178 temperature=500.172 | | Etotal =-8816.441 grad(E)=35.084 E(BOND)=2286.481 E(ANGL)=2042.266 | | E(DIHE)=1544.329 E(IMPR)=240.652 E(VDW )=409.371 E(ELEC)=-15388.111 | | E(HARM)=0.000 E(CDIH)=16.272 E(NCS )=0.000 E(NOE )=32.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.849 E(kin)=37.170 temperature=2.588 | | Etotal =39.312 grad(E)=0.276 E(BOND)=38.957 E(ANGL)=29.930 | | E(DIHE)=10.411 E(IMPR)=7.358 E(VDW )=40.234 E(ELEC)=49.682 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1179.221 E(kin)=7193.778 temperature=500.910 | | Etotal =-8372.999 grad(E)=35.648 E(BOND)=2359.658 E(ANGL)=2039.584 | | E(DIHE)=1606.193 E(IMPR)=228.022 E(VDW )=514.724 E(ELEC)=-15173.193 | | E(HARM)=0.000 E(CDIH)=15.362 E(NCS )=0.000 E(NOE )=36.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=446.943 E(kin)=57.744 temperature=4.021 | | Etotal =445.222 grad(E)=0.673 E(BOND)=81.775 E(ANGL)=55.624 | | E(DIHE)=82.808 E(IMPR)=21.185 E(VDW )=116.699 E(ELEC)=329.484 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=8.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 543501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1818.364 E(kin)=7196.338 temperature=501.088 | | Etotal =-9014.703 grad(E)=34.644 E(BOND)=2293.732 E(ANGL)=1978.061 | | E(DIHE)=1532.638 E(IMPR)=216.595 E(VDW )=463.847 E(ELEC)=-15552.670 | | E(HARM)=0.000 E(CDIH)=19.525 E(NCS )=0.000 E(NOE )=33.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.957 E(kin)=7201.699 temperature=501.461 | | Etotal =-8923.656 grad(E)=35.006 E(BOND)=2287.158 E(ANGL)=2019.495 | | E(DIHE)=1539.338 E(IMPR)=232.168 E(VDW )=448.720 E(ELEC)=-15502.046 | | E(HARM)=0.000 E(CDIH)=18.591 E(NCS )=0.000 E(NOE )=32.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.704 E(kin)=47.279 temperature=3.292 | | Etotal =72.811 grad(E)=0.377 E(BOND)=40.329 E(ANGL)=37.921 | | E(DIHE)=11.790 E(IMPR)=9.232 E(VDW )=11.418 E(ELEC)=47.569 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=4.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1220.970 E(kin)=7194.388 temperature=500.952 | | Etotal =-8415.358 grad(E)=35.599 E(BOND)=2354.081 E(ANGL)=2038.039 | | E(DIHE)=1601.051 E(IMPR)=228.341 E(VDW )=509.646 E(ELEC)=-15198.489 | | E(HARM)=0.000 E(CDIH)=15.610 E(NCS )=0.000 E(NOE )=36.363 | | 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 650 steps ----------------------- | E(kin)+E(total)=453.363 E(kin)=57.046 temperature=3.972 | | Etotal =452.673 grad(E)=0.677 E(BOND)=81.677 E(ANGL)=54.730 | | E(DIHE)=81.595 E(IMPR)=20.544 E(VDW )=113.537 E(ELEC)=328.728 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=8.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1720.421 E(kin)=7175.180 temperature=499.615 | | Etotal =-8895.601 grad(E)=34.634 E(BOND)=2262.713 E(ANGL)=2041.712 | | E(DIHE)=1515.652 E(IMPR)=241.801 E(VDW )=405.325 E(ELEC)=-15408.824 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=26.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1786.079 E(kin)=7167.497 temperature=499.080 | | Etotal =-8953.576 grad(E)=34.917 E(BOND)=2269.137 E(ANGL)=2011.504 | | E(DIHE)=1521.485 E(IMPR)=229.024 E(VDW )=408.749 E(ELEC)=-15442.113 | | E(HARM)=0.000 E(CDIH)=19.007 E(NCS )=0.000 E(NOE )=29.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.346 E(kin)=42.671 temperature=2.971 | | Etotal =56.783 grad(E)=0.300 E(BOND)=36.951 E(ANGL)=39.344 | | E(DIHE)=8.547 E(IMPR)=8.199 E(VDW )=35.004 E(ELEC)=41.765 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=5.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1261.335 E(kin)=7192.467 temperature=500.818 | | Etotal =-8453.802 grad(E)=35.550 E(BOND)=2348.014 E(ANGL)=2036.144 | | E(DIHE)=1595.367 E(IMPR)=228.390 E(VDW )=502.439 E(ELEC)=-15215.891 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=35.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=460.547 E(kin)=56.567 temperature=3.939 | | Etotal =457.952 grad(E)=0.681 E(BOND)=82.284 E(ANGL)=54.209 | | E(DIHE)=81.286 E(IMPR)=19.918 E(VDW )=112.838 E(ELEC)=323.117 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=8.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1568.028 E(kin)=7210.166 temperature=502.051 | | Etotal =-8778.194 grad(E)=34.862 E(BOND)=2264.389 E(ANGL)=2048.268 | | E(DIHE)=1567.362 E(IMPR)=255.454 E(VDW )=461.696 E(ELEC)=-15422.865 | | E(HARM)=0.000 E(CDIH)=16.240 E(NCS )=0.000 E(NOE )=31.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1630.349 E(kin)=7163.679 temperature=498.814 | | Etotal =-8794.028 grad(E)=35.105 E(BOND)=2292.055 E(ANGL)=2055.125 | | E(DIHE)=1539.539 E(IMPR)=243.180 E(VDW )=414.507 E(ELEC)=-15386.031 | | E(HARM)=0.000 E(CDIH)=15.726 E(NCS )=0.000 E(NOE )=31.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.753 E(kin)=41.249 temperature=2.872 | | Etotal =49.826 grad(E)=0.358 E(BOND)=39.648 E(ANGL)=35.442 | | E(DIHE)=16.184 E(IMPR)=6.996 E(VDW )=32.241 E(ELEC)=34.042 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=3.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1285.936 E(kin)=7190.548 temperature=500.685 | | Etotal =-8476.483 grad(E)=35.521 E(BOND)=2344.283 E(ANGL)=2037.409 | | E(DIHE)=1591.645 E(IMPR)=229.376 E(VDW )=496.577 E(ELEC)=-15227.233 | | E(HARM)=0.000 E(CDIH)=15.844 E(NCS )=0.000 E(NOE )=35.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=454.427 E(kin)=56.138 temperature=3.909 | | Etotal =450.674 grad(E)=0.673 E(BOND)=81.357 E(ANGL)=53.375 | | E(DIHE)=79.864 E(IMPR)=19.676 E(VDW )=111.508 E(ELEC)=315.155 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=7.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1708.791 E(kin)=7121.338 temperature=495.866 | | Etotal =-8830.129 grad(E)=35.572 E(BOND)=2306.024 E(ANGL)=2077.915 | | E(DIHE)=1523.638 E(IMPR)=266.436 E(VDW )=323.162 E(ELEC)=-15361.927 | | E(HARM)=0.000 E(CDIH)=11.918 E(NCS )=0.000 E(NOE )=22.706 | | 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)=-1686.999 E(kin)=7198.158 temperature=501.215 | | Etotal =-8885.157 grad(E)=35.036 E(BOND)=2285.880 E(ANGL)=2045.035 | | E(DIHE)=1528.237 E(IMPR)=252.992 E(VDW )=361.598 E(ELEC)=-15402.060 | | E(HARM)=0.000 E(CDIH)=14.099 E(NCS )=0.000 E(NOE )=29.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.597 E(kin)=52.303 temperature=3.642 | | Etotal =62.043 grad(E)=0.309 E(BOND)=37.797 E(ANGL)=35.760 | | E(DIHE)=17.730 E(IMPR)=9.173 E(VDW )=34.576 E(ELEC)=21.968 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=4.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1311.002 E(kin)=7191.023 temperature=500.718 | | Etotal =-8502.026 grad(E)=35.490 E(BOND)=2340.633 E(ANGL)=2037.886 | | E(DIHE)=1587.682 E(IMPR)=230.852 E(VDW )=488.141 E(ELEC)=-15238.160 | | E(HARM)=0.000 E(CDIH)=15.735 E(NCS )=0.000 E(NOE )=35.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=450.818 E(kin)=55.937 temperature=3.895 | | Etotal =447.704 grad(E)=0.667 E(BOND)=80.588 E(ANGL)=52.480 | | E(DIHE)=78.961 E(IMPR)=20.022 E(VDW )=113.134 E(ELEC)=308.117 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1680.824 E(kin)=7173.356 temperature=499.488 | | Etotal =-8854.179 grad(E)=34.911 E(BOND)=2246.823 E(ANGL)=2050.126 | | E(DIHE)=1504.743 E(IMPR)=262.827 E(VDW )=351.254 E(ELEC)=-15335.676 | | E(HARM)=0.000 E(CDIH)=27.282 E(NCS )=0.000 E(NOE )=38.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1721.511 E(kin)=7177.636 temperature=499.786 | | Etotal =-8899.147 grad(E)=34.908 E(BOND)=2268.994 E(ANGL)=2016.389 | | E(DIHE)=1499.337 E(IMPR)=263.560 E(VDW )=350.758 E(ELEC)=-15347.161 | | E(HARM)=0.000 E(CDIH)=17.668 E(NCS )=0.000 E(NOE )=31.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.407 E(kin)=40.955 temperature=2.852 | | Etotal =44.913 grad(E)=0.205 E(BOND)=38.235 E(ANGL)=29.251 | | E(DIHE)=10.372 E(IMPR)=4.091 E(VDW )=13.498 E(ELEC)=26.222 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1335.150 E(kin)=7190.236 temperature=500.663 | | Etotal =-8525.386 grad(E)=35.456 E(BOND)=2336.419 E(ANGL)=2036.621 | | E(DIHE)=1582.486 E(IMPR)=232.776 E(VDW )=480.060 E(ELEC)=-15244.572 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=34.976 | | 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 850 steps ----------------------- | E(kin)+E(total)=447.924 E(kin)=55.258 temperature=3.848 | | Etotal =444.408 grad(E)=0.663 E(BOND)=80.514 E(ANGL)=51.654 | | E(DIHE)=79.414 E(IMPR)=20.917 E(VDW )=114.464 E(ELEC)=300.083 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=7.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1796.966 E(kin)=7186.374 temperature=500.394 | | Etotal =-8983.340 grad(E)=34.962 E(BOND)=2264.441 E(ANGL)=2076.187 | | E(DIHE)=1530.430 E(IMPR)=245.877 E(VDW )=374.794 E(ELEC)=-15509.566 | | E(HARM)=0.000 E(CDIH)=10.686 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1681.800 E(kin)=7195.967 temperature=501.062 | | Etotal =-8877.767 grad(E)=34.987 E(BOND)=2273.667 E(ANGL)=2061.093 | | E(DIHE)=1523.877 E(IMPR)=254.227 E(VDW )=369.168 E(ELEC)=-15407.448 | | E(HARM)=0.000 E(CDIH)=15.747 E(NCS )=0.000 E(NOE )=31.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.801 E(kin)=49.178 temperature=3.424 | | Etotal =74.889 grad(E)=0.363 E(BOND)=34.232 E(ANGL)=26.488 | | E(DIHE)=10.002 E(IMPR)=6.866 E(VDW )=29.029 E(ELEC)=83.035 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1354.408 E(kin)=7190.554 temperature=500.685 | | Etotal =-8544.962 grad(E)=35.430 E(BOND)=2332.933 E(ANGL)=2037.981 | | E(DIHE)=1579.230 E(IMPR)=233.968 E(VDW )=473.899 E(ELEC)=-15253.621 | | E(HARM)=0.000 E(CDIH)=15.843 E(NCS )=0.000 E(NOE )=34.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=442.591 E(kin)=54.953 temperature=3.826 | | Etotal =439.719 grad(E)=0.659 E(BOND)=79.963 E(ANGL)=50.895 | | E(DIHE)=78.371 E(IMPR)=20.976 E(VDW )=114.307 E(ELEC)=294.656 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=7.654 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1792.071 E(kin)=7153.064 temperature=498.075 | | Etotal =-8945.134 grad(E)=34.818 E(BOND)=2262.602 E(ANGL)=1971.728 | | E(DIHE)=1507.918 E(IMPR)=238.320 E(VDW )=354.569 E(ELEC)=-15333.776 | | E(HARM)=0.000 E(CDIH)=16.934 E(NCS )=0.000 E(NOE )=36.572 | | 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)=-1806.408 E(kin)=7178.500 temperature=499.846 | | Etotal =-8984.908 grad(E)=34.839 E(BOND)=2257.176 E(ANGL)=2022.761 | | E(DIHE)=1514.875 E(IMPR)=240.972 E(VDW )=405.361 E(ELEC)=-15478.113 | | E(HARM)=0.000 E(CDIH)=15.498 E(NCS )=0.000 E(NOE )=36.561 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.455 E(kin)=31.085 temperature=2.165 | | Etotal =31.012 grad(E)=0.145 E(BOND)=29.777 E(ANGL)=32.740 | | E(DIHE)=6.522 E(IMPR)=5.923 E(VDW )=18.052 E(ELEC)=49.952 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=5.859 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1378.197 E(kin)=7189.920 temperature=500.641 | | Etotal =-8568.117 grad(E)=35.399 E(BOND)=2328.946 E(ANGL)=2037.180 | | E(DIHE)=1575.843 E(IMPR)=234.336 E(VDW )=470.292 E(ELEC)=-15265.436 | | E(HARM)=0.000 E(CDIH)=15.825 E(NCS )=0.000 E(NOE )=34.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=442.457 E(kin)=54.028 temperature=3.762 | | Etotal =439.179 grad(E)=0.656 E(BOND)=79.940 E(ANGL)=50.218 | | E(DIHE)=77.636 E(IMPR)=20.521 E(VDW )=112.382 E(ELEC)=291.370 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=7.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1781.363 E(kin)=7150.750 temperature=497.913 | | Etotal =-8932.112 grad(E)=35.248 E(BOND)=2281.624 E(ANGL)=2014.991 | | E(DIHE)=1494.327 E(IMPR)=241.769 E(VDW )=208.593 E(ELEC)=-15222.575 | | E(HARM)=0.000 E(CDIH)=20.561 E(NCS )=0.000 E(NOE )=28.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1766.870 E(kin)=7180.872 temperature=500.011 | | Etotal =-8947.742 grad(E)=34.865 E(BOND)=2258.734 E(ANGL)=2012.845 | | E(DIHE)=1492.911 E(IMPR)=240.280 E(VDW )=251.659 E(ELEC)=-15255.053 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=34.363 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.498 E(kin)=37.648 temperature=2.621 | | Etotal =42.106 grad(E)=0.281 E(BOND)=36.509 E(ANGL)=23.395 | | E(DIHE)=5.723 E(IMPR)=4.795 E(VDW )=44.969 E(ELEC)=31.328 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=3.609 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1397.631 E(kin)=7189.467 temperature=500.609 | | Etotal =-8587.099 grad(E)=35.372 E(BOND)=2325.435 E(ANGL)=2035.963 | | E(DIHE)=1571.696 E(IMPR)=234.633 E(VDW )=459.360 E(ELEC)=-15264.917 | | E(HARM)=0.000 E(CDIH)=15.860 E(NCS )=0.000 E(NOE )=34.871 | | 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 1000 steps ----------------------- | E(kin)+E(total)=439.520 E(kin)=53.365 temperature=3.716 | | Etotal =436.083 grad(E)=0.653 E(BOND)=79.823 E(ANGL)=49.511 | | E(DIHE)=77.810 E(IMPR)=20.072 E(VDW )=119.875 E(ELEC)=284.088 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=7.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1939.007 E(kin)=7207.892 temperature=501.892 | | Etotal =-9146.899 grad(E)=34.609 E(BOND)=2249.380 E(ANGL)=2000.507 | | E(DIHE)=1505.958 E(IMPR)=263.308 E(VDW )=328.197 E(ELEC)=-15541.236 | | E(HARM)=0.000 E(CDIH)=16.228 E(NCS )=0.000 E(NOE )=30.758 | | 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)=-1845.127 E(kin)=7201.184 temperature=501.425 | | Etotal =-9046.310 grad(E)=34.716 E(BOND)=2245.661 E(ANGL)=2028.283 | | E(DIHE)=1506.035 E(IMPR)=248.297 E(VDW )=309.081 E(ELEC)=-15431.333 | | E(HARM)=0.000 E(CDIH)=15.042 E(NCS )=0.000 E(NOE )=32.623 | | 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)=55.599 E(kin)=31.808 temperature=2.215 | | Etotal =68.289 grad(E)=0.194 E(BOND)=39.231 E(ANGL)=39.251 | | E(DIHE)=7.605 E(IMPR)=6.617 E(VDW )=34.935 E(ELEC)=86.208 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1418.940 E(kin)=7190.025 temperature=500.648 | | Etotal =-8608.966 grad(E)=35.341 E(BOND)=2321.636 E(ANGL)=2035.597 | | E(DIHE)=1568.569 E(IMPR)=235.284 E(VDW )=452.204 E(ELEC)=-15272.841 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=34.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=439.555 E(kin)=52.599 temperature=3.663 | | Etotal =436.919 grad(E)=0.653 E(BOND)=80.188 E(ANGL)=49.098 | | E(DIHE)=77.229 E(IMPR)=19.856 E(VDW )=121.524 E(ELEC)=280.130 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=7.350 | | 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 578237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1876.438 E(kin)=7163.348 temperature=498.791 | | Etotal =-9039.786 grad(E)=34.511 E(BOND)=2237.113 E(ANGL)=1999.902 | | E(DIHE)=1533.184 E(IMPR)=227.362 E(VDW )=255.262 E(ELEC)=-15349.378 | | E(HARM)=0.000 E(CDIH)=16.551 E(NCS )=0.000 E(NOE )=40.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1979.836 E(kin)=7171.003 temperature=499.324 | | Etotal =-9150.839 grad(E)=34.523 E(BOND)=2232.401 E(ANGL)=2026.609 | | E(DIHE)=1513.144 E(IMPR)=240.669 E(VDW )=314.208 E(ELEC)=-15525.380 | | E(HARM)=0.000 E(CDIH)=13.784 E(NCS )=0.000 E(NOE )=33.725 | | 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)=50.560 E(kin)=46.491 temperature=3.237 | | Etotal =75.144 grad(E)=0.239 E(BOND)=29.248 E(ANGL)=28.597 | | E(DIHE)=9.015 E(IMPR)=10.132 E(VDW )=18.908 E(ELEC)=80.215 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=4.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1444.436 E(kin)=7189.161 temperature=500.588 | | Etotal =-8633.596 grad(E)=35.304 E(BOND)=2317.580 E(ANGL)=2035.189 | | E(DIHE)=1566.050 E(IMPR)=235.529 E(VDW )=445.932 E(ELEC)=-15284.320 | | E(HARM)=0.000 E(CDIH)=15.728 E(NCS )=0.000 E(NOE )=34.717 | | 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 1100 steps ----------------------- | E(kin)+E(total)=445.188 E(kin)=52.486 temperature=3.655 | | Etotal =441.834 grad(E)=0.663 E(BOND)=80.761 E(ANGL)=48.391 | | E(DIHE)=76.356 E(IMPR)=19.551 E(VDW )=122.226 E(ELEC)=279.223 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1951.378 E(kin)=7189.610 temperature=500.619 | | Etotal =-9140.988 grad(E)=34.371 E(BOND)=2297.532 E(ANGL)=1902.707 | | E(DIHE)=1496.546 E(IMPR)=227.314 E(VDW )=186.539 E(ELEC)=-15301.236 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.788 E(kin)=7190.516 temperature=500.683 | | Etotal =-9085.305 grad(E)=34.713 E(BOND)=2239.840 E(ANGL)=1979.598 | | E(DIHE)=1519.773 E(IMPR)=229.514 E(VDW )=261.686 E(ELEC)=-15359.214 | | E(HARM)=0.000 E(CDIH)=15.298 E(NCS )=0.000 E(NOE )=28.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.478 E(kin)=37.739 temperature=2.628 | | Etotal =47.336 grad(E)=0.216 E(BOND)=35.514 E(ANGL)=33.585 | | E(DIHE)=10.416 E(IMPR)=4.140 E(VDW )=48.592 E(ELEC)=41.061 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=5.802 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1464.016 E(kin)=7189.220 temperature=500.592 | | Etotal =-8653.236 grad(E)=35.278 E(BOND)=2314.200 E(ANGL)=2032.772 | | E(DIHE)=1564.038 E(IMPR)=235.267 E(VDW )=437.921 E(ELEC)=-15287.577 | | E(HARM)=0.000 E(CDIH)=15.710 E(NCS )=0.000 E(NOE )=34.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=445.020 E(kin)=51.933 temperature=3.616 | | Etotal =441.942 grad(E)=0.661 E(BOND)=80.900 E(ANGL)=49.168 | | E(DIHE)=75.303 E(IMPR)=19.180 E(VDW )=125.714 E(ELEC)=273.646 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1933.599 E(kin)=7251.350 temperature=504.918 | | Etotal =-9184.948 grad(E)=34.083 E(BOND)=2244.441 E(ANGL)=1926.537 | | E(DIHE)=1520.161 E(IMPR)=218.075 E(VDW )=264.855 E(ELEC)=-15409.729 | | E(HARM)=0.000 E(CDIH)=20.975 E(NCS )=0.000 E(NOE )=29.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1896.846 E(kin)=7179.677 temperature=499.928 | | Etotal =-9076.522 grad(E)=34.658 E(BOND)=2244.085 E(ANGL)=1987.372 | | E(DIHE)=1506.761 E(IMPR)=228.919 E(VDW )=292.626 E(ELEC)=-15379.690 | | E(HARM)=0.000 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=28.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.345 E(kin)=44.824 temperature=3.121 | | Etotal =50.924 grad(E)=0.348 E(BOND)=29.114 E(ANGL)=44.681 | | E(DIHE)=5.553 E(IMPR)=6.211 E(VDW )=48.805 E(ELEC)=37.969 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=4.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1482.051 E(kin)=7188.822 temperature=500.565 | | Etotal =-8670.873 grad(E)=35.252 E(BOND)=2311.279 E(ANGL)=2030.880 | | E(DIHE)=1561.651 E(IMPR)=235.003 E(VDW )=431.867 E(ELEC)=-15291.415 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=34.166 | | 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 1200 steps ----------------------- | E(kin)+E(total)=444.190 E(kin)=51.692 temperature=3.599 | | Etotal =440.951 grad(E)=0.662 E(BOND)=80.646 E(ANGL)=49.822 | | E(DIHE)=74.609 E(IMPR)=18.862 E(VDW )=126.838 E(ELEC)=268.628 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=7.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1840.067 E(kin)=7211.512 temperature=502.144 | | Etotal =-9051.579 grad(E)=34.894 E(BOND)=2249.912 E(ANGL)=2032.514 | | E(DIHE)=1482.860 E(IMPR)=218.116 E(VDW )=223.898 E(ELEC)=-15306.990 | | E(HARM)=0.000 E(CDIH)=12.643 E(NCS )=0.000 E(NOE )=35.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1872.852 E(kin)=7170.206 temperature=499.268 | | Etotal =-9043.058 grad(E)=34.639 E(BOND)=2247.785 E(ANGL)=2031.590 | | E(DIHE)=1511.562 E(IMPR)=226.966 E(VDW )=282.011 E(ELEC)=-15392.700 | | E(HARM)=0.000 E(CDIH)=17.086 E(NCS )=0.000 E(NOE )=32.642 | | 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)=32.590 E(kin)=43.897 temperature=3.057 | | Etotal =50.005 grad(E)=0.378 E(BOND)=35.859 E(ANGL)=34.302 | | E(DIHE)=13.250 E(IMPR)=5.572 E(VDW )=35.658 E(ELEC)=42.538 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1497.683 E(kin)=7188.077 temperature=500.513 | | Etotal =-8685.760 grad(E)=35.228 E(BOND)=2308.739 E(ANGL)=2030.908 | | E(DIHE)=1559.648 E(IMPR)=234.681 E(VDW )=425.873 E(ELEC)=-15295.466 | | E(HARM)=0.000 E(CDIH)=15.752 E(NCS )=0.000 E(NOE )=34.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=441.950 E(kin)=51.532 temperature=3.588 | | Etotal =438.268 grad(E)=0.664 E(BOND)=80.311 E(ANGL)=49.295 | | E(DIHE)=73.805 E(IMPR)=18.581 E(VDW )=127.896 E(ELEC)=264.085 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1823.399 E(kin)=7129.606 temperature=496.441 | | Etotal =-8953.005 grad(E)=34.922 E(BOND)=2231.437 E(ANGL)=2052.790 | | E(DIHE)=1493.360 E(IMPR)=235.988 E(VDW )=174.879 E(ELEC)=-15175.182 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=22.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1863.657 E(kin)=7176.686 temperature=499.719 | | Etotal =-9040.343 grad(E)=34.615 E(BOND)=2240.450 E(ANGL)=1980.153 | | E(DIHE)=1482.841 E(IMPR)=233.807 E(VDW )=228.774 E(ELEC)=-15247.640 | | E(HARM)=0.000 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=27.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.288 E(kin)=54.737 temperature=3.811 | | Etotal =76.443 grad(E)=0.240 E(BOND)=31.221 E(ANGL)=38.513 | | E(DIHE)=7.853 E(IMPR)=8.663 E(VDW )=58.712 E(ELEC)=87.669 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=5.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1511.759 E(kin)=7187.639 temperature=500.482 | | Etotal =-8699.398 grad(E)=35.204 E(BOND)=2306.112 E(ANGL)=2028.956 | | E(DIHE)=1556.694 E(IMPR)=234.648 E(VDW )=418.292 E(ELEC)=-15293.627 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=33.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=439.189 E(kin)=51.705 temperature=3.600 | | Etotal =435.392 grad(E)=0.664 E(BOND)=80.073 E(ANGL)=49.889 | | E(DIHE)=73.880 E(IMPR)=18.300 E(VDW )=131.520 E(ELEC)=259.690 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=7.262 | | 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 578321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1878.979 E(kin)=7217.978 temperature=502.595 | | Etotal =-9096.957 grad(E)=34.964 E(BOND)=2281.369 E(ANGL)=1986.380 | | E(DIHE)=1479.099 E(IMPR)=211.916 E(VDW )=280.924 E(ELEC)=-15381.581 | | E(HARM)=0.000 E(CDIH)=17.028 E(NCS )=0.000 E(NOE )=27.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1828.188 E(kin)=7189.895 temperature=500.639 | | Etotal =-9018.083 grad(E)=34.731 E(BOND)=2251.228 E(ANGL)=2015.721 | | E(DIHE)=1499.203 E(IMPR)=222.159 E(VDW )=213.642 E(ELEC)=-15263.687 | | E(HARM)=0.000 E(CDIH)=17.333 E(NCS )=0.000 E(NOE )=26.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.982 E(kin)=34.558 temperature=2.406 | | Etotal =45.868 grad(E)=0.212 E(BOND)=26.073 E(ANGL)=33.900 | | E(DIHE)=8.081 E(IMPR)=9.536 E(VDW )=19.517 E(ELEC)=36.012 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=4.504 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1523.478 E(kin)=7187.723 temperature=500.488 | | Etotal =-8711.201 grad(E)=35.187 E(BOND)=2304.080 E(ANGL)=2028.466 | | E(DIHE)=1554.564 E(IMPR)=234.185 E(VDW )=410.712 E(ELEC)=-15292.518 | | E(HARM)=0.000 E(CDIH)=15.723 E(NCS )=0.000 E(NOE )=33.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=435.129 E(kin)=51.175 temperature=3.563 | | Etotal =431.561 grad(E)=0.659 E(BOND)=79.416 E(ANGL)=49.452 | | E(DIHE)=73.324 E(IMPR)=18.205 E(VDW )=134.777 E(ELEC)=254.992 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=7.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1998.537 E(kin)=7118.412 temperature=495.662 | | Etotal =-9116.949 grad(E)=34.942 E(BOND)=2283.056 E(ANGL)=2008.042 | | E(DIHE)=1473.831 E(IMPR)=225.191 E(VDW )=194.037 E(ELEC)=-15369.965 | | E(HARM)=0.000 E(CDIH)=24.342 E(NCS )=0.000 E(NOE )=44.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1960.024 E(kin)=7193.156 temperature=500.866 | | Etotal =-9153.180 grad(E)=34.601 E(BOND)=2242.153 E(ANGL)=1978.677 | | E(DIHE)=1487.917 E(IMPR)=214.753 E(VDW )=257.610 E(ELEC)=-15381.275 | | E(HARM)=0.000 E(CDIH)=16.762 E(NCS )=0.000 E(NOE )=30.222 | | 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)=30.071 E(kin)=42.033 temperature=2.927 | | Etotal =46.345 grad(E)=0.340 E(BOND)=36.992 E(ANGL)=34.678 | | E(DIHE)=8.588 E(IMPR)=7.716 E(VDW )=45.983 E(ELEC)=31.381 | | E(HARM)=0.000 E(CDIH)=3.369 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 1400 steps ----------------------------- | E(kin)+E(total)=-1539.069 E(kin)=7187.917 temperature=500.501 | | Etotal =-8726.986 grad(E)=35.166 E(BOND)=2301.868 E(ANGL)=2026.688 | | E(DIHE)=1552.184 E(IMPR)=233.491 E(VDW )=405.244 E(ELEC)=-15295.688 | | E(HARM)=0.000 E(CDIH)=15.760 E(NCS )=0.000 E(NOE )=33.466 | | 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 1400 steps ----------------------- | E(kin)+E(total)=434.938 E(kin)=50.886 temperature=3.543 | | Etotal =431.738 grad(E)=0.659 E(BOND)=79.137 E(ANGL)=49.865 | | E(DIHE)=73.075 E(IMPR)=18.295 E(VDW )=135.642 E(ELEC)=251.008 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=7.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1935.128 E(kin)=7148.456 temperature=497.754 | | Etotal =-9083.584 grad(E)=34.857 E(BOND)=2223.217 E(ANGL)=2047.945 | | E(DIHE)=1489.757 E(IMPR)=228.124 E(VDW )=284.989 E(ELEC)=-15395.260 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=20.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.419 E(kin)=7173.456 temperature=499.495 | | Etotal =-9128.875 grad(E)=34.630 E(BOND)=2237.754 E(ANGL)=2001.774 | | E(DIHE)=1494.201 E(IMPR)=228.721 E(VDW )=268.106 E(ELEC)=-15402.764 | | E(HARM)=0.000 E(CDIH)=16.353 E(NCS )=0.000 E(NOE )=26.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.440 E(kin)=39.180 temperature=2.728 | | Etotal =40.621 grad(E)=0.323 E(BOND)=33.615 E(ANGL)=38.645 | | E(DIHE)=7.270 E(IMPR)=5.084 E(VDW )=27.168 E(ELEC)=19.909 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=6.522 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1553.426 E(kin)=7187.418 temperature=500.467 | | Etotal =-8740.844 grad(E)=35.147 E(BOND)=2299.657 E(ANGL)=2025.829 | | E(DIHE)=1550.185 E(IMPR)=233.327 E(VDW )=400.515 E(ELEC)=-15299.380 | | E(HARM)=0.000 E(CDIH)=15.781 E(NCS )=0.000 E(NOE )=33.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=434.085 E(kin)=50.597 temperature=3.523 | | Etotal =430.586 grad(E)=0.658 E(BOND)=78.883 E(ANGL)=49.728 | | E(DIHE)=72.592 E(IMPR)=18.023 E(VDW )=135.706 E(ELEC)=247.443 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1855.461 E(kin)=7216.645 temperature=502.502 | | Etotal =-9072.106 grad(E)=34.321 E(BOND)=2242.093 E(ANGL)=2009.659 | | E(DIHE)=1480.012 E(IMPR)=228.381 E(VDW )=194.867 E(ELEC)=-15268.863 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=30.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.686 E(kin)=7171.047 temperature=499.327 | | Etotal =-9084.732 grad(E)=34.671 E(BOND)=2243.275 E(ANGL)=2039.128 | | E(DIHE)=1476.614 E(IMPR)=222.359 E(VDW )=253.172 E(ELEC)=-15363.807 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=27.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.892 E(kin)=40.777 temperature=2.839 | | Etotal =54.754 grad(E)=0.267 E(BOND)=33.105 E(ANGL)=39.540 | | E(DIHE)=6.719 E(IMPR)=6.586 E(VDW )=36.214 E(ELEC)=68.877 | | E(HARM)=0.000 E(CDIH)=4.647 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1565.435 E(kin)=7186.872 temperature=500.429 | | Etotal =-8752.307 grad(E)=35.131 E(BOND)=2297.778 E(ANGL)=2026.272 | | E(DIHE)=1547.732 E(IMPR)=232.961 E(VDW )=395.604 E(ELEC)=-15301.528 | | E(HARM)=0.000 E(CDIH)=15.820 E(NCS )=0.000 E(NOE )=33.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=431.705 E(kin)=50.386 temperature=3.508 | | Etotal =427.943 grad(E)=0.654 E(BOND)=78.448 E(ANGL)=49.480 | | E(DIHE)=72.594 E(IMPR)=17.870 E(VDW )=136.181 E(ELEC)=243.883 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1802.691 E(kin)=7182.213 temperature=500.104 | | Etotal =-8984.904 grad(E)=34.489 E(BOND)=2293.590 E(ANGL)=1960.037 | | E(DIHE)=1486.626 E(IMPR)=221.720 E(VDW )=311.362 E(ELEC)=-15308.993 | | E(HARM)=0.000 E(CDIH)=24.504 E(NCS )=0.000 E(NOE )=26.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.138 E(kin)=7173.910 temperature=499.526 | | Etotal =-9003.047 grad(E)=34.743 E(BOND)=2251.921 E(ANGL)=2019.665 | | E(DIHE)=1484.759 E(IMPR)=225.995 E(VDW )=294.392 E(ELEC)=-15325.630 | | E(HARM)=0.000 E(CDIH)=19.383 E(NCS )=0.000 E(NOE )=26.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.586 E(kin)=36.833 temperature=2.565 | | Etotal =42.422 grad(E)=0.300 E(BOND)=37.550 E(ANGL)=44.744 | | E(DIHE)=7.611 E(IMPR)=5.662 E(VDW )=40.656 E(ELEC)=29.351 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=3.630 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1573.941 E(kin)=7186.454 temperature=500.400 | | Etotal =-8760.396 grad(E)=35.119 E(BOND)=2296.298 E(ANGL)=2026.059 | | E(DIHE)=1545.701 E(IMPR)=232.736 E(VDW )=392.339 E(ELEC)=-15302.305 | | E(HARM)=0.000 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=32.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=427.249 E(kin)=50.059 temperature=3.486 | | Etotal =423.377 grad(E)=0.649 E(BOND)=77.889 E(ANGL)=49.348 | | E(DIHE)=72.288 E(IMPR)=17.651 E(VDW )=135.352 E(ELEC)=240.013 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=7.363 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1971.323 E(kin)=7207.439 temperature=501.861 | | Etotal =-9178.762 grad(E)=34.438 E(BOND)=2287.664 E(ANGL)=1967.316 | | E(DIHE)=1444.861 E(IMPR)=220.627 E(VDW )=233.945 E(ELEC)=-15390.777 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=38.462 | | 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)=-1832.781 E(kin)=7202.506 temperature=501.517 | | Etotal =-9035.286 grad(E)=34.750 E(BOND)=2256.371 E(ANGL)=2020.996 | | E(DIHE)=1468.668 E(IMPR)=229.977 E(VDW )=293.260 E(ELEC)=-15349.076 | | E(HARM)=0.000 E(CDIH)=16.187 E(NCS )=0.000 E(NOE )=28.330 | | 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)=50.424 E(kin)=39.089 temperature=2.722 | | Etotal =77.556 grad(E)=0.278 E(BOND)=37.392 E(ANGL)=29.188 | | E(DIHE)=13.148 E(IMPR)=6.828 E(VDW )=21.198 E(ELEC)=52.179 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1582.030 E(kin)=7186.956 temperature=500.435 | | Etotal =-8768.986 grad(E)=35.107 E(BOND)=2295.051 E(ANGL)=2025.901 | | E(DIHE)=1543.294 E(IMPR)=232.650 E(VDW )=389.243 E(ELEC)=-15303.767 | | E(HARM)=0.000 E(CDIH)=15.943 E(NCS )=0.000 E(NOE )=32.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=423.019 E(kin)=49.831 temperature=3.470 | | Etotal =419.669 grad(E)=0.644 E(BOND)=77.259 E(ANGL)=48.852 | | E(DIHE)=72.438 E(IMPR)=17.422 E(VDW )=134.384 E(ELEC)=236.553 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=7.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1913.018 E(kin)=7142.815 temperature=497.361 | | Etotal =-9055.833 grad(E)=34.827 E(BOND)=2306.670 E(ANGL)=2025.747 | | E(DIHE)=1439.980 E(IMPR)=224.613 E(VDW )=221.992 E(ELEC)=-15322.065 | | E(HARM)=0.000 E(CDIH)=11.396 E(NCS )=0.000 E(NOE )=35.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.589 E(kin)=7172.958 temperature=499.460 | | Etotal =-9089.547 grad(E)=34.611 E(BOND)=2238.564 E(ANGL)=2005.551 | | E(DIHE)=1453.108 E(IMPR)=214.485 E(VDW )=248.770 E(ELEC)=-15296.634 | | E(HARM)=0.000 E(CDIH)=15.243 E(NCS )=0.000 E(NOE )=31.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.079 E(kin)=40.926 temperature=2.850 | | Etotal =45.221 grad(E)=0.267 E(BOND)=34.555 E(ANGL)=36.344 | | E(DIHE)=10.748 E(IMPR)=5.137 E(VDW )=20.844 E(ELEC)=36.322 | | E(HARM)=0.000 E(CDIH)=6.016 E(NCS )=0.000 E(NOE )=3.878 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1592.168 E(kin)=7186.532 temperature=500.405 | | Etotal =-8778.700 grad(E)=35.092 E(BOND)=2293.339 E(ANGL)=2025.284 | | E(DIHE)=1540.561 E(IMPR)=232.100 E(VDW )=384.986 E(ELEC)=-15303.550 | | E(HARM)=0.000 E(CDIH)=15.921 E(NCS )=0.000 E(NOE )=32.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=420.524 E(kin)=49.642 temperature=3.457 | | Etotal =416.973 grad(E)=0.642 E(BOND)=76.929 E(ANGL)=48.646 | | E(DIHE)=73.012 E(IMPR)=17.459 E(VDW )=134.554 E(ELEC)=233.030 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=7.306 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1887.339 E(kin)=7126.197 temperature=496.204 | | Etotal =-9013.536 grad(E)=35.029 E(BOND)=2273.242 E(ANGL)=2037.364 | | E(DIHE)=1467.020 E(IMPR)=212.649 E(VDW )=206.773 E(ELEC)=-15262.079 | | E(HARM)=0.000 E(CDIH)=22.401 E(NCS )=0.000 E(NOE )=29.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1915.289 E(kin)=7177.204 temperature=499.756 | | Etotal =-9092.494 grad(E)=34.647 E(BOND)=2241.907 E(ANGL)=1991.381 | | E(DIHE)=1463.896 E(IMPR)=213.625 E(VDW )=218.327 E(ELEC)=-15266.967 | | E(HARM)=0.000 E(CDIH)=15.307 E(NCS )=0.000 E(NOE )=30.030 | | 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)=20.365 E(kin)=33.553 temperature=2.336 | | Etotal =40.330 grad(E)=0.263 E(BOND)=28.579 E(ANGL)=34.853 | | E(DIHE)=7.434 E(IMPR)=8.853 E(VDW )=10.811 E(ELEC)=32.538 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=4.878 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1601.672 E(kin)=7186.257 temperature=500.386 | | Etotal =-8787.929 grad(E)=35.079 E(BOND)=2291.826 E(ANGL)=2024.287 | | E(DIHE)=1538.306 E(IMPR)=231.556 E(VDW )=380.084 E(ELEC)=-15302.474 | | E(HARM)=0.000 E(CDIH)=15.903 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=417.890 E(kin)=49.270 temperature=3.431 | | Etotal =414.260 grad(E)=0.638 E(BOND)=76.443 E(ANGL)=48.635 | | E(DIHE)=73.099 E(IMPR)=17.547 E(VDW )=135.531 E(ELEC)=229.729 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=7.259 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1871.471 E(kin)=7123.215 temperature=495.996 | | Etotal =-8994.687 grad(E)=34.824 E(BOND)=2261.570 E(ANGL)=2106.459 | | E(DIHE)=1465.003 E(IMPR)=234.641 E(VDW )=162.205 E(ELEC)=-15272.084 | | E(HARM)=0.000 E(CDIH)=18.322 E(NCS )=0.000 E(NOE )=29.199 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1874.813 E(kin)=7178.185 temperature=499.824 | | Etotal =-9052.999 grad(E)=34.772 E(BOND)=2246.635 E(ANGL)=2003.753 | | E(DIHE)=1465.375 E(IMPR)=216.274 E(VDW )=186.529 E(ELEC)=-15220.765 | | E(HARM)=0.000 E(CDIH)=17.189 E(NCS )=0.000 E(NOE )=32.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.597 E(kin)=36.435 temperature=2.537 | | Etotal =39.811 grad(E)=0.184 E(BOND)=35.233 E(ANGL)=35.857 | | E(DIHE)=5.229 E(IMPR)=8.866 E(VDW )=25.719 E(ELEC)=34.316 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=5.141 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1609.476 E(kin)=7186.027 temperature=500.370 | | Etotal =-8795.503 grad(E)=35.070 E(BOND)=2290.535 E(ANGL)=2023.700 | | E(DIHE)=1536.222 E(IMPR)=231.120 E(VDW )=374.554 E(ELEC)=-15300.140 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=32.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=414.401 E(kin)=48.968 temperature=3.410 | | Etotal =410.736 grad(E)=0.632 E(BOND)=75.952 E(ANGL)=48.438 | | E(DIHE)=73.070 E(IMPR)=17.545 E(VDW )=137.486 E(ELEC)=226.906 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=7.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1870.385 E(kin)=7126.842 temperature=496.249 | | Etotal =-8997.226 grad(E)=35.284 E(BOND)=2314.745 E(ANGL)=2020.070 | | E(DIHE)=1464.604 E(IMPR)=197.117 E(VDW )=181.244 E(ELEC)=-15218.485 | | E(HARM)=0.000 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=29.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.227 E(kin)=7181.828 temperature=500.077 | | Etotal =-9061.055 grad(E)=34.913 E(BOND)=2256.125 E(ANGL)=2009.673 | | E(DIHE)=1465.828 E(IMPR)=204.695 E(VDW )=146.131 E(ELEC)=-15189.572 | | E(HARM)=0.000 E(CDIH)=18.964 E(NCS )=0.000 E(NOE )=27.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.952 E(kin)=49.168 temperature=3.424 | | Etotal =60.189 grad(E)=0.336 E(BOND)=53.172 E(ANGL)=39.499 | | E(DIHE)=6.543 E(IMPR)=10.531 E(VDW )=24.647 E(ELEC)=35.641 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=2.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1616.969 E(kin)=7185.910 temperature=500.362 | | Etotal =-8802.879 grad(E)=35.066 E(BOND)=2289.579 E(ANGL)=2023.311 | | E(DIHE)=1534.267 E(IMPR)=230.386 E(VDW )=368.209 E(ELEC)=-15297.069 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=32.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=411.051 E(kin)=48.978 temperature=3.410 | | Etotal =407.459 grad(E)=0.626 E(BOND)=75.624 E(ANGL)=48.267 | | E(DIHE)=72.978 E(IMPR)=17.923 E(VDW )=140.724 E(ELEC)=224.548 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=7.180 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1835.165 E(kin)=7201.589 temperature=501.454 | | Etotal =-9036.754 grad(E)=34.941 E(BOND)=2207.381 E(ANGL)=2004.087 | | E(DIHE)=1453.555 E(IMPR)=201.492 E(VDW )=209.590 E(ELEC)=-15159.924 | | E(HARM)=0.000 E(CDIH)=11.368 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1855.934 E(kin)=7178.284 temperature=499.831 | | Etotal =-9034.218 grad(E)=34.959 E(BOND)=2263.666 E(ANGL)=1985.193 | | E(DIHE)=1469.788 E(IMPR)=203.384 E(VDW )=225.196 E(ELEC)=-15224.886 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=28.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.239 E(kin)=39.056 temperature=2.720 | | Etotal =42.520 grad(E)=0.304 E(BOND)=37.904 E(ANGL)=27.773 | | E(DIHE)=9.075 E(IMPR)=7.056 E(VDW )=27.328 E(ELEC)=45.205 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=3.133 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1623.427 E(kin)=7185.704 temperature=500.347 | | Etotal =-8809.132 grad(E)=35.063 E(BOND)=2288.879 E(ANGL)=2022.281 | | E(DIHE)=1532.524 E(IMPR)=229.656 E(VDW )=364.344 E(ELEC)=-15295.118 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=32.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=407.318 E(kin)=48.753 temperature=3.395 | | Etotal =403.722 grad(E)=0.620 E(BOND)=74.973 E(ANGL)=48.226 | | E(DIHE)=72.756 E(IMPR)=18.250 E(VDW )=140.805 E(ELEC)=221.926 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=7.124 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1889.774 E(kin)=7199.433 temperature=501.303 | | Etotal =-9089.207 grad(E)=34.690 E(BOND)=2218.633 E(ANGL)=1953.695 | | E(DIHE)=1480.905 E(IMPR)=213.121 E(VDW )=280.208 E(ELEC)=-15276.401 | | E(HARM)=0.000 E(CDIH)=17.350 E(NCS )=0.000 E(NOE )=23.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1837.733 E(kin)=7187.062 temperature=500.442 | | Etotal =-9024.795 grad(E)=34.868 E(BOND)=2256.788 E(ANGL)=1970.600 | | E(DIHE)=1467.438 E(IMPR)=206.746 E(VDW )=253.898 E(ELEC)=-15226.628 | | E(HARM)=0.000 E(CDIH)=16.340 E(NCS )=0.000 E(NOE )=30.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.167 E(kin)=40.707 temperature=2.834 | | Etotal =49.552 grad(E)=0.306 E(BOND)=40.154 E(ANGL)=34.027 | | E(DIHE)=10.406 E(IMPR)=4.573 E(VDW )=42.082 E(ELEC)=68.597 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=5.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1629.067 E(kin)=7185.740 temperature=500.350 | | Etotal =-8814.807 grad(E)=35.058 E(BOND)=2288.034 E(ANGL)=2020.921 | | E(DIHE)=1530.811 E(IMPR)=229.053 E(VDW )=361.437 E(ELEC)=-15293.315 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=32.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=403.400 E(kin)=48.558 temperature=3.381 | | Etotal =399.949 grad(E)=0.614 E(BOND)=74.443 E(ANGL)=48.616 | | E(DIHE)=72.564 E(IMPR)=18.393 E(VDW )=140.227 E(ELEC)=219.543 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=7.086 | | 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 575123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1898.242 E(kin)=7172.692 temperature=499.441 | | Etotal =-9070.934 grad(E)=34.619 E(BOND)=2218.019 E(ANGL)=1969.729 | | E(DIHE)=1448.741 E(IMPR)=226.849 E(VDW )=301.429 E(ELEC)=-15281.794 | | E(HARM)=0.000 E(CDIH)=16.372 E(NCS )=0.000 E(NOE )=29.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.196 E(kin)=7180.374 temperature=499.976 | | Etotal =-9074.570 grad(E)=34.791 E(BOND)=2253.844 E(ANGL)=2005.155 | | E(DIHE)=1460.523 E(IMPR)=209.930 E(VDW )=335.547 E(ELEC)=-15377.411 | | E(HARM)=0.000 E(CDIH)=13.223 E(NCS )=0.000 E(NOE )=24.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.933 E(kin)=29.850 temperature=2.078 | | Etotal =30.397 grad(E)=0.225 E(BOND)=26.487 E(ANGL)=29.307 | | E(DIHE)=9.564 E(IMPR)=5.949 E(VDW )=36.832 E(ELEC)=50.582 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=5.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1635.865 E(kin)=7185.602 temperature=500.340 | | Etotal =-8821.467 grad(E)=35.051 E(BOND)=2287.158 E(ANGL)=2020.516 | | E(DIHE)=1529.009 E(IMPR)=228.563 E(VDW )=360.774 E(ELEC)=-15295.472 | | E(HARM)=0.000 E(CDIH)=15.922 E(NCS )=0.000 E(NOE )=32.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=400.396 E(kin)=48.177 temperature=3.355 | | Etotal =396.947 grad(E)=0.609 E(BOND)=73.803 E(ANGL)=48.282 | | E(DIHE)=72.501 E(IMPR)=18.430 E(VDW )=138.604 E(ELEC)=217.268 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1921.388 E(kin)=7131.019 temperature=496.540 | | Etotal =-9052.407 grad(E)=34.699 E(BOND)=2258.624 E(ANGL)=1953.322 | | E(DIHE)=1463.311 E(IMPR)=221.244 E(VDW )=210.846 E(ELEC)=-15194.517 | | E(HARM)=0.000 E(CDIH)=12.343 E(NCS )=0.000 E(NOE )=22.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.955 E(kin)=7182.579 temperature=500.130 | | Etotal =-9101.534 grad(E)=34.771 E(BOND)=2253.065 E(ANGL)=1965.838 | | E(DIHE)=1462.386 E(IMPR)=209.567 E(VDW )=254.071 E(ELEC)=-15288.631 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=25.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.721 E(kin)=34.988 temperature=2.436 | | Etotal =37.514 grad(E)=0.264 E(BOND)=31.773 E(ANGL)=27.140 | | E(DIHE)=8.466 E(IMPR)=8.515 E(VDW )=20.334 E(ELEC)=34.835 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=4.242 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-1642.943 E(kin)=7185.527 temperature=500.335 | | Etotal =-8828.469 grad(E)=35.044 E(BOND)=2286.305 E(ANGL)=2019.149 | | E(DIHE)=1527.343 E(IMPR)=228.088 E(VDW )=358.106 E(ELEC)=-15295.301 | | E(HARM)=0.000 E(CDIH)=15.938 E(NCS )=0.000 E(NOE )=31.901 | | 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 2000 steps ----------------------- | E(kin)+E(total)=397.832 E(kin)=47.894 temperature=3.335 | | Etotal =394.430 grad(E)=0.604 E(BOND)=73.241 E(ANGL)=48.622 | | E(DIHE)=72.353 E(IMPR)=18.487 E(VDW )=137.908 E(ELEC)=214.609 | | E(HARM)=0.000 E(CDIH)=4.413 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4818 SELRPN: 0 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00201 -0.02132 -0.00124 ang. mom. [amu A/ps] : 122302.50072-115400.43485 -93640.62320 kin. ener. [Kcal/mol] : 0.13240 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 12538 exclusions, 4287 interactions(1-4) and 8251 GB exclusions NBONDS: found 578098 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)=-767.903 E(kin)=7208.111 temperature=501.908 | | Etotal =-7976.014 grad(E)=34.201 E(BOND)=2214.646 E(ANGL)=2009.656 | | E(DIHE)=2438.852 E(IMPR)=309.741 E(VDW )=210.846 E(ELEC)=-15194.517 | | E(HARM)=0.000 E(CDIH)=12.343 E(NCS )=0.000 E(NOE )=22.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1034.355 E(kin)=7203.966 temperature=501.619 | | Etotal =-8238.322 grad(E)=34.406 E(BOND)=2213.243 E(ANGL)=1963.161 | | E(DIHE)=2309.335 E(IMPR)=255.895 E(VDW )=225.351 E(ELEC)=-15239.205 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=23.151 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-832.710 E(kin)=7214.283 temperature=502.337 | | Etotal =-8046.994 grad(E)=35.193 E(BOND)=2265.767 E(ANGL)=2049.544 | | E(DIHE)=2335.866 E(IMPR)=269.251 E(VDW )=242.190 E(ELEC)=-15255.939 | | E(HARM)=0.000 E(CDIH)=16.855 E(NCS )=0.000 E(NOE )=29.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.874 E(kin)=69.487 temperature=4.838 | | Etotal =127.625 grad(E)=0.597 E(BOND)=42.502 E(ANGL)=60.712 | | E(DIHE)=39.295 E(IMPR)=12.352 E(VDW )=35.820 E(ELEC)=35.714 | | E(HARM)=0.000 E(CDIH)=5.856 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1030.287 E(kin)=7117.425 temperature=495.593 | | Etotal =-8147.712 grad(E)=35.308 E(BOND)=2230.149 E(ANGL)=2018.621 | | E(DIHE)=2298.633 E(IMPR)=251.864 E(VDW )=316.283 E(ELEC)=-15308.531 | | E(HARM)=0.000 E(CDIH)=15.505 E(NCS )=0.000 E(NOE )=29.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1066.256 E(kin)=7180.329 temperature=499.973 | | Etotal =-8246.584 grad(E)=34.979 E(BOND)=2236.691 E(ANGL)=2007.041 | | E(DIHE)=2303.259 E(IMPR)=253.229 E(VDW )=280.356 E(ELEC)=-15368.099 | | E(HARM)=0.000 E(CDIH)=15.874 E(NCS )=0.000 E(NOE )=25.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.855 E(kin)=58.227 temperature=4.054 | | Etotal =67.517 grad(E)=0.419 E(BOND)=41.764 E(ANGL)=43.956 | | E(DIHE)=10.128 E(IMPR)=8.490 E(VDW )=35.293 E(ELEC)=43.045 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=3.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-949.483 E(kin)=7197.306 temperature=501.155 | | Etotal =-8146.789 grad(E)=35.086 E(BOND)=2251.229 E(ANGL)=2028.292 | | E(DIHE)=2319.562 E(IMPR)=261.240 E(VDW )=261.273 E(ELEC)=-15312.019 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=27.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.476 E(kin)=66.314 temperature=4.618 | | Etotal =142.767 grad(E)=0.527 E(BOND)=44.572 E(ANGL)=57.102 | | E(DIHE)=33.002 E(IMPR)=13.285 E(VDW )=40.354 E(ELEC)=68.623 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1021.352 E(kin)=7180.789 temperature=500.005 | | Etotal =-8202.141 grad(E)=34.959 E(BOND)=2210.803 E(ANGL)=1999.493 | | E(DIHE)=2316.720 E(IMPR)=241.345 E(VDW )=197.703 E(ELEC)=-15210.524 | | E(HARM)=0.000 E(CDIH)=15.119 E(NCS )=0.000 E(NOE )=27.199 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-975.992 E(kin)=7180.372 temperature=499.976 | | Etotal =-8156.364 grad(E)=35.157 E(BOND)=2248.666 E(ANGL)=1998.782 | | E(DIHE)=2302.253 E(IMPR)=249.723 E(VDW )=260.334 E(ELEC)=-15262.444 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=30.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.973 E(kin)=53.618 temperature=3.733 | | Etotal =68.323 grad(E)=0.219 E(BOND)=41.043 E(ANGL)=30.661 | | E(DIHE)=8.324 E(IMPR)=5.000 E(VDW )=28.521 E(ELEC)=42.977 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=5.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-958.319 E(kin)=7191.661 temperature=500.762 | | Etotal =-8149.981 grad(E)=35.110 E(BOND)=2250.375 E(ANGL)=2018.456 | | E(DIHE)=2313.792 E(IMPR)=257.401 E(VDW )=260.960 E(ELEC)=-15295.494 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=28.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.997 E(kin)=62.879 temperature=4.378 | | Etotal =123.145 grad(E)=0.449 E(BOND)=43.444 E(ANGL)=51.775 | | E(DIHE)=28.562 E(IMPR)=12.469 E(VDW )=36.837 E(ELEC)=65.584 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=5.429 | | 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 575061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-854.492 E(kin)=7218.265 temperature=502.615 | | Etotal =-8072.757 grad(E)=35.165 E(BOND)=2289.005 E(ANGL)=2046.800 | | E(DIHE)=2291.949 E(IMPR)=250.478 E(VDW )=197.462 E(ELEC)=-15192.902 | | E(HARM)=0.000 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=26.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-913.015 E(kin)=7162.061 temperature=498.701 | | Etotal =-8075.077 grad(E)=35.202 E(BOND)=2252.167 E(ANGL)=2044.524 | | E(DIHE)=2298.562 E(IMPR)=257.672 E(VDW )=219.775 E(ELEC)=-15196.144 | | E(HARM)=0.000 E(CDIH)=13.722 E(NCS )=0.000 E(NOE )=34.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.969 E(kin)=31.960 temperature=2.225 | | Etotal =46.348 grad(E)=0.155 E(BOND)=32.178 E(ANGL)=39.508 | | E(DIHE)=7.296 E(IMPR)=7.905 E(VDW )=24.079 E(ELEC)=39.784 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=5.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-946.993 E(kin)=7184.261 temperature=500.247 | | Etotal =-8131.255 grad(E)=35.133 E(BOND)=2250.823 E(ANGL)=2024.973 | | E(DIHE)=2309.985 E(IMPR)=257.469 E(VDW )=250.664 E(ELEC)=-15270.657 | | E(HARM)=0.000 E(CDIH)=15.631 E(NCS )=0.000 E(NOE )=29.858 | | 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 200 steps ----------------------- | E(kin)+E(total)=104.416 E(kin)=58.180 temperature=4.051 | | Etotal =113.853 grad(E)=0.399 E(BOND)=40.927 E(ANGL)=50.281 | | E(DIHE)=25.858 E(IMPR)=11.500 E(VDW )=38.480 E(ELEC)=73.975 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=6.201 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.01955 0.06405 -0.05153 ang. mom. [amu A/ps] : 98390.66113-157193.36125-123215.26181 kin. ener. [Kcal/mol] : 2.05539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-1181.572 E(kin)=6775.262 temperature=471.768 | | Etotal =-7956.834 grad(E)=34.640 E(BOND)=2245.427 E(ANGL)=2106.110 | | E(DIHE)=2291.949 E(IMPR)=350.670 E(VDW )=197.462 E(ELEC)=-15192.902 | | E(HARM)=0.000 E(CDIH)=18.129 E(NCS )=0.000 E(NOE )=26.321 | | 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 574428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1581.103 E(kin)=6728.496 temperature=468.512 | | Etotal =-8309.599 grad(E)=34.266 E(BOND)=2222.232 E(ANGL)=1893.922 | | E(DIHE)=2312.183 E(IMPR)=283.580 E(VDW )=154.832 E(ELEC)=-15228.464 | | E(HARM)=0.000 E(CDIH)=17.015 E(NCS )=0.000 E(NOE )=35.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1429.869 E(kin)=6868.952 temperature=478.292 | | Etotal =-8298.821 grad(E)=34.287 E(BOND)=2150.158 E(ANGL)=1934.592 | | E(DIHE)=2296.048 E(IMPR)=305.091 E(VDW )=134.978 E(ELEC)=-15170.369 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=37.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.698 E(kin)=65.717 temperature=4.576 | | Etotal =138.556 grad(E)=0.446 E(BOND)=45.659 E(ANGL)=83.513 | | E(DIHE)=11.737 E(IMPR)=17.308 E(VDW )=24.859 E(ELEC)=28.132 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=4.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1581.810 E(kin)=6803.638 temperature=473.744 | | Etotal =-8385.447 grad(E)=34.477 E(BOND)=2188.102 E(ANGL)=1870.802 | | E(DIHE)=2285.361 E(IMPR)=270.299 E(VDW )=210.946 E(ELEC)=-15250.012 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=29.826 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1548.184 E(kin)=6824.925 temperature=475.226 | | Etotal =-8373.109 grad(E)=34.173 E(BOND)=2144.685 E(ANGL)=1880.706 | | E(DIHE)=2299.626 E(IMPR)=278.695 E(VDW )=180.272 E(ELEC)=-15202.780 | | E(HARM)=0.000 E(CDIH)=14.725 E(NCS )=0.000 E(NOE )=30.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.492 E(kin)=44.818 temperature=3.121 | | Etotal =62.954 grad(E)=0.299 E(BOND)=47.170 E(ANGL)=27.581 | | E(DIHE)=7.442 E(IMPR)=10.297 E(VDW )=24.653 E(ELEC)=40.361 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=7.334 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1489.026 E(kin)=6846.939 temperature=476.759 | | Etotal =-8335.965 grad(E)=34.230 E(BOND)=2147.421 E(ANGL)=1907.649 | | E(DIHE)=2297.837 E(IMPR)=291.893 E(VDW )=157.625 E(ELEC)=-15186.574 | | E(HARM)=0.000 E(CDIH)=13.928 E(NCS )=0.000 E(NOE )=34.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.860 E(kin)=60.401 temperature=4.206 | | Etotal =113.843 grad(E)=0.384 E(BOND)=46.501 E(ANGL)=67.775 | | E(DIHE)=9.989 E(IMPR)=19.416 E(VDW )=33.552 E(ELEC)=38.378 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=7.007 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1521.593 E(kin)=6859.975 temperature=477.667 | | Etotal =-8381.568 grad(E)=34.129 E(BOND)=2101.508 E(ANGL)=1883.270 | | E(DIHE)=2291.695 E(IMPR)=288.327 E(VDW )=201.943 E(ELEC)=-15185.559 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=24.872 | | 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)=-1579.183 E(kin)=6814.853 temperature=474.525 | | Etotal =-8394.036 grad(E)=34.172 E(BOND)=2141.297 E(ANGL)=1900.025 | | E(DIHE)=2289.094 E(IMPR)=280.579 E(VDW )=173.931 E(ELEC)=-15221.544 | | E(HARM)=0.000 E(CDIH)=13.965 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.782 E(kin)=41.562 temperature=2.894 | | Etotal =57.478 grad(E)=0.253 E(BOND)=37.428 E(ANGL)=35.399 | | E(DIHE)=10.568 E(IMPR)=8.719 E(VDW )=29.851 E(ELEC)=25.028 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=5.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1519.079 E(kin)=6836.243 temperature=476.014 | | Etotal =-8355.322 grad(E)=34.210 E(BOND)=2145.380 E(ANGL)=1905.108 | | E(DIHE)=2294.923 E(IMPR)=288.122 E(VDW )=163.060 E(ELEC)=-15198.231 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=32.376 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.698 E(kin)=56.892 temperature=3.961 | | Etotal =102.425 grad(E)=0.347 E(BOND)=43.782 E(ANGL)=59.101 | | E(DIHE)=10.988 E(IMPR)=17.467 E(VDW )=33.266 E(ELEC)=38.242 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=7.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1470.665 E(kin)=6856.783 temperature=477.444 | | Etotal =-8327.448 grad(E)=34.502 E(BOND)=2133.826 E(ANGL)=1933.330 | | E(DIHE)=2315.793 E(IMPR)=274.018 E(VDW )=156.395 E(ELEC)=-15188.334 | | E(HARM)=0.000 E(CDIH)=17.127 E(NCS )=0.000 E(NOE )=30.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1506.084 E(kin)=6816.426 temperature=474.634 | | Etotal =-8322.510 grad(E)=34.233 E(BOND)=2159.035 E(ANGL)=1930.942 | | E(DIHE)=2320.798 E(IMPR)=282.966 E(VDW )=218.361 E(ELEC)=-15277.061 | | E(HARM)=0.000 E(CDIH)=14.942 E(NCS )=0.000 E(NOE )=27.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.519 E(kin)=39.401 temperature=2.744 | | Etotal =44.113 grad(E)=0.173 E(BOND)=41.433 E(ANGL)=31.619 | | E(DIHE)=9.251 E(IMPR)=11.854 E(VDW )=22.196 E(ELEC)=48.069 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=5.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1515.830 E(kin)=6831.289 temperature=475.669 | | Etotal =-8347.119 grad(E)=34.216 E(BOND)=2148.794 E(ANGL)=1911.566 | | E(DIHE)=2301.392 E(IMPR)=286.833 E(VDW )=176.885 E(ELEC)=-15217.938 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=31.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.725 E(kin)=53.752 temperature=3.743 | | Etotal =92.501 grad(E)=0.313 E(BOND)=43.610 E(ANGL)=54.725 | | E(DIHE)=15.411 E(IMPR)=16.400 E(VDW )=39.071 E(ELEC)=53.288 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=6.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00625 0.06213 -0.02855 ang. mom. [amu A/ps] : 12265.17806 37668.74241 12245.37215 kin. ener. [Kcal/mol] : 1.35705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-1722.616 E(kin)=6478.973 temperature=451.137 | | Etotal =-8201.588 grad(E)=34.091 E(BOND)=2092.342 E(ANGL)=1991.067 | | E(DIHE)=2315.793 E(IMPR)=383.626 E(VDW )=156.395 E(ELEC)=-15188.334 | | E(HARM)=0.000 E(CDIH)=17.127 E(NCS )=0.000 E(NOE )=30.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2079.195 E(kin)=6546.253 temperature=455.822 | | Etotal =-8625.448 grad(E)=33.391 E(BOND)=2022.591 E(ANGL)=1813.702 | | E(DIHE)=2293.170 E(IMPR)=317.465 E(VDW )=200.194 E(ELEC)=-15304.853 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=16.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.515 E(kin)=6506.923 temperature=453.083 | | Etotal =-8444.438 grad(E)=33.785 E(BOND)=2117.569 E(ANGL)=1860.737 | | E(DIHE)=2309.022 E(IMPR)=319.344 E(VDW )=219.042 E(ELEC)=-15312.143 | | E(HARM)=0.000 E(CDIH)=15.442 E(NCS )=0.000 E(NOE )=26.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.199 E(kin)=38.603 temperature=2.688 | | Etotal =117.676 grad(E)=0.239 E(BOND)=35.546 E(ANGL)=43.546 | | E(DIHE)=12.660 E(IMPR)=23.893 E(VDW )=18.035 E(ELEC)=53.777 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=3.035 | | 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 576686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2278.727 E(kin)=6532.649 temperature=454.875 | | Etotal =-8811.376 grad(E)=33.324 E(BOND)=1999.104 E(ANGL)=1743.608 | | E(DIHE)=2308.823 E(IMPR)=318.066 E(VDW )=281.121 E(ELEC)=-15497.358 | | E(HARM)=0.000 E(CDIH)=9.143 E(NCS )=0.000 E(NOE )=26.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2187.883 E(kin)=6488.997 temperature=451.835 | | Etotal =-8676.880 grad(E)=33.461 E(BOND)=2086.734 E(ANGL)=1800.165 | | E(DIHE)=2287.260 E(IMPR)=310.434 E(VDW )=217.301 E(ELEC)=-15417.936 | | E(HARM)=0.000 E(CDIH)=12.661 E(NCS )=0.000 E(NOE )=26.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.810 E(kin)=55.052 temperature=3.833 | | Etotal =65.999 grad(E)=0.423 E(BOND)=45.685 E(ANGL)=37.965 | | E(DIHE)=7.571 E(IMPR)=8.976 E(VDW )=30.305 E(ELEC)=62.036 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=5.848 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2062.699 E(kin)=6497.960 temperature=452.459 | | Etotal =-8560.659 grad(E)=33.623 E(BOND)=2102.151 E(ANGL)=1830.451 | | E(DIHE)=2298.141 E(IMPR)=314.889 E(VDW )=218.171 E(ELEC)=-15365.040 | | E(HARM)=0.000 E(CDIH)=14.051 E(NCS )=0.000 E(NOE )=26.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.922 E(kin)=48.382 temperature=3.369 | | Etotal =150.363 grad(E)=0.380 E(BOND)=43.738 E(ANGL)=50.853 | | E(DIHE)=15.073 E(IMPR)=18.589 E(VDW )=24.952 E(ELEC)=78.538 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2381.157 E(kin)=6394.017 temperature=445.221 | | Etotal =-8775.174 grad(E)=33.472 E(BOND)=2076.299 E(ANGL)=1788.907 | | E(DIHE)=2287.628 E(IMPR)=338.815 E(VDW )=275.390 E(ELEC)=-15595.972 | | E(HARM)=0.000 E(CDIH)=17.489 E(NCS )=0.000 E(NOE )=36.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2348.231 E(kin)=6471.848 temperature=450.641 | | Etotal =-8820.079 grad(E)=33.227 E(BOND)=2066.946 E(ANGL)=1742.108 | | E(DIHE)=2297.875 E(IMPR)=309.127 E(VDW )=296.615 E(ELEC)=-15575.528 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=29.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.721 E(kin)=45.365 temperature=3.159 | | Etotal =52.438 grad(E)=0.274 E(BOND)=35.731 E(ANGL)=26.563 | | E(DIHE)=11.620 E(IMPR)=12.035 E(VDW )=20.936 E(ELEC)=38.203 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=5.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2157.876 E(kin)=6489.256 temperature=451.853 | | Etotal =-8647.132 grad(E)=33.491 E(BOND)=2090.416 E(ANGL)=1801.003 | | E(DIHE)=2298.052 E(IMPR)=312.968 E(VDW )=244.319 E(ELEC)=-15435.202 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=27.632 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.352 E(kin)=48.970 temperature=3.410 | | Etotal =175.911 grad(E)=0.395 E(BOND)=44.456 E(ANGL)=60.775 | | E(DIHE)=14.017 E(IMPR)=16.912 E(VDW )=43.916 E(ELEC)=120.184 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=5.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2362.667 E(kin)=6375.539 temperature=443.935 | | Etotal =-8738.206 grad(E)=33.446 E(BOND)=2070.142 E(ANGL)=1894.662 | | E(DIHE)=2291.642 E(IMPR)=312.865 E(VDW )=239.885 E(ELEC)=-15591.255 | | E(HARM)=0.000 E(CDIH)=22.715 E(NCS )=0.000 E(NOE )=21.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.665 E(kin)=6459.052 temperature=449.750 | | Etotal =-8831.717 grad(E)=33.170 E(BOND)=2059.601 E(ANGL)=1796.469 | | E(DIHE)=2278.191 E(IMPR)=317.937 E(VDW )=287.153 E(ELEC)=-15618.511 | | E(HARM)=0.000 E(CDIH)=16.994 E(NCS )=0.000 E(NOE )=30.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.542 E(kin)=42.569 temperature=2.964 | | Etotal =48.167 grad(E)=0.215 E(BOND)=37.651 E(ANGL)=28.454 | | E(DIHE)=10.756 E(IMPR)=11.091 E(VDW )=40.449 E(ELEC)=47.904 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=5.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2211.573 E(kin)=6481.705 temperature=451.327 | | Etotal =-8693.278 grad(E)=33.411 E(BOND)=2082.712 E(ANGL)=1799.870 | | E(DIHE)=2293.087 E(IMPR)=314.210 E(VDW )=255.028 E(ELEC)=-15481.029 | | E(HARM)=0.000 E(CDIH)=14.508 E(NCS )=0.000 E(NOE )=28.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.776 E(kin)=49.220 temperature=3.427 | | Etotal =173.715 grad(E)=0.385 E(BOND)=44.885 E(ANGL)=54.557 | | E(DIHE)=15.819 E(IMPR)=15.808 E(VDW )=46.899 E(ELEC)=133.069 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=5.232 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.09584 0.03459 -0.04042 ang. mom. [amu A/ps] : -61035.50318 46470.59690-112170.09643 kin. ener. [Kcal/mol] : 3.45903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-2487.076 E(kin)=6105.716 temperature=425.147 | | Etotal =-8592.791 grad(E)=33.157 E(BOND)=2032.778 E(ANGL)=1952.296 | | E(DIHE)=2291.642 E(IMPR)=438.011 E(VDW )=239.885 E(ELEC)=-15591.255 | | E(HARM)=0.000 E(CDIH)=22.715 E(NCS )=0.000 E(NOE )=21.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2944.279 E(kin)=6073.843 temperature=422.927 | | Etotal =-9018.122 grad(E)=32.714 E(BOND)=2020.389 E(ANGL)=1811.491 | | E(DIHE)=2270.170 E(IMPR)=357.418 E(VDW )=240.346 E(ELEC)=-15766.530 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=32.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2752.810 E(kin)=6159.675 temperature=428.904 | | Etotal =-8912.485 grad(E)=32.421 E(BOND)=2020.529 E(ANGL)=1810.751 | | E(DIHE)=2287.375 E(IMPR)=360.508 E(VDW )=272.043 E(ELEC)=-15707.769 | | E(HARM)=0.000 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=28.363 | | 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 50 steps ----------------------- | E(kin)+E(total)=153.423 E(kin)=45.254 temperature=3.151 | | Etotal =144.335 grad(E)=0.371 E(BOND)=37.521 E(ANGL)=66.922 | | E(DIHE)=6.107 E(IMPR)=25.150 E(VDW )=45.107 E(ELEC)=73.608 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3101.439 E(kin)=6118.552 temperature=426.041 | | Etotal =-9219.991 grad(E)=32.042 E(BOND)=1995.090 E(ANGL)=1707.280 | | E(DIHE)=2300.543 E(IMPR)=347.907 E(VDW )=390.973 E(ELEC)=-15998.423 | | E(HARM)=0.000 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=22.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3034.297 E(kin)=6123.378 temperature=426.377 | | Etotal =-9157.675 grad(E)=32.056 E(BOND)=1989.676 E(ANGL)=1732.134 | | E(DIHE)=2285.758 E(IMPR)=340.388 E(VDW )=307.091 E(ELEC)=-15860.556 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=32.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.150 E(kin)=40.078 temperature=2.791 | | Etotal =49.584 grad(E)=0.328 E(BOND)=29.273 E(ANGL)=28.215 | | E(DIHE)=8.729 E(IMPR)=15.793 E(VDW )=45.732 E(ELEC)=88.525 | | E(HARM)=0.000 E(CDIH)=3.204 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2893.554 E(kin)=6141.527 temperature=427.640 | | Etotal =-9035.080 grad(E)=32.239 E(BOND)=2005.102 E(ANGL)=1771.443 | | E(DIHE)=2286.566 E(IMPR)=350.448 E(VDW )=289.567 E(ELEC)=-15784.162 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=30.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.432 E(kin)=46.438 temperature=3.234 | | Etotal =163.325 grad(E)=0.395 E(BOND)=37.018 E(ANGL)=64.672 | | E(DIHE)=7.576 E(IMPR)=23.284 E(VDW )=48.684 E(ELEC)=111.640 | | E(HARM)=0.000 E(CDIH)=4.277 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 | ------------------------------------------------------------------------------- NBONDS: found 579218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3170.459 E(kin)=6117.509 temperature=425.968 | | Etotal =-9287.968 grad(E)=31.680 E(BOND)=1950.974 E(ANGL)=1680.957 | | E(DIHE)=2290.341 E(IMPR)=375.833 E(VDW )=370.201 E(ELEC)=-15996.899 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=24.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3151.520 E(kin)=6110.914 temperature=425.509 | | Etotal =-9262.434 grad(E)=31.901 E(BOND)=1986.312 E(ANGL)=1743.418 | | E(DIHE)=2292.547 E(IMPR)=352.411 E(VDW )=331.235 E(ELEC)=-16010.298 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=25.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.584 E(kin)=34.232 temperature=2.384 | | Etotal =33.919 grad(E)=0.248 E(BOND)=34.456 E(ANGL)=25.868 | | E(DIHE)=9.129 E(IMPR)=12.401 E(VDW )=33.559 E(ELEC)=37.953 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=3.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2979.542 E(kin)=6131.322 temperature=426.930 | | Etotal =-9110.865 grad(E)=32.126 E(BOND)=1998.839 E(ANGL)=1762.101 | | E(DIHE)=2288.560 E(IMPR)=351.102 E(VDW )=303.456 E(ELEC)=-15859.541 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=28.735 | | 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 150 steps ----------------------- | E(kin)+E(total)=190.640 E(kin)=45.128 temperature=3.142 | | Etotal =172.202 grad(E)=0.387 E(BOND)=37.252 E(ANGL)=56.444 | | E(DIHE)=8.602 E(IMPR)=20.336 E(VDW )=48.387 E(ELEC)=141.961 | | E(HARM)=0.000 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580097 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3212.790 E(kin)=6102.809 temperature=424.944 | | Etotal =-9315.599 grad(E)=31.529 E(BOND)=1946.879 E(ANGL)=1704.905 | | E(DIHE)=2299.079 E(IMPR)=358.887 E(VDW )=316.472 E(ELEC)=-15978.461 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=22.260 | | 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)=-3158.899 E(kin)=6107.721 temperature=425.286 | | Etotal =-9266.620 grad(E)=31.942 E(BOND)=1984.200 E(ANGL)=1733.052 | | E(DIHE)=2292.745 E(IMPR)=339.456 E(VDW )=350.470 E(ELEC)=-16010.166 | | E(HARM)=0.000 E(CDIH)=15.830 E(NCS )=0.000 E(NOE )=27.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.517 E(kin)=52.347 temperature=3.645 | | Etotal =69.282 grad(E)=0.360 E(BOND)=41.993 E(ANGL)=33.156 | | E(DIHE)=5.716 E(IMPR)=13.459 E(VDW )=31.087 E(ELEC)=35.989 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=5.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3024.382 E(kin)=6125.422 temperature=426.519 | | Etotal =-9149.804 grad(E)=32.080 E(BOND)=1995.179 E(ANGL)=1754.839 | | E(DIHE)=2289.606 E(IMPR)=348.191 E(VDW )=315.210 E(ELEC)=-15897.197 | | E(HARM)=0.000 E(CDIH)=15.869 E(NCS )=0.000 E(NOE )=28.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.930 E(kin)=48.134 temperature=3.352 | | Etotal =167.299 grad(E)=0.389 E(BOND)=39.011 E(ANGL)=53.127 | | E(DIHE)=8.182 E(IMPR)=19.516 E(VDW )=49.112 E(ELEC)=140.330 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=5.424 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.05105 -0.00998 0.02423 ang. mom. [amu A/ps] :-240162.98775 218420.64486-188053.05398 kin. ener. [Kcal/mol] : 0.94812 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-3371.239 E(kin)=5784.123 temperature=402.754 | | Etotal =-9155.361 grad(E)=31.323 E(BOND)=1911.355 E(ANGL)=1757.112 | | E(DIHE)=2299.079 E(IMPR)=502.442 E(VDW )=316.472 E(ELEC)=-15978.461 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=22.260 | | 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 580008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3757.478 E(kin)=5743.274 temperature=399.910 | | Etotal =-9500.752 grad(E)=31.170 E(BOND)=1896.218 E(ANGL)=1683.489 | | E(DIHE)=2278.117 E(IMPR)=366.926 E(VDW )=381.510 E(ELEC)=-16142.053 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=19.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3590.042 E(kin)=5791.679 temperature=403.280 | | Etotal =-9381.720 grad(E)=31.339 E(BOND)=1929.663 E(ANGL)=1703.842 | | E(DIHE)=2292.461 E(IMPR)=391.299 E(VDW )=337.234 E(ELEC)=-16082.447 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=31.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.366 E(kin)=40.833 temperature=2.843 | | Etotal =103.894 grad(E)=0.303 E(BOND)=38.493 E(ANGL)=40.910 | | E(DIHE)=9.590 E(IMPR)=32.359 E(VDW )=22.252 E(ELEC)=57.806 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3987.152 E(kin)=5735.387 temperature=399.360 | | Etotal =-9722.540 grad(E)=31.107 E(BOND)=1894.577 E(ANGL)=1597.206 | | E(DIHE)=2288.485 E(IMPR)=348.570 E(VDW )=406.637 E(ELEC)=-16297.846 | | E(HARM)=0.000 E(CDIH)=15.048 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3878.129 E(kin)=5773.269 temperature=401.998 | | Etotal =-9651.397 grad(E)=30.984 E(BOND)=1908.351 E(ANGL)=1646.216 | | E(DIHE)=2286.621 E(IMPR)=337.279 E(VDW )=358.197 E(ELEC)=-16229.776 | | E(HARM)=0.000 E(CDIH)=16.580 E(NCS )=0.000 E(NOE )=25.135 | | 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)=71.446 E(kin)=35.356 temperature=2.462 | | Etotal =75.653 grad(E)=0.297 E(BOND)=33.816 E(ANGL)=35.455 | | E(DIHE)=10.463 E(IMPR)=10.686 E(VDW )=52.209 E(ELEC)=85.534 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3734.085 E(kin)=5782.474 temperature=402.639 | | Etotal =-9516.559 grad(E)=31.161 E(BOND)=1919.007 E(ANGL)=1675.029 | | E(DIHE)=2289.541 E(IMPR)=364.289 E(VDW )=347.716 E(ELEC)=-16156.111 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=28.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.761 E(kin)=39.287 temperature=2.736 | | Etotal =162.604 grad(E)=0.349 E(BOND)=37.765 E(ANGL)=47.912 | | E(DIHE)=10.452 E(IMPR)=36.196 E(VDW )=41.477 E(ELEC)=103.708 | | E(HARM)=0.000 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=6.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4016.631 E(kin)=5676.535 temperature=395.263 | | Etotal =-9693.166 grad(E)=31.435 E(BOND)=1900.332 E(ANGL)=1659.388 | | E(DIHE)=2295.751 E(IMPR)=363.732 E(VDW )=367.490 E(ELEC)=-16327.277 | | E(HARM)=0.000 E(CDIH)=22.177 E(NCS )=0.000 E(NOE )=25.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3987.069 E(kin)=5747.738 temperature=400.220 | | Etotal =-9734.807 grad(E)=30.835 E(BOND)=1891.940 E(ANGL)=1626.284 | | E(DIHE)=2281.727 E(IMPR)=365.038 E(VDW )=376.065 E(ELEC)=-16317.036 | | E(HARM)=0.000 E(CDIH)=15.427 E(NCS )=0.000 E(NOE )=25.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.086 E(kin)=43.190 temperature=3.007 | | Etotal =46.968 grad(E)=0.320 E(BOND)=37.095 E(ANGL)=29.336 | | E(DIHE)=4.240 E(IMPR)=11.583 E(VDW )=16.965 E(ELEC)=25.438 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=2.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3818.413 E(kin)=5770.895 temperature=401.833 | | Etotal =-9589.308 grad(E)=31.053 E(BOND)=1909.984 E(ANGL)=1658.781 | | E(DIHE)=2286.936 E(IMPR)=364.539 E(VDW )=357.165 E(ELEC)=-16209.753 | | E(HARM)=0.000 E(CDIH)=15.707 E(NCS )=0.000 E(NOE )=27.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.496 E(kin)=43.805 temperature=3.050 | | Etotal =170.138 grad(E)=0.373 E(BOND)=39.652 E(ANGL)=48.428 | | E(DIHE)=9.612 E(IMPR)=30.303 E(VDW )=37.702 E(ELEC)=114.633 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=5.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3936.939 E(kin)=5724.709 temperature=398.617 | | Etotal =-9661.648 grad(E)=31.427 E(BOND)=1910.297 E(ANGL)=1673.007 | | E(DIHE)=2272.216 E(IMPR)=355.313 E(VDW )=389.518 E(ELEC)=-16305.373 | | E(HARM)=0.000 E(CDIH)=22.774 E(NCS )=0.000 E(NOE )=20.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3963.581 E(kin)=5736.869 temperature=399.464 | | Etotal =-9700.450 grad(E)=30.892 E(BOND)=1890.619 E(ANGL)=1644.938 | | E(DIHE)=2283.339 E(IMPR)=354.703 E(VDW )=384.302 E(ELEC)=-16301.040 | | E(HARM)=0.000 E(CDIH)=16.461 E(NCS )=0.000 E(NOE )=26.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.262 E(kin)=45.786 temperature=3.188 | | Etotal =55.678 grad(E)=0.503 E(BOND)=37.346 E(ANGL)=38.962 | | E(DIHE)=11.963 E(IMPR)=15.513 E(VDW )=20.147 E(ELEC)=30.987 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=3.996 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3854.705 E(kin)=5762.389 temperature=401.241 | | Etotal =-9617.094 grad(E)=31.012 E(BOND)=1905.143 E(ANGL)=1655.320 | | E(DIHE)=2286.037 E(IMPR)=362.080 E(VDW )=363.950 E(ELEC)=-16232.575 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=27.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.502 E(kin)=46.694 temperature=3.251 | | Etotal =157.484 grad(E)=0.415 E(BOND)=39.977 E(ANGL)=46.630 | | E(DIHE)=10.368 E(IMPR)=27.695 E(VDW )=36.133 E(ELEC)=107.973 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=5.216 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.03546 0.04125 0.02618 ang. mom. [amu A/ps] :-108923.84803 73460.25050 -6370.87596 kin. ener. [Kcal/mol] : 1.04920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-4145.085 E(kin)=5360.331 temperature=373.245 | | Etotal =-9505.416 grad(E)=31.305 E(BOND)=1874.222 E(ANGL)=1723.189 | | E(DIHE)=2272.216 E(IMPR)=497.438 E(VDW )=389.518 E(ELEC)=-16305.373 | | E(HARM)=0.000 E(CDIH)=22.774 E(NCS )=0.000 E(NOE )=20.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4599.423 E(kin)=5407.245 temperature=376.512 | | Etotal =-10006.668 grad(E)=30.426 E(BOND)=1811.770 E(ANGL)=1602.840 | | E(DIHE)=2279.567 E(IMPR)=346.840 E(VDW )=385.665 E(ELEC)=-16483.923 | | E(HARM)=0.000 E(CDIH)=24.012 E(NCS )=0.000 E(NOE )=26.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4430.655 E(kin)=5442.200 temperature=378.946 | | Etotal =-9872.855 grad(E)=30.414 E(BOND)=1834.826 E(ANGL)=1583.023 | | E(DIHE)=2292.142 E(IMPR)=373.916 E(VDW )=356.370 E(ELEC)=-16360.305 | | E(HARM)=0.000 E(CDIH)=18.626 E(NCS )=0.000 E(NOE )=28.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.545 E(kin)=49.567 temperature=3.451 | | Etotal =120.788 grad(E)=0.311 E(BOND)=39.480 E(ANGL)=51.064 | | E(DIHE)=16.929 E(IMPR)=28.769 E(VDW )=19.200 E(ELEC)=59.641 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=3.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4774.666 E(kin)=5351.605 temperature=372.637 | | Etotal =-10126.271 grad(E)=30.031 E(BOND)=1834.557 E(ANGL)=1585.646 | | E(DIHE)=2288.695 E(IMPR)=309.882 E(VDW )=461.042 E(ELEC)=-16654.054 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=34.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4723.517 E(kin)=5405.507 temperature=376.391 | | Etotal =-10129.024 grad(E)=29.958 E(BOND)=1797.723 E(ANGL)=1542.239 | | E(DIHE)=2291.570 E(IMPR)=334.907 E(VDW )=408.229 E(ELEC)=-16551.961 | | E(HARM)=0.000 E(CDIH)=17.187 E(NCS )=0.000 E(NOE )=31.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.382 E(kin)=38.711 temperature=2.695 | | Etotal =58.459 grad(E)=0.283 E(BOND)=29.655 E(ANGL)=27.288 | | E(DIHE)=13.143 E(IMPR)=22.192 E(VDW )=35.838 E(ELEC)=54.698 | | E(HARM)=0.000 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=2.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4577.086 E(kin)=5423.854 temperature=377.668 | | Etotal =-10000.940 grad(E)=30.186 E(BOND)=1816.275 E(ANGL)=1562.631 | | E(DIHE)=2291.856 E(IMPR)=354.412 E(VDW )=382.299 E(ELEC)=-16456.133 | | E(HARM)=0.000 E(CDIH)=17.906 E(NCS )=0.000 E(NOE )=29.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.498 E(kin)=48.107 temperature=3.350 | | Etotal =159.403 grad(E)=0.375 E(BOND)=39.537 E(ANGL)=45.738 | | E(DIHE)=15.157 E(IMPR)=32.257 E(VDW )=38.715 E(ELEC)=111.613 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4761.081 E(kin)=5383.701 temperature=374.872 | | Etotal =-10144.782 grad(E)=30.023 E(BOND)=1806.033 E(ANGL)=1547.574 | | E(DIHE)=2275.657 E(IMPR)=360.657 E(VDW )=398.042 E(ELEC)=-16577.292 | | E(HARM)=0.000 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=35.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4747.810 E(kin)=5384.383 temperature=374.920 | | Etotal =-10132.193 grad(E)=29.967 E(BOND)=1808.897 E(ANGL)=1572.482 | | E(DIHE)=2286.320 E(IMPR)=350.483 E(VDW )=443.833 E(ELEC)=-16639.592 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=31.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.474 E(kin)=33.553 temperature=2.336 | | Etotal =36.057 grad(E)=0.195 E(BOND)=30.247 E(ANGL)=24.342 | | E(DIHE)=6.495 E(IMPR)=17.713 E(VDW )=29.910 E(ELEC)=30.682 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4633.994 E(kin)=5410.697 temperature=376.752 | | Etotal =-10044.691 grad(E)=30.113 E(BOND)=1813.815 E(ANGL)=1565.915 | | E(DIHE)=2290.011 E(IMPR)=353.102 E(VDW )=402.811 E(ELEC)=-16517.286 | | E(HARM)=0.000 E(CDIH)=16.427 E(NCS )=0.000 E(NOE )=30.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.050 E(kin)=47.585 temperature=3.313 | | Etotal =145.606 grad(E)=0.342 E(BOND)=36.867 E(ANGL)=40.171 | | E(DIHE)=13.192 E(IMPR)=28.314 E(VDW )=46.248 E(ELEC)=126.878 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4849.684 E(kin)=5403.571 temperature=376.256 | | Etotal =-10253.255 grad(E)=29.828 E(BOND)=1762.691 E(ANGL)=1517.806 | | E(DIHE)=2299.981 E(IMPR)=337.110 E(VDW )=388.893 E(ELEC)=-16606.068 | | E(HARM)=0.000 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=25.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4803.769 E(kin)=5397.258 temperature=375.816 | | Etotal =-10201.026 grad(E)=29.898 E(BOND)=1795.567 E(ANGL)=1548.638 | | E(DIHE)=2279.583 E(IMPR)=339.844 E(VDW )=411.614 E(ELEC)=-16623.442 | | E(HARM)=0.000 E(CDIH)=15.112 E(NCS )=0.000 E(NOE )=32.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.561 E(kin)=36.967 temperature=2.574 | | Etotal =44.052 grad(E)=0.143 E(BOND)=27.726 E(ANGL)=22.878 | | E(DIHE)=7.953 E(IMPR)=12.652 E(VDW )=34.969 E(ELEC)=54.764 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=3.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4676.438 E(kin)=5407.337 temperature=376.518 | | Etotal =-10083.775 grad(E)=30.059 E(BOND)=1809.253 E(ANGL)=1561.596 | | E(DIHE)=2287.404 E(IMPR)=349.788 E(VDW )=405.012 E(ELEC)=-16543.825 | | E(HARM)=0.000 E(CDIH)=16.098 E(NCS )=0.000 E(NOE )=30.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.444 E(kin)=45.539 temperature=3.171 | | Etotal =144.806 grad(E)=0.318 E(BOND)=35.693 E(ANGL)=37.378 | | E(DIHE)=12.912 E(IMPR)=25.966 E(VDW )=43.868 E(ELEC)=122.214 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.02050 0.03897 -0.07221 ang. mom. [amu A/ps] : 7499.75948 -48658.01657 77064.84776 kin. ener. [Kcal/mol] : 2.05907 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-4976.178 E(kin)=5126.399 temperature=356.956 | | Etotal =-10102.577 grad(E)=29.834 E(BOND)=1730.445 E(ANGL)=1565.885 | | E(DIHE)=2299.981 E(IMPR)=471.955 E(VDW )=388.893 E(ELEC)=-16606.068 | | E(HARM)=0.000 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=25.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5512.405 E(kin)=5087.998 temperature=354.282 | | Etotal =-10600.403 grad(E)=28.629 E(BOND)=1710.521 E(ANGL)=1453.296 | | E(DIHE)=2271.180 E(IMPR)=347.246 E(VDW )=529.813 E(ELEC)=-16955.432 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=34.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5326.447 E(kin)=5091.283 temperature=354.511 | | Etotal =-10417.730 grad(E)=29.218 E(BOND)=1756.878 E(ANGL)=1487.411 | | E(DIHE)=2273.242 E(IMPR)=365.220 E(VDW )=447.244 E(ELEC)=-16794.990 | | E(HARM)=0.000 E(CDIH)=15.165 E(NCS )=0.000 E(NOE )=32.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.641 E(kin)=45.057 temperature=3.137 | | Etotal =125.652 grad(E)=0.305 E(BOND)=30.594 E(ANGL)=43.115 | | E(DIHE)=8.847 E(IMPR)=23.499 E(VDW )=38.190 E(ELEC)=93.966 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=4.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5668.790 E(kin)=5061.345 temperature=352.426 | | Etotal =-10730.135 grad(E)=28.625 E(BOND)=1758.363 E(ANGL)=1459.110 | | E(DIHE)=2260.720 E(IMPR)=333.416 E(VDW )=528.118 E(ELEC)=-17109.028 | | E(HARM)=0.000 E(CDIH)=13.740 E(NCS )=0.000 E(NOE )=25.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5633.608 E(kin)=5045.400 temperature=351.316 | | Etotal =-10679.008 grad(E)=28.780 E(BOND)=1732.068 E(ANGL)=1462.073 | | E(DIHE)=2274.367 E(IMPR)=348.164 E(VDW )=560.825 E(ELEC)=-17097.323 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=28.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.395 E(kin)=30.385 temperature=2.116 | | Etotal =45.340 grad(E)=0.213 E(BOND)=20.843 E(ANGL)=27.542 | | E(DIHE)=8.508 E(IMPR)=15.509 E(VDW )=13.677 E(ELEC)=59.701 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5480.028 E(kin)=5068.341 temperature=352.913 | | Etotal =-10548.369 grad(E)=28.999 E(BOND)=1744.473 E(ANGL)=1474.742 | | E(DIHE)=2273.805 E(IMPR)=356.692 E(VDW )=504.034 E(ELEC)=-16946.156 | | E(HARM)=0.000 E(CDIH)=13.910 E(NCS )=0.000 E(NOE )=30.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.945 E(kin)=44.755 temperature=3.116 | | Etotal =161.210 grad(E)=0.342 E(BOND)=28.967 E(ANGL)=38.330 | | E(DIHE)=8.697 E(IMPR)=21.659 E(VDW )=63.624 E(ELEC)=170.435 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=4.478 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5629.635 E(kin)=5006.873 temperature=348.633 | | Etotal =-10636.508 grad(E)=28.904 E(BOND)=1786.565 E(ANGL)=1411.661 | | E(DIHE)=2306.593 E(IMPR)=334.629 E(VDW )=550.685 E(ELEC)=-17080.493 | | E(HARM)=0.000 E(CDIH)=15.551 E(NCS )=0.000 E(NOE )=38.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5638.100 E(kin)=5020.818 temperature=349.604 | | Etotal =-10658.918 grad(E)=28.776 E(BOND)=1726.026 E(ANGL)=1435.657 | | E(DIHE)=2279.511 E(IMPR)=330.526 E(VDW )=558.114 E(ELEC)=-17033.913 | | E(HARM)=0.000 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=30.258 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.842 E(kin)=31.405 temperature=2.187 | | Etotal =41.394 grad(E)=0.182 E(BOND)=25.763 E(ANGL)=21.873 | | E(DIHE)=16.473 E(IMPR)=8.640 E(VDW )=12.197 E(ELEC)=32.969 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=6.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5532.718 E(kin)=5052.500 temperature=351.810 | | Etotal =-10585.219 grad(E)=28.925 E(BOND)=1738.324 E(ANGL)=1461.714 | | E(DIHE)=2275.707 E(IMPR)=347.970 E(VDW )=522.061 E(ELEC)=-16975.409 | | E(HARM)=0.000 E(CDIH)=14.241 E(NCS )=0.000 E(NOE )=30.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.302 E(kin)=46.540 temperature=3.241 | | Etotal =143.571 grad(E)=0.317 E(BOND)=29.262 E(ANGL)=38.450 | | E(DIHE)=12.170 E(IMPR)=22.130 E(VDW )=58.294 E(ELEC)=146.421 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=5.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5687.679 E(kin)=5073.379 temperature=353.264 | | Etotal =-10761.058 grad(E)=28.519 E(BOND)=1704.428 E(ANGL)=1427.687 | | E(DIHE)=2285.778 E(IMPR)=334.544 E(VDW )=412.473 E(ELEC)=-16966.153 | | E(HARM)=0.000 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5642.926 E(kin)=5034.590 temperature=350.563 | | Etotal =-10677.516 grad(E)=28.728 E(BOND)=1717.418 E(ANGL)=1438.280 | | E(DIHE)=2290.550 E(IMPR)=330.222 E(VDW )=453.581 E(ELEC)=-16951.785 | | E(HARM)=0.000 E(CDIH)=13.554 E(NCS )=0.000 E(NOE )=30.665 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.925 E(kin)=26.877 temperature=1.871 | | Etotal =32.813 grad(E)=0.139 E(BOND)=25.236 E(ANGL)=28.487 | | E(DIHE)=9.046 E(IMPR)=12.028 E(VDW )=28.287 E(ELEC)=41.169 | | E(HARM)=0.000 E(CDIH)=3.280 E(NCS )=0.000 E(NOE )=5.867 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5560.270 E(kin)=5048.023 temperature=351.499 | | Etotal =-10608.293 grad(E)=28.875 E(BOND)=1733.097 E(ANGL)=1455.855 | | E(DIHE)=2279.418 E(IMPR)=343.533 E(VDW )=504.941 E(ELEC)=-16969.503 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=30.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.314 E(kin)=43.188 temperature=3.007 | | Etotal =131.628 grad(E)=0.295 E(BOND)=29.721 E(ANGL)=37.612 | | E(DIHE)=13.147 E(IMPR)=21.507 E(VDW )=60.232 E(ELEC)=128.871 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=5.435 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.03500 -0.04206 -0.02126 ang. mom. [amu A/ps] : 35023.67617-157084.41549 -42574.19239 kin. ener. [Kcal/mol] : 0.99197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-5958.891 E(kin)=4650.290 temperature=323.804 | | Etotal =-10609.181 grad(E)=28.607 E(BOND)=1675.750 E(ANGL)=1474.424 | | E(DIHE)=2285.778 E(IMPR)=468.361 E(VDW )=412.473 E(ELEC)=-16966.153 | | E(HARM)=0.000 E(CDIH)=13.647 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6373.825 E(kin)=4688.828 temperature=326.488 | | Etotal =-11062.652 grad(E)=28.207 E(BOND)=1654.435 E(ANGL)=1358.949 | | E(DIHE)=2297.335 E(IMPR)=327.510 E(VDW )=538.601 E(ELEC)=-17287.056 | | E(HARM)=0.000 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=40.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6197.675 E(kin)=4720.309 temperature=328.680 | | Etotal =-10917.984 grad(E)=28.106 E(BOND)=1652.555 E(ANGL)=1376.008 | | E(DIHE)=2298.234 E(IMPR)=337.916 E(VDW )=498.605 E(ELEC)=-17125.547 | | E(HARM)=0.000 E(CDIH)=13.028 E(NCS )=0.000 E(NOE )=31.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.592 E(kin)=36.841 temperature=2.565 | | Etotal =122.905 grad(E)=0.364 E(BOND)=33.143 E(ANGL)=32.909 | | E(DIHE)=8.617 E(IMPR)=31.165 E(VDW )=30.993 E(ELEC)=97.751 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6470.132 E(kin)=4675.301 temperature=325.546 | | Etotal =-11145.433 grad(E)=27.955 E(BOND)=1654.278 E(ANGL)=1367.085 | | E(DIHE)=2284.217 E(IMPR)=322.733 E(VDW )=521.610 E(ELEC)=-17333.204 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=30.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6443.671 E(kin)=4678.685 temperature=325.781 | | Etotal =-11122.356 grad(E)=27.721 E(BOND)=1632.611 E(ANGL)=1350.773 | | E(DIHE)=2284.487 E(IMPR)=321.342 E(VDW )=551.387 E(ELEC)=-17304.419 | | E(HARM)=0.000 E(CDIH)=11.216 E(NCS )=0.000 E(NOE )=30.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.453 E(kin)=35.488 temperature=2.471 | | Etotal =42.472 grad(E)=0.365 E(BOND)=28.952 E(ANGL)=29.773 | | E(DIHE)=4.527 E(IMPR)=9.840 E(VDW )=20.947 E(ELEC)=42.558 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=5.129 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6320.673 E(kin)=4699.497 temperature=327.230 | | Etotal =-11020.170 grad(E)=27.914 E(BOND)=1642.583 E(ANGL)=1363.391 | | E(DIHE)=2291.360 E(IMPR)=329.629 E(VDW )=524.996 E(ELEC)=-17214.983 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=30.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.536 E(kin)=41.731 temperature=2.906 | | Etotal =137.465 grad(E)=0.412 E(BOND)=32.677 E(ANGL)=33.822 | | E(DIHE)=9.728 E(IMPR)=24.550 E(VDW )=37.365 E(ELEC)=116.970 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6496.256 E(kin)=4694.952 temperature=326.914 | | Etotal =-11191.208 grad(E)=27.704 E(BOND)=1590.761 E(ANGL)=1331.931 | | E(DIHE)=2289.574 E(IMPR)=319.934 E(VDW )=606.575 E(ELEC)=-17372.603 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=31.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6469.336 E(kin)=4671.168 temperature=325.258 | | Etotal =-11140.504 grad(E)=27.698 E(BOND)=1636.540 E(ANGL)=1328.040 | | E(DIHE)=2293.977 E(IMPR)=322.756 E(VDW )=574.518 E(ELEC)=-17338.075 | | E(HARM)=0.000 E(CDIH)=10.611 E(NCS )=0.000 E(NOE )=31.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.785 E(kin)=40.671 temperature=2.832 | | Etotal =51.592 grad(E)=0.361 E(BOND)=24.607 E(ANGL)=26.559 | | E(DIHE)=7.824 E(IMPR)=13.078 E(VDW )=22.152 E(ELEC)=30.067 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=2.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6370.227 E(kin)=4690.054 temperature=326.573 | | Etotal =-11060.281 grad(E)=27.842 E(BOND)=1640.569 E(ANGL)=1351.607 | | E(DIHE)=2292.233 E(IMPR)=327.338 E(VDW )=541.504 E(ELEC)=-17256.013 | | E(HARM)=0.000 E(CDIH)=11.618 E(NCS )=0.000 E(NOE )=30.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.204 E(kin)=43.482 temperature=3.028 | | Etotal =129.240 grad(E)=0.409 E(BOND)=30.361 E(ANGL)=35.714 | | E(DIHE)=9.220 E(IMPR)=21.664 E(VDW )=40.488 E(ELEC)=113.092 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6617.349 E(kin)=4703.697 temperature=327.523 | | Etotal =-11321.046 grad(E)=27.183 E(BOND)=1603.660 E(ANGL)=1289.889 | | E(DIHE)=2296.363 E(IMPR)=301.818 E(VDW )=598.720 E(ELEC)=-17448.254 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6562.479 E(kin)=4681.248 temperature=325.960 | | Etotal =-11243.727 grad(E)=27.636 E(BOND)=1633.643 E(ANGL)=1303.822 | | E(DIHE)=2299.709 E(IMPR)=310.399 E(VDW )=625.586 E(ELEC)=-17454.177 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=25.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.442 E(kin)=29.933 temperature=2.084 | | Etotal =47.405 grad(E)=0.353 E(BOND)=25.142 E(ANGL)=27.295 | | E(DIHE)=5.623 E(IMPR)=14.000 E(VDW )=16.644 E(ELEC)=43.836 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=3.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6418.290 E(kin)=4687.853 temperature=326.420 | | Etotal =-11106.143 grad(E)=27.790 E(BOND)=1638.837 E(ANGL)=1339.661 | | E(DIHE)=2294.102 E(IMPR)=323.103 E(VDW )=562.524 E(ELEC)=-17305.554 | | E(HARM)=0.000 E(CDIH)=11.697 E(NCS )=0.000 E(NOE )=29.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.623 E(kin)=40.701 temperature=2.834 | | Etotal =139.280 grad(E)=0.405 E(BOND)=29.298 E(ANGL)=39.636 | | E(DIHE)=9.063 E(IMPR)=21.326 E(VDW )=51.228 E(ELEC)=132.044 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=5.038 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00948 0.00853 -0.00634 ang. mom. [amu A/ps] : -53604.13596 -11429.73368 89085.36221 kin. ener. [Kcal/mol] : 0.05843 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-6856.160 E(kin)=4333.213 temperature=301.726 | | Etotal =-11189.373 grad(E)=27.385 E(BOND)=1574.838 E(ANGL)=1332.334 | | E(DIHE)=2296.363 E(IMPR)=419.868 E(VDW )=598.720 E(ELEC)=-17448.254 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=23.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7281.663 E(kin)=4312.287 temperature=300.269 | | Etotal =-11593.949 grad(E)=26.984 E(BOND)=1517.480 E(ANGL)=1252.190 | | E(DIHE)=2304.531 E(IMPR)=308.459 E(VDW )=690.697 E(ELEC)=-17718.928 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=37.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7132.342 E(kin)=4360.771 temperature=303.645 | | Etotal =-11493.114 grad(E)=26.827 E(BOND)=1573.605 E(ANGL)=1253.029 | | E(DIHE)=2303.113 E(IMPR)=306.325 E(VDW )=655.960 E(ELEC)=-17624.528 | | E(HARM)=0.000 E(CDIH)=10.934 E(NCS )=0.000 E(NOE )=28.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.341 E(kin)=39.196 temperature=2.729 | | Etotal =106.727 grad(E)=0.287 E(BOND)=27.494 E(ANGL)=32.740 | | E(DIHE)=4.484 E(IMPR)=28.584 E(VDW )=41.477 E(ELEC)=89.038 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7305.782 E(kin)=4319.997 temperature=300.805 | | Etotal =-11625.779 grad(E)=26.776 E(BOND)=1557.374 E(ANGL)=1268.549 | | E(DIHE)=2287.191 E(IMPR)=267.516 E(VDW )=593.310 E(ELEC)=-17642.380 | | E(HARM)=0.000 E(CDIH)=13.776 E(NCS )=0.000 E(NOE )=28.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7304.099 E(kin)=4311.370 temperature=300.205 | | Etotal =-11615.470 grad(E)=26.588 E(BOND)=1559.810 E(ANGL)=1237.591 | | E(DIHE)=2301.777 E(IMPR)=287.761 E(VDW )=623.831 E(ELEC)=-17667.265 | | E(HARM)=0.000 E(CDIH)=11.065 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)=9.496 E(kin)=30.176 temperature=2.101 | | Etotal =31.058 grad(E)=0.297 E(BOND)=27.390 E(ANGL)=27.354 | | E(DIHE)=10.692 E(IMPR)=18.649 E(VDW )=41.250 E(ELEC)=44.370 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=3.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7218.221 E(kin)=4336.071 temperature=301.925 | | Etotal =-11554.292 grad(E)=26.708 E(BOND)=1566.708 E(ANGL)=1245.310 | | E(DIHE)=2302.445 E(IMPR)=297.043 E(VDW )=639.895 E(ELEC)=-17645.897 | | E(HARM)=0.000 E(CDIH)=10.999 E(NCS )=0.000 E(NOE )=29.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.153 E(kin)=42.820 temperature=2.982 | | Etotal =99.601 grad(E)=0.316 E(BOND)=28.296 E(ANGL)=31.139 | | E(DIHE)=8.225 E(IMPR)=25.856 E(VDW )=44.374 E(ELEC)=73.518 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597678 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7450.702 E(kin)=4326.679 temperature=301.271 | | Etotal =-11777.381 grad(E)=26.108 E(BOND)=1531.215 E(ANGL)=1182.845 | | E(DIHE)=2296.268 E(IMPR)=296.342 E(VDW )=642.939 E(ELEC)=-17773.725 | | E(HARM)=0.000 E(CDIH)=14.558 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7410.867 E(kin)=4325.738 temperature=301.205 | | Etotal =-11736.605 grad(E)=26.410 E(BOND)=1546.117 E(ANGL)=1227.980 | | E(DIHE)=2282.092 E(IMPR)=281.261 E(VDW )=626.482 E(ELEC)=-17744.134 | | E(HARM)=0.000 E(CDIH)=12.018 E(NCS )=0.000 E(NOE )=31.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.781 E(kin)=28.713 temperature=1.999 | | Etotal =32.465 grad(E)=0.230 E(BOND)=23.718 E(ANGL)=21.606 | | E(DIHE)=7.812 E(IMPR)=9.758 E(VDW )=20.290 E(ELEC)=31.261 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=3.260 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7282.436 E(kin)=4332.627 temperature=301.685 | | Etotal =-11615.063 grad(E)=26.608 E(BOND)=1559.844 E(ANGL)=1239.533 | | E(DIHE)=2295.661 E(IMPR)=291.782 E(VDW )=635.424 E(ELEC)=-17678.642 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=29.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.042 E(kin)=38.999 temperature=2.716 | | Etotal =119.796 grad(E)=0.322 E(BOND)=28.557 E(ANGL)=29.475 | | E(DIHE)=12.550 E(IMPR)=23.082 E(VDW )=38.599 E(ELEC)=77.933 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=4.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7482.437 E(kin)=4299.374 temperature=299.370 | | Etotal =-11781.811 grad(E)=26.331 E(BOND)=1535.685 E(ANGL)=1234.322 | | E(DIHE)=2273.577 E(IMPR)=291.834 E(VDW )=693.070 E(ELEC)=-17852.785 | | E(HARM)=0.000 E(CDIH)=18.171 E(NCS )=0.000 E(NOE )=24.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7457.436 E(kin)=4312.111 temperature=300.256 | | Etotal =-11769.547 grad(E)=26.325 E(BOND)=1543.422 E(ANGL)=1224.255 | | E(DIHE)=2289.394 E(IMPR)=285.510 E(VDW )=676.105 E(ELEC)=-17825.941 | | E(HARM)=0.000 E(CDIH)=12.172 E(NCS )=0.000 E(NOE )=25.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.945 E(kin)=24.702 temperature=1.720 | | Etotal =27.997 grad(E)=0.141 E(BOND)=19.600 E(ANGL)=23.690 | | E(DIHE)=5.632 E(IMPR)=15.574 E(VDW )=16.555 E(ELEC)=20.993 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=5.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7326.186 E(kin)=4327.498 temperature=301.328 | | Etotal =-11653.684 grad(E)=26.538 E(BOND)=1555.739 E(ANGL)=1235.714 | | E(DIHE)=2294.094 E(IMPR)=290.214 E(VDW )=645.594 E(ELEC)=-17715.467 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=28.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.469 E(kin)=37.042 temperature=2.579 | | Etotal =124.234 grad(E)=0.313 E(BOND)=27.536 E(ANGL)=28.908 | | E(DIHE)=11.551 E(IMPR)=21.624 E(VDW )=38.681 E(ELEC)=93.453 | | E(HARM)=0.000 E(CDIH)=2.717 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00236 0.04867 0.05560 ang. mom. [amu A/ps] : 161778.22321 -93857.22705 62614.21895 kin. ener. [Kcal/mol] : 1.57350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-7751.717 E(kin)=3918.891 temperature=272.876 | | Etotal =-11670.608 grad(E)=26.720 E(BOND)=1510.296 E(ANGL)=1276.859 | | E(DIHE)=2273.577 E(IMPR)=385.890 E(VDW )=693.070 E(ELEC)=-17852.785 | | E(HARM)=0.000 E(CDIH)=18.171 E(NCS )=0.000 E(NOE )=24.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8128.689 E(kin)=3918.842 temperature=272.873 | | Etotal =-12047.531 grad(E)=25.750 E(BOND)=1488.184 E(ANGL)=1163.613 | | E(DIHE)=2305.588 E(IMPR)=261.835 E(VDW )=633.066 E(ELEC)=-17947.196 | | E(HARM)=0.000 E(CDIH)=15.319 E(NCS )=0.000 E(NOE )=32.059 | | 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)=-7990.267 E(kin)=3994.696 temperature=278.154 | | Etotal =-11984.963 grad(E)=26.126 E(BOND)=1488.287 E(ANGL)=1184.222 | | E(DIHE)=2290.718 E(IMPR)=278.176 E(VDW )=627.549 E(ELEC)=-17893.224 | | E(HARM)=0.000 E(CDIH)=13.442 E(NCS )=0.000 E(NOE )=25.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.806 E(kin)=42.569 temperature=2.964 | | Etotal =115.158 grad(E)=0.336 E(BOND)=36.455 E(ANGL)=38.371 | | E(DIHE)=7.559 E(IMPR)=21.086 E(VDW )=26.349 E(ELEC)=38.869 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8284.757 E(kin)=3932.026 temperature=273.791 | | Etotal =-12216.783 grad(E)=25.686 E(BOND)=1508.999 E(ANGL)=1171.658 | | E(DIHE)=2292.857 E(IMPR)=269.374 E(VDW )=759.761 E(ELEC)=-18258.060 | | E(HARM)=0.000 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=29.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8167.708 E(kin)=3969.249 temperature=276.383 | | Etotal =-12136.958 grad(E)=25.830 E(BOND)=1473.144 E(ANGL)=1140.091 | | E(DIHE)=2294.048 E(IMPR)=273.615 E(VDW )=720.424 E(ELEC)=-18078.025 | | E(HARM)=0.000 E(CDIH)=12.466 E(NCS )=0.000 E(NOE )=27.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.558 E(kin)=29.175 temperature=2.032 | | Etotal =70.119 grad(E)=0.202 E(BOND)=29.630 E(ANGL)=20.786 | | E(DIHE)=7.348 E(IMPR)=9.040 E(VDW )=42.725 E(ELEC)=97.606 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8078.988 E(kin)=3981.973 temperature=277.269 | | Etotal =-12060.960 grad(E)=25.978 E(BOND)=1480.716 E(ANGL)=1162.157 | | E(DIHE)=2292.383 E(IMPR)=275.895 E(VDW )=673.986 E(ELEC)=-17985.624 | | E(HARM)=0.000 E(CDIH)=12.954 E(NCS )=0.000 E(NOE )=26.573 | | 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)=135.031 E(kin)=38.646 temperature=2.691 | | Etotal =121.921 grad(E)=0.314 E(BOND)=34.070 E(ANGL)=37.935 | | E(DIHE)=7.638 E(IMPR)=16.382 E(VDW )=58.449 E(ELEC)=118.561 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8348.155 E(kin)=3980.337 temperature=277.155 | | Etotal =-12328.492 grad(E)=25.647 E(BOND)=1455.628 E(ANGL)=1130.528 | | E(DIHE)=2314.526 E(IMPR)=265.072 E(VDW )=716.980 E(ELEC)=-18254.415 | | E(HARM)=0.000 E(CDIH)=11.943 E(NCS )=0.000 E(NOE )=31.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8308.900 E(kin)=3958.620 temperature=275.643 | | Etotal =-12267.521 grad(E)=25.601 E(BOND)=1462.861 E(ANGL)=1144.259 | | E(DIHE)=2304.201 E(IMPR)=272.448 E(VDW )=752.402 E(ELEC)=-18246.992 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=32.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.543 E(kin)=24.286 temperature=1.691 | | Etotal =34.027 grad(E)=0.199 E(BOND)=25.817 E(ANGL)=16.640 | | E(DIHE)=11.813 E(IMPR)=12.745 E(VDW )=37.928 E(ELEC)=27.647 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8155.625 E(kin)=3974.189 temperature=276.727 | | Etotal =-12129.814 grad(E)=25.852 E(BOND)=1474.764 E(ANGL)=1156.191 | | E(DIHE)=2296.322 E(IMPR)=274.746 E(VDW )=700.125 E(ELEC)=-18072.747 | | E(HARM)=0.000 E(CDIH)=12.175 E(NCS )=0.000 E(NOE )=28.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=155.150 E(kin)=36.242 temperature=2.524 | | Etotal =140.632 grad(E)=0.333 E(BOND)=32.663 E(ANGL)=33.509 | | E(DIHE)=10.791 E(IMPR)=15.353 E(VDW )=64.214 E(ELEC)=157.501 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=5.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8390.086 E(kin)=3920.638 temperature=272.998 | | Etotal =-12310.724 grad(E)=25.867 E(BOND)=1499.679 E(ANGL)=1149.639 | | E(DIHE)=2288.654 E(IMPR)=280.571 E(VDW )=812.725 E(ELEC)=-18375.573 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=22.778 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8360.888 E(kin)=3953.825 temperature=275.309 | | Etotal =-12314.713 grad(E)=25.540 E(BOND)=1459.021 E(ANGL)=1134.754 | | E(DIHE)=2305.978 E(IMPR)=266.893 E(VDW )=758.282 E(ELEC)=-18281.076 | | E(HARM)=0.000 E(CDIH)=11.571 E(NCS )=0.000 E(NOE )=29.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.894 E(kin)=31.853 temperature=2.218 | | Etotal =38.006 grad(E)=0.224 E(BOND)=29.466 E(ANGL)=19.172 | | E(DIHE)=8.803 E(IMPR)=9.911 E(VDW )=27.134 E(ELEC)=47.286 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=4.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8206.941 E(kin)=3969.098 temperature=276.372 | | Etotal =-12176.039 grad(E)=25.774 E(BOND)=1470.828 E(ANGL)=1150.832 | | E(DIHE)=2298.736 E(IMPR)=272.783 E(VDW )=714.664 E(ELEC)=-18124.829 | | E(HARM)=0.000 E(CDIH)=12.024 E(NCS )=0.000 E(NOE )=28.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.473 E(kin)=36.284 temperature=2.526 | | Etotal =146.984 grad(E)=0.338 E(BOND)=32.614 E(ANGL)=31.941 | | E(DIHE)=11.144 E(IMPR)=14.591 E(VDW )=62.537 E(ELEC)=165.232 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=5.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00778 0.00625 0.00592 ang. mom. [amu A/ps] :-211366.42712-239400.07815-115336.76469 kin. ener. [Kcal/mol] : 0.03878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-8607.641 E(kin)=3598.799 temperature=250.588 | | Etotal =-12206.440 grad(E)=26.328 E(BOND)=1475.034 E(ANGL)=1189.753 | | E(DIHE)=2288.654 E(IMPR)=369.386 E(VDW )=812.725 E(ELEC)=-18375.573 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=22.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9085.814 E(kin)=3614.470 temperature=251.679 | | Etotal =-12700.284 grad(E)=25.052 E(BOND)=1421.095 E(ANGL)=1023.045 | | E(DIHE)=2295.770 E(IMPR)=266.224 E(VDW )=716.475 E(ELEC)=-18471.978 | | E(HARM)=0.000 E(CDIH)=13.801 E(NCS )=0.000 E(NOE )=35.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8917.725 E(kin)=3648.908 temperature=254.077 | | Etotal =-12566.633 grad(E)=25.261 E(BOND)=1400.019 E(ANGL)=1090.576 | | E(DIHE)=2296.704 E(IMPR)=267.686 E(VDW )=735.327 E(ELEC)=-18398.414 | | E(HARM)=0.000 E(CDIH)=12.077 E(NCS )=0.000 E(NOE )=29.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.659 E(kin)=39.911 temperature=2.779 | | Etotal =120.345 grad(E)=0.330 E(BOND)=38.581 E(ANGL)=41.937 | | E(DIHE)=5.157 E(IMPR)=27.832 E(VDW )=33.895 E(ELEC)=26.705 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9167.791 E(kin)=3555.158 temperature=247.549 | | Etotal =-12722.948 grad(E)=24.909 E(BOND)=1457.086 E(ANGL)=1058.595 | | E(DIHE)=2293.729 E(IMPR)=262.329 E(VDW )=756.478 E(ELEC)=-18587.861 | | E(HARM)=0.000 E(CDIH)=10.507 E(NCS )=0.000 E(NOE )=26.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9131.178 E(kin)=3598.832 temperature=250.590 | | Etotal =-12730.011 grad(E)=24.863 E(BOND)=1379.748 E(ANGL)=1066.760 | | E(DIHE)=2282.945 E(IMPR)=251.306 E(VDW )=782.719 E(ELEC)=-18534.898 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=29.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.618 E(kin)=27.259 temperature=1.898 | | Etotal =31.884 grad(E)=0.213 E(BOND)=40.514 E(ANGL)=17.422 | | E(DIHE)=6.980 E(IMPR)=11.279 E(VDW )=32.169 E(ELEC)=51.410 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9024.452 E(kin)=3623.870 temperature=252.334 | | Etotal =-12648.322 grad(E)=25.062 E(BOND)=1389.883 E(ANGL)=1078.668 | | E(DIHE)=2289.825 E(IMPR)=259.496 E(VDW )=759.023 E(ELEC)=-18466.656 | | E(HARM)=0.000 E(CDIH)=11.858 E(NCS )=0.000 E(NOE )=29.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.086 E(kin)=42.366 temperature=2.950 | | Etotal =120.095 grad(E)=0.341 E(BOND)=40.837 E(ANGL)=34.248 | | E(DIHE)=9.219 E(IMPR)=22.759 E(VDW )=40.662 E(ELEC)=79.593 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=4.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9155.862 E(kin)=3639.350 temperature=253.411 | | Etotal =-12795.212 grad(E)=24.836 E(BOND)=1415.556 E(ANGL)=1053.801 | | E(DIHE)=2270.461 E(IMPR)=224.608 E(VDW )=891.275 E(ELEC)=-18694.275 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9158.575 E(kin)=3591.075 temperature=250.050 | | Etotal =-12749.651 grad(E)=24.876 E(BOND)=1376.577 E(ANGL)=1058.012 | | E(DIHE)=2276.375 E(IMPR)=253.404 E(VDW )=841.225 E(ELEC)=-18598.368 | | E(HARM)=0.000 E(CDIH)=13.677 E(NCS )=0.000 E(NOE )=29.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.275 E(kin)=22.389 temperature=1.559 | | Etotal =22.242 grad(E)=0.127 E(BOND)=33.249 E(ANGL)=21.361 | | E(DIHE)=5.913 E(IMPR)=10.399 E(VDW )=32.802 E(ELEC)=40.616 | | E(HARM)=0.000 E(CDIH)=3.164 E(NCS )=0.000 E(NOE )=3.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9069.160 E(kin)=3612.938 temperature=251.572 | | Etotal =-12682.098 grad(E)=25.000 E(BOND)=1385.448 E(ANGL)=1071.783 | | E(DIHE)=2285.341 E(IMPR)=257.465 E(VDW )=786.424 E(ELEC)=-18510.560 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=29.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.998 E(kin)=40.033 temperature=2.788 | | Etotal =109.826 grad(E)=0.301 E(BOND)=38.982 E(ANGL)=32.076 | | E(DIHE)=10.417 E(IMPR)=19.739 E(VDW )=54.429 E(ELEC)=92.889 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9255.713 E(kin)=3600.824 temperature=250.729 | | Etotal =-12856.537 grad(E)=24.783 E(BOND)=1417.607 E(ANGL)=1054.423 | | E(DIHE)=2263.842 E(IMPR)=253.820 E(VDW )=837.679 E(ELEC)=-18728.843 | | E(HARM)=0.000 E(CDIH)=11.036 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9221.306 E(kin)=3601.602 temperature=250.783 | | Etotal =-12822.908 grad(E)=24.752 E(BOND)=1384.371 E(ANGL)=1062.571 | | E(DIHE)=2270.795 E(IMPR)=252.411 E(VDW )=871.532 E(ELEC)=-18703.827 | | E(HARM)=0.000 E(CDIH)=12.458 E(NCS )=0.000 E(NOE )=26.781 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.629 E(kin)=20.778 temperature=1.447 | | Etotal =29.809 grad(E)=0.174 E(BOND)=36.726 E(ANGL)=20.019 | | E(DIHE)=6.819 E(IMPR)=10.902 E(VDW )=22.245 E(ELEC)=27.364 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=4.454 | | 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)=-9107.196 E(kin)=3610.104 temperature=251.375 | | Etotal =-12717.300 grad(E)=24.938 E(BOND)=1385.179 E(ANGL)=1069.480 | | E(DIHE)=2281.705 E(IMPR)=256.202 E(VDW )=807.701 E(ELEC)=-18558.877 | | E(HARM)=0.000 E(CDIH)=12.463 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=137.163 E(kin)=36.524 temperature=2.543 | | Etotal =113.957 grad(E)=0.295 E(BOND)=38.433 E(ANGL)=29.795 | | E(DIHE)=11.519 E(IMPR)=18.075 E(VDW )=60.858 E(ELEC)=116.884 | | E(HARM)=0.000 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00842 0.00797 -0.00779 ang. mom. [amu A/ps] : 118395.42158-175954.89503 -67243.71955 kin. ener. [Kcal/mol] : 0.05615 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-9521.339 E(kin)=3237.232 temperature=225.412 | | Etotal =-12758.571 grad(E)=25.458 E(BOND)=1395.431 E(ANGL)=1092.039 | | E(DIHE)=2263.842 E(IMPR)=336.347 E(VDW )=837.679 E(ELEC)=-18728.843 | | E(HARM)=0.000 E(CDIH)=11.036 E(NCS )=0.000 E(NOE )=33.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9930.437 E(kin)=3236.320 temperature=225.348 | | Etotal =-13166.757 grad(E)=24.088 E(BOND)=1352.751 E(ANGL)=963.846 | | E(DIHE)=2281.266 E(IMPR)=248.904 E(VDW )=904.584 E(ELEC)=-18964.762 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=30.421 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9782.231 E(kin)=3280.584 temperature=228.430 | | Etotal =-13062.815 grad(E)=24.386 E(BOND)=1338.970 E(ANGL)=1012.719 | | E(DIHE)=2278.537 E(IMPR)=257.806 E(VDW )=835.509 E(ELEC)=-18826.059 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=26.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.200 E(kin)=32.408 temperature=2.257 | | Etotal =107.478 grad(E)=0.273 E(BOND)=32.235 E(ANGL)=30.414 | | E(DIHE)=6.965 E(IMPR)=13.618 E(VDW )=36.703 E(ELEC)=93.785 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=2.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10044.935 E(kin)=3276.841 temperature=228.170 | | Etotal =-13321.776 grad(E)=23.462 E(BOND)=1319.505 E(ANGL)=965.171 | | E(DIHE)=2282.489 E(IMPR)=240.549 E(VDW )=941.797 E(ELEC)=-19107.595 | | E(HARM)=0.000 E(CDIH)=10.134 E(NCS )=0.000 E(NOE )=26.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9961.389 E(kin)=3245.906 temperature=226.016 | | Etotal =-13207.295 grad(E)=24.087 E(BOND)=1322.091 E(ANGL)=984.376 | | E(DIHE)=2284.281 E(IMPR)=245.489 E(VDW )=938.265 E(ELEC)=-19022.009 | | E(HARM)=0.000 E(CDIH)=11.267 E(NCS )=0.000 E(NOE )=28.945 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.593 E(kin)=19.529 temperature=1.360 | | Etotal =46.883 grad(E)=0.210 E(BOND)=35.160 E(ANGL)=17.540 | | E(DIHE)=7.339 E(IMPR)=10.967 E(VDW )=21.400 E(ELEC)=55.867 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=2.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9871.810 E(kin)=3263.245 temperature=227.223 | | Etotal =-13135.055 grad(E)=24.236 E(BOND)=1330.531 E(ANGL)=998.548 | | E(DIHE)=2281.409 E(IMPR)=251.647 E(VDW )=886.887 E(ELEC)=-18924.034 | | E(HARM)=0.000 E(CDIH)=12.003 E(NCS )=0.000 E(NOE )=27.955 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.007 E(kin)=31.882 temperature=2.220 | | Etotal =109.970 grad(E)=0.286 E(BOND)=34.769 E(ANGL)=28.586 | | E(DIHE)=7.710 E(IMPR)=13.813 E(VDW )=59.516 E(ELEC)=124.730 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=2.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10175.837 E(kin)=3196.375 temperature=222.567 | | Etotal =-13372.212 grad(E)=24.008 E(BOND)=1353.522 E(ANGL)=961.613 | | E(DIHE)=2271.818 E(IMPR)=242.712 E(VDW )=919.441 E(ELEC)=-19158.377 | | E(HARM)=0.000 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=26.442 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10116.888 E(kin)=3245.677 temperature=226.000 | | Etotal =-13362.565 grad(E)=23.872 E(BOND)=1308.129 E(ANGL)=972.833 | | E(DIHE)=2275.319 E(IMPR)=229.979 E(VDW )=917.138 E(ELEC)=-19107.452 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=29.398 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.434 E(kin)=27.731 temperature=1.931 | | Etotal =58.207 grad(E)=0.195 E(BOND)=40.374 E(ANGL)=22.205 | | E(DIHE)=6.591 E(IMPR)=11.357 E(VDW )=27.742 E(ELEC)=33.501 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9953.502 E(kin)=3257.389 temperature=226.815 | | Etotal =-13210.892 grad(E)=24.115 E(BOND)=1323.063 E(ANGL)=989.976 | | E(DIHE)=2279.379 E(IMPR)=244.425 E(VDW )=896.970 E(ELEC)=-18985.173 | | E(HARM)=0.000 E(CDIH)=12.032 E(NCS )=0.000 E(NOE )=28.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.124 E(kin)=31.663 temperature=2.205 | | Etotal =143.854 grad(E)=0.311 E(BOND)=38.220 E(ANGL)=29.259 | | E(DIHE)=7.896 E(IMPR)=16.569 E(VDW )=53.117 E(ELEC)=134.988 | | E(HARM)=0.000 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10143.677 E(kin)=3193.429 temperature=222.362 | | Etotal =-13337.107 grad(E)=24.041 E(BOND)=1346.855 E(ANGL)=1020.901 | | E(DIHE)=2296.700 E(IMPR)=245.287 E(VDW )=901.090 E(ELEC)=-19183.006 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=26.260 | | 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)=-10156.124 E(kin)=3227.730 temperature=224.750 | | Etotal =-13383.854 grad(E)=23.765 E(BOND)=1307.365 E(ANGL)=966.203 | | E(DIHE)=2279.050 E(IMPR)=233.765 E(VDW )=916.331 E(ELEC)=-19123.906 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=27.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.154 E(kin)=26.461 temperature=1.843 | | Etotal =28.975 grad(E)=0.214 E(BOND)=30.810 E(ANGL)=22.984 | | E(DIHE)=7.721 E(IMPR)=12.228 E(VDW )=15.634 E(ELEC)=41.948 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10004.158 E(kin)=3249.974 temperature=226.299 | | Etotal =-13254.132 grad(E)=24.028 E(BOND)=1319.139 E(ANGL)=984.033 | | E(DIHE)=2279.297 E(IMPR)=241.760 E(VDW )=901.811 E(ELEC)=-19019.857 | | E(HARM)=0.000 E(CDIH)=11.452 E(NCS )=0.000 E(NOE )=28.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.271 E(kin)=33.044 temperature=2.301 | | Etotal =146.081 grad(E)=0.327 E(BOND)=37.136 E(ANGL)=29.666 | | E(DIHE)=7.854 E(IMPR)=16.266 E(VDW )=47.407 E(ELEC)=133.098 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=3.844 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.02489 -0.00058 0.00458 ang. mom. [amu A/ps] : 1132.43654 4913.05654 62946.80480 kin. ener. [Kcal/mol] : 0.18444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-10451.556 E(kin)=2850.994 temperature=198.517 | | Etotal =-13302.550 grad(E)=24.214 E(BOND)=1326.355 E(ANGL)=1058.782 | | E(DIHE)=2296.700 E(IMPR)=262.464 E(VDW )=901.090 E(ELEC)=-19183.006 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=26.260 | | 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 620593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10881.620 E(kin)=2898.357 temperature=201.815 | | Etotal =-13779.977 grad(E)=22.787 E(BOND)=1222.334 E(ANGL)=905.637 | | E(DIHE)=2294.803 E(IMPR)=224.192 E(VDW )=922.136 E(ELEC)=-19384.987 | | E(HARM)=0.000 E(CDIH)=12.149 E(NCS )=0.000 E(NOE )=23.758 | | 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)=-10705.552 E(kin)=2925.506 temperature=203.706 | | Etotal =-13631.059 grad(E)=22.999 E(BOND)=1237.550 E(ANGL)=924.288 | | E(DIHE)=2290.192 E(IMPR)=229.014 E(VDW )=923.316 E(ELEC)=-19275.098 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=27.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.084 E(kin)=27.455 temperature=1.912 | | Etotal =111.747 grad(E)=0.315 E(BOND)=24.161 E(ANGL)=30.956 | | E(DIHE)=4.548 E(IMPR)=14.233 E(VDW )=10.012 E(ELEC)=58.369 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10939.714 E(kin)=2847.466 temperature=198.272 | | Etotal =-13787.180 grad(E)=22.677 E(BOND)=1235.976 E(ANGL)=872.366 | | E(DIHE)=2298.687 E(IMPR)=204.042 E(VDW )=1031.048 E(ELEC)=-19466.882 | | E(HARM)=0.000 E(CDIH)=9.007 E(NCS )=0.000 E(NOE )=28.574 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10924.952 E(kin)=2878.034 temperature=200.400 | | Etotal =-13802.986 grad(E)=22.574 E(BOND)=1217.263 E(ANGL)=885.787 | | E(DIHE)=2289.847 E(IMPR)=214.355 E(VDW )=992.296 E(ELEC)=-19444.580 | | E(HARM)=0.000 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=28.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.682 E(kin)=20.404 temperature=1.421 | | Etotal =20.086 grad(E)=0.203 E(BOND)=22.463 E(ANGL)=19.410 | | E(DIHE)=5.418 E(IMPR)=7.794 E(VDW )=36.816 E(ELEC)=34.719 | | E(HARM)=0.000 E(CDIH)=2.226 E(NCS )=0.000 E(NOE )=3.522 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10815.252 E(kin)=2901.770 temperature=202.053 | | Etotal =-13717.022 grad(E)=22.786 E(BOND)=1227.407 E(ANGL)=905.037 | | E(DIHE)=2290.020 E(IMPR)=221.685 E(VDW )=957.806 E(ELEC)=-19359.839 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=27.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.090 E(kin)=33.889 temperature=2.360 | | Etotal =117.623 grad(E)=0.340 E(BOND)=25.438 E(ANGL)=32.219 | | E(DIHE)=5.005 E(IMPR)=13.616 E(VDW )=43.788 E(ELEC)=97.402 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10984.479 E(kin)=2910.373 temperature=202.652 | | Etotal =-13894.852 grad(E)=22.029 E(BOND)=1195.204 E(ANGL)=864.270 | | E(DIHE)=2291.493 E(IMPR)=217.277 E(VDW )=953.056 E(ELEC)=-19451.286 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=24.454 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10965.932 E(kin)=2878.632 temperature=200.442 | | Etotal =-13844.564 grad(E)=22.443 E(BOND)=1215.174 E(ANGL)=879.479 | | E(DIHE)=2294.827 E(IMPR)=216.370 E(VDW )=1006.161 E(ELEC)=-19492.804 | | E(HARM)=0.000 E(CDIH)=9.925 E(NCS )=0.000 E(NOE )=26.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.904 E(kin)=20.895 temperature=1.455 | | Etotal =24.665 grad(E)=0.193 E(BOND)=18.783 E(ANGL)=15.510 | | E(DIHE)=4.622 E(IMPR)=6.872 E(VDW )=27.501 E(ELEC)=29.433 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10865.479 E(kin)=2894.058 temperature=201.516 | | Etotal =-13759.536 grad(E)=22.672 E(BOND)=1223.329 E(ANGL)=896.518 | | E(DIHE)=2291.622 E(IMPR)=219.913 E(VDW )=973.924 E(ELEC)=-19404.161 | | E(HARM)=0.000 E(CDIH)=11.957 E(NCS )=0.000 E(NOE )=27.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.384 E(kin)=32.096 temperature=2.235 | | Etotal =114.198 grad(E)=0.340 E(BOND)=24.129 E(ANGL)=30.289 | | E(DIHE)=5.381 E(IMPR)=12.067 E(VDW )=45.277 E(ELEC)=102.676 | | E(HARM)=0.000 E(CDIH)=2.917 E(NCS )=0.000 E(NOE )=4.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10990.239 E(kin)=2806.347 temperature=195.409 | | Etotal =-13796.586 grad(E)=22.594 E(BOND)=1211.423 E(ANGL)=906.318 | | E(DIHE)=2281.949 E(IMPR)=218.554 E(VDW )=924.818 E(ELEC)=-19384.991 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=32.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11008.543 E(kin)=2870.846 temperature=199.900 | | Etotal =-13879.390 grad(E)=22.352 E(BOND)=1204.637 E(ANGL)=881.624 | | E(DIHE)=2291.229 E(IMPR)=215.470 E(VDW )=928.345 E(ELEC)=-19434.776 | | E(HARM)=0.000 E(CDIH)=9.339 E(NCS )=0.000 E(NOE )=24.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.196 E(kin)=24.902 temperature=1.734 | | Etotal =27.358 grad(E)=0.135 E(BOND)=20.464 E(ANGL)=19.458 | | E(DIHE)=5.252 E(IMPR)=7.766 E(VDW )=12.116 E(ELEC)=30.705 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10901.245 E(kin)=2888.255 temperature=201.112 | | Etotal =-13789.500 grad(E)=22.592 E(BOND)=1218.656 E(ANGL)=892.794 | | E(DIHE)=2291.524 E(IMPR)=218.802 E(VDW )=962.529 E(ELEC)=-19411.814 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.560 E(kin)=32.073 temperature=2.233 | | Etotal =112.523 grad(E)=0.332 E(BOND)=24.635 E(ANGL)=28.711 | | E(DIHE)=5.352 E(IMPR)=11.313 E(VDW )=44.314 E(ELEC)=91.205 | | E(HARM)=0.000 E(CDIH)=3.096 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.02464 0.01234 -0.02148 ang. mom. [amu A/ps] : -49402.08257 22276.03138 117434.04416 kin. ener. [Kcal/mol] : 0.35135 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-11321.333 E(kin)=2452.356 temperature=170.760 | | Etotal =-13773.689 grad(E)=22.678 E(BOND)=1193.959 E(ANGL)=939.671 | | E(DIHE)=2281.949 E(IMPR)=225.562 E(VDW )=924.818 E(ELEC)=-19384.991 | | E(HARM)=0.000 E(CDIH)=13.039 E(NCS )=0.000 E(NOE )=32.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11674.200 E(kin)=2558.853 temperature=178.175 | | Etotal =-14233.053 grad(E)=21.070 E(BOND)=1162.177 E(ANGL)=812.145 | | E(DIHE)=2276.940 E(IMPR)=191.479 E(VDW )=977.531 E(ELEC)=-19684.497 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=22.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11522.200 E(kin)=2558.122 temperature=178.124 | | Etotal =-14080.321 grad(E)=21.442 E(BOND)=1168.660 E(ANGL)=828.196 | | E(DIHE)=2278.750 E(IMPR)=199.767 E(VDW )=942.867 E(ELEC)=-19533.308 | | E(HARM)=0.000 E(CDIH)=9.364 E(NCS )=0.000 E(NOE )=25.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.317 E(kin)=27.456 temperature=1.912 | | Etotal =108.292 grad(E)=0.354 E(BOND)=19.602 E(ANGL)=27.443 | | E(DIHE)=2.653 E(IMPR)=9.838 E(VDW )=30.710 E(ELEC)=100.049 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=4.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11777.461 E(kin)=2530.273 temperature=176.185 | | Etotal =-14307.734 grad(E)=20.819 E(BOND)=1160.819 E(ANGL)=772.285 | | E(DIHE)=2297.063 E(IMPR)=181.936 E(VDW )=1063.166 E(ELEC)=-19820.319 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=29.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11775.233 E(kin)=2525.053 temperature=175.822 | | Etotal =-14300.285 grad(E)=20.873 E(BOND)=1146.602 E(ANGL)=788.859 | | E(DIHE)=2289.363 E(IMPR)=189.061 E(VDW )=1052.428 E(ELEC)=-19800.390 | | E(HARM)=0.000 E(CDIH)=9.648 E(NCS )=0.000 E(NOE )=24.143 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.022 E(kin)=27.687 temperature=1.928 | | Etotal =20.864 grad(E)=0.178 E(BOND)=23.135 E(ANGL)=15.637 | | E(DIHE)=5.604 E(IMPR)=7.708 E(VDW )=44.415 E(ELEC)=48.221 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11648.716 E(kin)=2541.587 temperature=176.973 | | Etotal =-14190.303 grad(E)=21.158 E(BOND)=1157.631 E(ANGL)=808.528 | | E(DIHE)=2284.057 E(IMPR)=194.414 E(VDW )=997.647 E(ELEC)=-19666.849 | | E(HARM)=0.000 E(CDIH)=9.506 E(NCS )=0.000 E(NOE )=24.763 | | 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 100 steps ----------------------- | E(kin)+E(total)=152.387 E(kin)=32.149 temperature=2.239 | | Etotal =134.823 grad(E)=0.399 E(BOND)=24.112 E(ANGL)=29.760 | | E(DIHE)=6.883 E(IMPR)=10.332 E(VDW )=66.774 E(ELEC)=154.922 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11827.282 E(kin)=2515.520 temperature=175.158 | | Etotal =-14342.802 grad(E)=20.727 E(BOND)=1135.884 E(ANGL)=803.468 | | E(DIHE)=2284.611 E(IMPR)=195.708 E(VDW )=1132.394 E(ELEC)=-19933.576 | | E(HARM)=0.000 E(CDIH)=9.098 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11802.196 E(kin)=2518.936 temperature=175.396 | | Etotal =-14321.132 grad(E)=20.801 E(BOND)=1139.501 E(ANGL)=785.396 | | E(DIHE)=2283.934 E(IMPR)=193.436 E(VDW )=1078.443 E(ELEC)=-19840.554 | | E(HARM)=0.000 E(CDIH)=10.781 E(NCS )=0.000 E(NOE )=27.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.269 E(kin)=15.079 temperature=1.050 | | Etotal =22.435 grad(E)=0.152 E(BOND)=22.655 E(ANGL)=12.733 | | E(DIHE)=4.382 E(IMPR)=7.897 E(VDW )=27.116 E(ELEC)=41.635 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=3.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11699.876 E(kin)=2534.037 temperature=176.447 | | Etotal =-14233.913 grad(E)=21.039 E(BOND)=1151.588 E(ANGL)=800.817 | | E(DIHE)=2284.016 E(IMPR)=194.088 E(VDW )=1024.579 E(ELEC)=-19724.751 | | E(HARM)=0.000 E(CDIH)=9.931 E(NCS )=0.000 E(NOE )=25.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.275 E(kin)=29.646 temperature=2.064 | | Etotal =126.845 grad(E)=0.377 E(BOND)=25.134 E(ANGL)=27.629 | | E(DIHE)=6.164 E(IMPR)=9.600 E(VDW )=68.325 E(ELEC)=152.589 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11831.675 E(kin)=2527.215 temperature=175.972 | | Etotal =-14358.890 grad(E)=20.440 E(BOND)=1150.206 E(ANGL)=806.595 | | E(DIHE)=2286.549 E(IMPR)=193.513 E(VDW )=1018.273 E(ELEC)=-19845.732 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=22.683 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11828.442 E(kin)=2513.753 temperature=175.035 | | Etotal =-14342.195 grad(E)=20.740 E(BOND)=1138.947 E(ANGL)=792.492 | | E(DIHE)=2278.845 E(IMPR)=192.369 E(VDW )=1078.979 E(ELEC)=-19858.470 | | E(HARM)=0.000 E(CDIH)=9.142 E(NCS )=0.000 E(NOE )=25.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.414 E(kin)=17.178 temperature=1.196 | | Etotal =19.015 grad(E)=0.139 E(BOND)=17.048 E(ANGL)=15.830 | | E(DIHE)=5.325 E(IMPR)=6.837 E(VDW )=29.576 E(ELEC)=24.610 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=1.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11732.018 E(kin)=2528.966 temperature=176.094 | | Etotal =-14260.983 grad(E)=20.964 E(BOND)=1148.427 E(ANGL)=798.736 | | E(DIHE)=2282.723 E(IMPR)=193.658 E(VDW )=1038.179 E(ELEC)=-19758.180 | | E(HARM)=0.000 E(CDIH)=9.734 E(NCS )=0.000 E(NOE )=25.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.906 E(kin)=28.462 temperature=1.982 | | Etotal =119.816 grad(E)=0.358 E(BOND)=24.009 E(ANGL)=25.459 | | E(DIHE)=6.371 E(IMPR)=9.020 E(VDW )=65.382 E(ELEC)=144.799 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=3.805 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.02268 -0.00605 0.03819 ang. mom. [amu A/ps] : 29669.41071-109911.93471 3760.18426 kin. ener. [Kcal/mol] : 0.57854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-12183.335 E(kin)=2144.817 temperature=149.346 | | Etotal =-14328.152 grad(E)=20.603 E(BOND)=1140.707 E(ANGL)=838.408 | | E(DIHE)=2286.549 E(IMPR)=201.939 E(VDW )=1018.273 E(ELEC)=-19845.732 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=22.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12543.139 E(kin)=2174.128 temperature=151.387 | | Etotal =-14717.267 grad(E)=19.488 E(BOND)=1104.849 E(ANGL)=725.126 | | E(DIHE)=2285.640 E(IMPR)=165.580 E(VDW )=1152.909 E(ELEC)=-20186.348 | | E(HARM)=0.000 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=24.616 | | 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)=-12406.881 E(kin)=2198.535 temperature=153.086 | | Etotal =-14605.416 grad(E)=19.839 E(BOND)=1083.115 E(ANGL)=740.848 | | E(DIHE)=2282.136 E(IMPR)=184.188 E(VDW )=1055.532 E(ELEC)=-19986.002 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.656 E(kin)=28.551 temperature=1.988 | | Etotal =103.032 grad(E)=0.289 E(BOND)=22.289 E(ANGL)=29.572 | | E(DIHE)=4.836 E(IMPR)=6.993 E(VDW )=56.312 E(ELEC)=115.341 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=1.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12588.897 E(kin)=2169.957 temperature=151.096 | | Etotal =-14758.854 grad(E)=19.492 E(BOND)=1097.807 E(ANGL)=699.769 | | E(DIHE)=2286.717 E(IMPR)=180.290 E(VDW )=1167.256 E(ELEC)=-20224.032 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=25.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12579.007 E(kin)=2159.874 temperature=150.394 | | Etotal =-14738.881 grad(E)=19.475 E(BOND)=1074.591 E(ANGL)=709.737 | | E(DIHE)=2283.710 E(IMPR)=178.119 E(VDW )=1159.908 E(ELEC)=-20179.654 | | E(HARM)=0.000 E(CDIH)=9.100 E(NCS )=0.000 E(NOE )=25.607 | | 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)=10.475 E(kin)=16.601 temperature=1.156 | | Etotal =15.238 grad(E)=0.165 E(BOND)=28.404 E(ANGL)=11.918 | | E(DIHE)=5.538 E(IMPR)=6.620 E(VDW )=19.068 E(ELEC)=40.481 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=1.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12492.944 E(kin)=2179.204 temperature=151.740 | | Etotal =-14672.148 grad(E)=19.657 E(BOND)=1078.853 E(ANGL)=725.292 | | E(DIHE)=2282.923 E(IMPR)=181.153 E(VDW )=1107.720 E(ELEC)=-20082.828 | | E(HARM)=0.000 E(CDIH)=8.609 E(NCS )=0.000 E(NOE )=26.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.915 E(kin)=30.316 temperature=2.111 | | Etotal =99.384 grad(E)=0.297 E(BOND)=25.883 E(ANGL)=27.391 | | E(DIHE)=5.258 E(IMPR)=7.455 E(VDW )=67.014 E(ELEC)=129.793 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=1.990 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12606.348 E(kin)=2146.068 temperature=149.433 | | Etotal =-14752.416 grad(E)=19.163 E(BOND)=1040.608 E(ANGL)=706.336 | | E(DIHE)=2279.335 E(IMPR)=177.457 E(VDW )=1105.490 E(ELEC)=-20093.207 | | E(HARM)=0.000 E(CDIH)=8.138 E(NCS )=0.000 E(NOE )=23.427 | | 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)=-12632.937 E(kin)=2155.193 temperature=150.068 | | Etotal =-14788.130 grad(E)=19.363 E(BOND)=1071.853 E(ANGL)=708.049 | | E(DIHE)=2279.185 E(IMPR)=173.040 E(VDW )=1136.209 E(ELEC)=-20190.188 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=25.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.713 E(kin)=22.648 temperature=1.577 | | Etotal =28.207 grad(E)=0.157 E(BOND)=24.161 E(ANGL)=14.620 | | E(DIHE)=2.559 E(IMPR)=4.362 E(VDW )=24.924 E(ELEC)=44.104 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=2.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12539.608 E(kin)=2171.201 temperature=151.183 | | Etotal =-14710.809 grad(E)=19.559 E(BOND)=1076.520 E(ANGL)=719.544 | | E(DIHE)=2281.677 E(IMPR)=178.449 E(VDW )=1117.216 E(ELEC)=-20118.614 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=25.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.412 E(kin)=30.196 temperature=2.103 | | Etotal =99.193 grad(E)=0.294 E(BOND)=25.536 E(ANGL)=25.248 | | E(DIHE)=4.870 E(IMPR)=7.617 E(VDW )=58.150 E(ELEC)=120.169 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=2.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12610.408 E(kin)=2160.299 temperature=150.424 | | Etotal =-14770.707 grad(E)=19.386 E(BOND)=1044.547 E(ANGL)=738.096 | | E(DIHE)=2273.603 E(IMPR)=174.224 E(VDW )=1079.360 E(ELEC)=-20113.121 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=22.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12606.038 E(kin)=2155.470 temperature=150.087 | | Etotal =-14761.509 grad(E)=19.452 E(BOND)=1069.430 E(ANGL)=717.113 | | E(DIHE)=2273.364 E(IMPR)=179.279 E(VDW )=1100.184 E(ELEC)=-20135.598 | | E(HARM)=0.000 E(CDIH)=8.870 E(NCS )=0.000 E(NOE )=25.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.428 E(kin)=17.326 temperature=1.206 | | Etotal =21.215 grad(E)=0.143 E(BOND)=24.187 E(ANGL)=15.719 | | E(DIHE)=3.586 E(IMPR)=4.944 E(VDW )=10.087 E(ELEC)=24.544 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=2.298 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12556.216 E(kin)=2167.268 temperature=150.909 | | Etotal =-14723.484 grad(E)=19.532 E(BOND)=1074.747 E(ANGL)=718.936 | | E(DIHE)=2279.599 E(IMPR)=178.656 E(VDW )=1112.958 E(ELEC)=-20122.860 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=25.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=107.582 E(kin)=28.378 temperature=1.976 | | Etotal =89.297 grad(E)=0.268 E(BOND)=25.392 E(ANGL)=23.259 | | E(DIHE)=5.828 E(IMPR)=7.054 E(VDW )=51.145 E(ELEC)=105.048 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=2.357 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : 0.00134 0.00070 -0.00255 ang. mom. [amu A/ps] : -30011.41290 60549.11442 -38343.25140 kin. ener. [Kcal/mol] : 0.00253 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-12922.698 E(kin)=1813.199 temperature=126.255 | | Etotal =-14735.897 grad(E)=19.591 E(BOND)=1044.547 E(ANGL)=767.950 | | E(DIHE)=2273.603 E(IMPR)=179.181 E(VDW )=1079.360 E(ELEC)=-20113.121 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=22.866 | | 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 633854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633864 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13339.657 E(kin)=1811.097 temperature=126.108 | | Etotal =-15150.754 grad(E)=18.011 E(BOND)=987.572 E(ANGL)=611.599 | | E(DIHE)=2275.605 E(IMPR)=159.549 E(VDW )=1075.094 E(ELEC)=-20291.933 | | E(HARM)=0.000 E(CDIH)=8.158 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13192.272 E(kin)=1845.903 temperature=128.532 | | Etotal =-15038.175 grad(E)=18.305 E(BOND)=1007.150 E(ANGL)=652.326 | | E(DIHE)=2271.681 E(IMPR)=165.053 E(VDW )=1080.243 E(ELEC)=-20247.827 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.774 E(kin)=31.348 temperature=2.183 | | Etotal =100.114 grad(E)=0.345 E(BOND)=26.256 E(ANGL)=29.344 | | E(DIHE)=3.995 E(IMPR)=4.919 E(VDW )=12.248 E(ELEC)=64.015 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=1.321 | | 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 634040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13431.836 E(kin)=1807.273 temperature=125.842 | | Etotal =-15239.110 grad(E)=17.523 E(BOND)=984.389 E(ANGL)=610.367 | | E(DIHE)=2277.731 E(IMPR)=159.879 E(VDW )=1210.193 E(ELEC)=-20514.794 | | E(HARM)=0.000 E(CDIH)=7.377 E(NCS )=0.000 E(NOE )=25.748 | | 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)=-13393.016 E(kin)=1805.860 temperature=125.744 | | Etotal =-15198.876 grad(E)=17.817 E(BOND)=980.527 E(ANGL)=615.940 | | E(DIHE)=2274.023 E(IMPR)=154.729 E(VDW )=1140.168 E(ELEC)=-20395.507 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=23.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.948 E(kin)=14.744 temperature=1.027 | | Etotal =25.543 grad(E)=0.230 E(BOND)=15.849 E(ANGL)=11.256 | | E(DIHE)=3.676 E(IMPR)=5.471 E(VDW )=30.509 E(ELEC)=45.383 | | E(HARM)=0.000 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=2.203 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13292.644 E(kin)=1825.881 temperature=127.138 | | Etotal =-15118.526 grad(E)=18.061 E(BOND)=993.838 E(ANGL)=634.133 | | E(DIHE)=2272.852 E(IMPR)=159.891 E(VDW )=1110.206 E(ELEC)=-20321.667 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=24.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.705 E(kin)=31.637 temperature=2.203 | | Etotal =108.599 grad(E)=0.381 E(BOND)=25.446 E(ANGL)=28.720 | | E(DIHE)=4.014 E(IMPR)=7.329 E(VDW )=37.923 E(ELEC)=92.364 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=1.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13443.211 E(kin)=1806.143 temperature=125.763 | | Etotal =-15249.354 grad(E)=17.688 E(BOND)=990.040 E(ANGL)=621.860 | | E(DIHE)=2271.159 E(IMPR)=154.654 E(VDW )=1212.785 E(ELEC)=-20533.201 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=24.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13446.220 E(kin)=1796.933 temperature=125.122 | | Etotal =-15243.152 grad(E)=17.695 E(BOND)=976.754 E(ANGL)=621.231 | | E(DIHE)=2275.225 E(IMPR)=160.094 E(VDW )=1218.539 E(ELEC)=-20527.724 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.898 E(kin)=12.463 temperature=0.868 | | Etotal =13.751 grad(E)=0.139 E(BOND)=16.187 E(ANGL)=9.313 | | E(DIHE)=5.031 E(IMPR)=5.968 E(VDW )=9.478 E(ELEC)=17.841 | | E(HARM)=0.000 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=2.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13343.836 E(kin)=1816.232 temperature=126.466 | | Etotal =-15160.068 grad(E)=17.939 E(BOND)=988.144 E(ANGL)=629.832 | | E(DIHE)=2273.643 E(IMPR)=159.958 E(VDW )=1146.317 E(ELEC)=-20390.353 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=24.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.775 E(kin)=30.088 temperature=2.095 | | Etotal =106.663 grad(E)=0.365 E(BOND)=24.163 E(ANGL)=24.815 | | E(DIHE)=4.520 E(IMPR)=6.906 E(VDW )=59.973 E(ELEC)=123.406 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=2.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13453.502 E(kin)=1799.892 temperature=125.328 | | Etotal =-15253.394 grad(E)=17.823 E(BOND)=984.999 E(ANGL)=634.815 | | E(DIHE)=2279.907 E(IMPR)=166.805 E(VDW )=1180.721 E(ELEC)=-20532.883 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=22.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13450.003 E(kin)=1796.326 temperature=125.080 | | Etotal =-15246.329 grad(E)=17.699 E(BOND)=977.290 E(ANGL)=626.451 | | E(DIHE)=2278.939 E(IMPR)=163.060 E(VDW )=1180.022 E(ELEC)=-20502.895 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=23.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.100 E(kin)=10.702 temperature=0.745 | | Etotal =11.200 grad(E)=0.126 E(BOND)=17.437 E(ANGL)=13.497 | | E(DIHE)=4.969 E(IMPR)=5.488 E(VDW )=11.139 E(ELEC)=17.081 | | E(HARM)=0.000 E(CDIH)=1.313 E(NCS )=0.000 E(NOE )=2.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13370.378 E(kin)=1811.255 temperature=126.119 | | Etotal =-15181.633 grad(E)=17.879 E(BOND)=985.430 E(ANGL)=628.987 | | E(DIHE)=2274.967 E(IMPR)=160.734 E(VDW )=1154.743 E(ELEC)=-20418.488 | | E(HARM)=0.000 E(CDIH)=8.025 E(NCS )=0.000 E(NOE )=23.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.058 E(kin)=27.962 temperature=1.947 | | Etotal =99.797 grad(E)=0.339 E(BOND)=23.151 E(ANGL)=22.573 | | E(DIHE)=5.172 E(IMPR)=6.716 E(VDW )=54.236 E(ELEC)=117.769 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=2.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00095 0.01054 -0.00737 ang. mom. [amu A/ps] : -97591.76591-136722.96859 89983.40387 kin. ener. [Kcal/mol] : 0.04788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-13787.905 E(kin)=1442.686 temperature=100.456 | | Etotal =-15230.591 grad(E)=17.938 E(BOND)=984.999 E(ANGL)=657.618 | | E(DIHE)=2279.907 E(IMPR)=166.805 E(VDW )=1180.721 E(ELEC)=-20532.883 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=22.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14182.954 E(kin)=1464.633 temperature=101.984 | | Etotal =-15647.586 grad(E)=16.354 E(BOND)=921.624 E(ANGL)=536.041 | | E(DIHE)=2270.088 E(IMPR)=148.589 E(VDW )=1202.534 E(ELEC)=-20756.580 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=24.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14021.675 E(kin)=1484.720 temperature=103.382 | | Etotal =-15506.395 grad(E)=16.865 E(BOND)=922.328 E(ANGL)=580.292 | | E(DIHE)=2275.212 E(IMPR)=154.209 E(VDW )=1157.955 E(ELEC)=-20627.636 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=23.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.305 E(kin)=21.966 temperature=1.530 | | Etotal =108.736 grad(E)=0.370 E(BOND)=25.735 E(ANGL)=27.054 | | E(DIHE)=4.662 E(IMPR)=4.840 E(VDW )=22.064 E(ELEC)=74.252 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14235.410 E(kin)=1447.319 temperature=100.778 | | Etotal =-15682.730 grad(E)=16.084 E(BOND)=931.000 E(ANGL)=520.138 | | E(DIHE)=2285.798 E(IMPR)=146.439 E(VDW )=1284.718 E(ELEC)=-20881.691 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=23.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14215.629 E(kin)=1441.936 temperature=100.403 | | Etotal =-15657.565 grad(E)=16.328 E(BOND)=905.159 E(ANGL)=545.610 | | E(DIHE)=2277.676 E(IMPR)=143.416 E(VDW )=1251.683 E(ELEC)=-20814.230 | | E(HARM)=0.000 E(CDIH)=8.104 E(NCS )=0.000 E(NOE )=25.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.688 E(kin)=11.653 temperature=0.811 | | Etotal =14.859 grad(E)=0.180 E(BOND)=23.577 E(ANGL)=11.580 | | E(DIHE)=4.468 E(IMPR)=6.006 E(VDW )=27.778 E(ELEC)=41.562 | | E(HARM)=0.000 E(CDIH)=1.161 E(NCS )=0.000 E(NOE )=1.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14118.652 E(kin)=1463.328 temperature=101.893 | | Etotal =-15581.980 grad(E)=16.597 E(BOND)=913.743 E(ANGL)=562.951 | | E(DIHE)=2276.444 E(IMPR)=148.812 E(VDW )=1204.819 E(ELEC)=-20720.933 | | E(HARM)=0.000 E(CDIH)=7.997 E(NCS )=0.000 E(NOE )=24.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.671 E(kin)=27.690 temperature=1.928 | | Etotal =108.329 grad(E)=0.396 E(BOND)=26.130 E(ANGL)=27.087 | | E(DIHE)=4.729 E(IMPR)=7.673 E(VDW )=53.155 E(ELEC)=111.017 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14266.129 E(kin)=1433.637 temperature=99.826 | | Etotal =-15699.767 grad(E)=16.072 E(BOND)=913.222 E(ANGL)=529.662 | | E(DIHE)=2270.309 E(IMPR)=140.286 E(VDW )=1250.133 E(ELEC)=-20838.095 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=26.229 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14253.222 E(kin)=1439.617 temperature=100.242 | | Etotal =-15692.839 grad(E)=16.225 E(BOND)=905.987 E(ANGL)=540.007 | | E(DIHE)=2271.438 E(IMPR)=143.096 E(VDW )=1278.787 E(ELEC)=-20863.428 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=23.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.209 E(kin)=10.027 temperature=0.698 | | Etotal =13.464 grad(E)=0.169 E(BOND)=21.182 E(ANGL)=8.403 | | E(DIHE)=5.651 E(IMPR)=4.645 E(VDW )=10.939 E(ELEC)=24.697 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14163.509 E(kin)=1455.425 temperature=101.343 | | Etotal =-15618.933 grad(E)=16.473 E(BOND)=911.158 E(ANGL)=555.303 | | E(DIHE)=2274.775 E(IMPR)=146.907 E(VDW )=1229.475 E(ELEC)=-20768.431 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=23.976 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.267 E(kin)=25.877 temperature=1.802 | | Etotal =103.029 grad(E)=0.380 E(BOND)=24.862 E(ANGL)=25.093 | | E(DIHE)=5.579 E(IMPR)=7.328 E(VDW )=56.030 E(ELEC)=113.719 | | E(HARM)=0.000 E(CDIH)=1.132 E(NCS )=0.000 E(NOE )=2.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14239.277 E(kin)=1428.219 temperature=99.448 | | Etotal =-15667.496 grad(E)=16.344 E(BOND)=944.918 E(ANGL)=554.183 | | E(DIHE)=2271.863 E(IMPR)=148.672 E(VDW )=1256.048 E(ELEC)=-20874.914 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14247.428 E(kin)=1432.956 temperature=99.778 | | Etotal =-15680.384 grad(E)=16.246 E(BOND)=906.616 E(ANGL)=547.835 | | E(DIHE)=2269.840 E(IMPR)=144.673 E(VDW )=1230.019 E(ELEC)=-20813.256 | | E(HARM)=0.000 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=25.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.130 E(kin)=10.594 temperature=0.738 | | Etotal =12.224 grad(E)=0.109 E(BOND)=23.640 E(ANGL)=13.542 | | E(DIHE)=2.699 E(IMPR)=3.024 E(VDW )=10.375 E(ELEC)=25.375 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=1.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14184.488 E(kin)=1449.807 temperature=100.951 | | Etotal =-15634.296 grad(E)=16.416 E(BOND)=910.022 E(ANGL)=553.436 | | E(DIHE)=2273.542 E(IMPR)=146.349 E(VDW )=1229.611 E(ELEC)=-20779.637 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=24.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.679 E(kin)=24.998 temperature=1.741 | | Etotal =93.309 grad(E)=0.348 E(BOND)=24.641 E(ANGL)=22.990 | | E(DIHE)=5.452 E(IMPR)=6.595 E(VDW )=48.800 E(ELEC)=101.176 | | E(HARM)=0.000 E(CDIH)=1.276 E(NCS )=0.000 E(NOE )=2.319 | | 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] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.02095 -0.00137 0.00096 ang. mom. [amu A/ps] : 15136.21092 73805.10882 32908.53579 kin. ener. [Kcal/mol] : 0.12717 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-14600.432 E(kin)=1067.065 temperature=74.301 | | Etotal =-15667.496 grad(E)=16.344 E(BOND)=944.918 E(ANGL)=554.183 | | E(DIHE)=2271.863 E(IMPR)=148.672 E(VDW )=1256.048 E(ELEC)=-20874.914 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=26.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14986.834 E(kin)=1103.030 temperature=76.805 | | Etotal =-16089.864 grad(E)=14.068 E(BOND)=842.370 E(ANGL)=454.978 | | E(DIHE)=2267.643 E(IMPR)=129.016 E(VDW )=1296.211 E(ELEC)=-21113.613 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=25.487 | | 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)=-14847.662 E(kin)=1124.373 temperature=78.291 | | Etotal =-15972.034 grad(E)=14.699 E(BOND)=833.819 E(ANGL)=485.634 | | E(DIHE)=2268.860 E(IMPR)=132.254 E(VDW )=1248.809 E(ELEC)=-20973.448 | | E(HARM)=0.000 E(CDIH)=7.315 E(NCS )=0.000 E(NOE )=24.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.673 E(kin)=31.053 temperature=2.162 | | Etotal =99.755 grad(E)=0.443 E(BOND)=28.512 E(ANGL)=22.039 | | E(DIHE)=2.405 E(IMPR)=6.995 E(VDW )=23.623 E(ELEC)=77.188 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=1.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15040.121 E(kin)=1081.658 temperature=75.317 | | Etotal =-16121.779 grad(E)=14.080 E(BOND)=859.717 E(ANGL)=440.268 | | E(DIHE)=2266.406 E(IMPR)=129.989 E(VDW )=1331.964 E(ELEC)=-21183.654 | | E(HARM)=0.000 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=25.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15013.322 E(kin)=1083.199 temperature=75.424 | | Etotal =-16096.521 grad(E)=14.197 E(BOND)=819.798 E(ANGL)=458.331 | | E(DIHE)=2265.273 E(IMPR)=123.318 E(VDW )=1315.267 E(ELEC)=-21109.541 | | E(HARM)=0.000 E(CDIH)=7.388 E(NCS )=0.000 E(NOE )=23.644 | | 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)=14.333 E(kin)=12.235 temperature=0.852 | | Etotal =18.875 grad(E)=0.171 E(BOND)=25.728 E(ANGL)=9.745 | | E(DIHE)=1.431 E(IMPR)=3.180 E(VDW )=7.270 E(ELEC)=29.474 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.397 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14930.492 E(kin)=1103.786 temperature=76.858 | | Etotal =-16034.278 grad(E)=14.448 E(BOND)=826.809 E(ANGL)=471.983 | | E(DIHE)=2267.067 E(IMPR)=127.786 E(VDW )=1282.038 E(ELEC)=-21041.494 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=24.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.351 E(kin)=31.318 temperature=2.181 | | Etotal =95.015 grad(E)=0.419 E(BOND)=28.046 E(ANGL)=21.833 | | E(DIHE)=2.671 E(IMPR)=7.034 E(VDW )=37.545 E(ELEC)=89.687 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=1.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15035.606 E(kin)=1092.291 temperature=76.057 | | Etotal =-16127.897 grad(E)=14.153 E(BOND)=829.698 E(ANGL)=439.950 | | E(DIHE)=2266.971 E(IMPR)=124.807 E(VDW )=1312.263 E(ELEC)=-21131.223 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=23.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15040.889 E(kin)=1077.129 temperature=75.001 | | Etotal =-16118.018 grad(E)=14.112 E(BOND)=818.096 E(ANGL)=457.255 | | E(DIHE)=2263.395 E(IMPR)=124.781 E(VDW )=1339.144 E(ELEC)=-21152.984 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=24.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.412 E(kin)=12.206 temperature=0.850 | | Etotal =13.536 grad(E)=0.148 E(BOND)=23.613 E(ANGL)=10.730 | | E(DIHE)=3.276 E(IMPR)=5.336 E(VDW )=10.573 E(ELEC)=25.207 | | E(HARM)=0.000 E(CDIH)=0.528 E(NCS )=0.000 E(NOE )=1.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14967.291 E(kin)=1094.900 temperature=76.239 | | Etotal =-16062.191 grad(E)=14.336 E(BOND)=823.904 E(ANGL)=467.074 | | E(DIHE)=2265.843 E(IMPR)=126.784 E(VDW )=1301.073 E(ELEC)=-21078.658 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=24.381 | | 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)=110.558 E(kin)=29.350 temperature=2.044 | | Etotal =87.396 grad(E)=0.387 E(BOND)=26.965 E(ANGL)=20.109 | | E(DIHE)=3.366 E(IMPR)=6.670 E(VDW )=41.251 E(ELEC)=91.304 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.456 | | 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 643117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15035.517 E(kin)=1074.886 temperature=74.845 | | Etotal =-16110.403 grad(E)=14.170 E(BOND)=826.235 E(ANGL)=483.852 | | E(DIHE)=2269.678 E(IMPR)=125.664 E(VDW )=1301.322 E(ELEC)=-21150.227 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=25.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15033.321 E(kin)=1076.519 temperature=74.959 | | Etotal =-16109.840 grad(E)=14.142 E(BOND)=816.261 E(ANGL)=465.410 | | E(DIHE)=2268.338 E(IMPR)=124.656 E(VDW )=1275.693 E(ELEC)=-21091.437 | | E(HARM)=0.000 E(CDIH)=8.043 E(NCS )=0.000 E(NOE )=23.197 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.048 E(kin)=9.638 temperature=0.671 | | Etotal =10.979 grad(E)=0.124 E(BOND)=23.984 E(ANGL)=11.603 | | E(DIHE)=1.571 E(IMPR)=2.843 E(VDW )=21.193 E(ELEC)=38.442 | | E(HARM)=0.000 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=1.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14983.799 E(kin)=1090.305 temperature=75.919 | | Etotal =-16074.103 grad(E)=14.288 E(BOND)=821.994 E(ANGL)=466.658 | | E(DIHE)=2266.467 E(IMPR)=126.252 E(VDW )=1294.728 E(ELEC)=-21081.852 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.986 E(kin)=27.068 temperature=1.885 | | Etotal =78.641 grad(E)=0.351 E(BOND)=26.459 E(ANGL)=18.370 | | E(DIHE)=3.206 E(IMPR)=6.020 E(VDW )=38.850 E(ELEC)=81.562 | | E(HARM)=0.000 E(CDIH)=1.047 E(NCS )=0.000 E(NOE )=1.574 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00297 -0.00163 0.00452 ang. mom. [amu A/ps] : 9970.24912 39393.35009 14034.88126 kin. ener. [Kcal/mol] : 0.00917 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-15386.109 E(kin)=724.294 temperature=50.433 | | Etotal =-16110.403 grad(E)=14.170 E(BOND)=826.235 E(ANGL)=483.852 | | E(DIHE)=2269.678 E(IMPR)=125.664 E(VDW )=1301.322 E(ELEC)=-21150.227 | | E(HARM)=0.000 E(CDIH)=7.897 E(NCS )=0.000 E(NOE )=25.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15765.889 E(kin)=736.577 temperature=51.289 | | Etotal =-16502.467 grad(E)=11.433 E(BOND)=756.393 E(ANGL)=382.505 | | E(DIHE)=2268.529 E(IMPR)=99.780 E(VDW )=1294.593 E(ELEC)=-21333.760 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=23.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15625.062 E(kin)=764.092 temperature=53.204 | | Etotal =-16389.154 grad(E)=12.122 E(BOND)=744.149 E(ANGL)=407.094 | | E(DIHE)=2267.253 E(IMPR)=110.439 E(VDW )=1264.129 E(ELEC)=-21212.675 | | E(HARM)=0.000 E(CDIH)=7.112 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.389 E(kin)=25.894 temperature=1.803 | | Etotal =93.770 grad(E)=0.567 E(BOND)=29.034 E(ANGL)=22.340 | | E(DIHE)=2.484 E(IMPR)=5.541 E(VDW )=17.994 E(ELEC)=55.383 | | E(HARM)=0.000 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=1.492 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15820.621 E(kin)=714.875 temperature=49.777 | | Etotal =-16535.496 grad(E)=11.283 E(BOND)=774.192 E(ANGL)=361.739 | | E(DIHE)=2261.924 E(IMPR)=112.159 E(VDW )=1416.255 E(ELEC)=-21491.642 | | E(HARM)=0.000 E(CDIH)=6.360 E(NCS )=0.000 E(NOE )=23.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15800.694 E(kin)=724.149 temperature=50.423 | | Etotal =-16524.843 grad(E)=11.474 E(BOND)=730.998 E(ANGL)=381.361 | | E(DIHE)=2262.898 E(IMPR)=105.678 E(VDW )=1374.572 E(ELEC)=-21409.461 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.977 E(kin)=9.801 temperature=0.682 | | Etotal =17.933 grad(E)=0.251 E(BOND)=23.572 E(ANGL)=8.325 | | E(DIHE)=2.869 E(IMPR)=4.336 E(VDW )=29.908 E(ELEC)=44.975 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=1.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15712.878 E(kin)=744.121 temperature=51.814 | | Etotal =-16456.999 grad(E)=11.798 E(BOND)=737.573 E(ANGL)=394.227 | | E(DIHE)=2265.075 E(IMPR)=108.058 E(VDW )=1319.350 E(ELEC)=-21311.068 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=23.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.590 E(kin)=27.967 temperature=1.947 | | Etotal =95.708 grad(E)=0.545 E(BOND)=27.249 E(ANGL)=21.207 | | E(DIHE)=3.456 E(IMPR)=5.516 E(VDW )=60.486 E(ELEC)=110.572 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=1.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15827.050 E(kin)=723.947 temperature=50.409 | | Etotal =-16550.997 grad(E)=11.412 E(BOND)=759.408 E(ANGL)=374.011 | | E(DIHE)=2266.437 E(IMPR)=98.842 E(VDW )=1356.405 E(ELEC)=-21433.312 | | E(HARM)=0.000 E(CDIH)=6.650 E(NCS )=0.000 E(NOE )=20.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15824.625 E(kin)=719.345 temperature=50.089 | | Etotal =-16543.970 grad(E)=11.388 E(BOND)=727.661 E(ANGL)=375.313 | | E(DIHE)=2262.742 E(IMPR)=101.401 E(VDW )=1393.340 E(ELEC)=-21431.990 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=21.443 | | 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)=3.058 E(kin)=5.399 temperature=0.376 | | Etotal =5.484 grad(E)=0.111 E(BOND)=23.066 E(ANGL)=5.356 | | E(DIHE)=1.853 E(IMPR)=2.746 E(VDW )=21.603 E(ELEC)=29.244 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=0.805 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15750.127 E(kin)=735.862 temperature=51.239 | | Etotal =-16485.989 grad(E)=11.661 E(BOND)=734.269 E(ANGL)=387.923 | | E(DIHE)=2264.298 E(IMPR)=105.839 E(VDW )=1344.014 E(ELEC)=-21351.375 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=22.506 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.962 E(kin)=25.837 temperature=1.799 | | Etotal =88.304 grad(E)=0.490 E(BOND)=26.348 E(ANGL)=19.720 | | E(DIHE)=3.212 E(IMPR)=5.714 E(VDW )=61.735 E(ELEC)=108.098 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=1.487 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15796.491 E(kin)=709.054 temperature=49.372 | | Etotal =-16505.545 grad(E)=11.584 E(BOND)=763.385 E(ANGL)=389.546 | | E(DIHE)=2264.718 E(IMPR)=103.993 E(VDW )=1353.517 E(ELEC)=-21408.710 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=21.817 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15814.852 E(kin)=713.997 temperature=49.716 | | Etotal =-16528.848 grad(E)=11.416 E(BOND)=725.636 E(ANGL)=378.699 | | E(DIHE)=2264.603 E(IMPR)=102.535 E(VDW )=1345.516 E(ELEC)=-21373.632 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=21.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.837 E(kin)=4.731 temperature=0.329 | | Etotal =11.580 grad(E)=0.119 E(BOND)=23.524 E(ANGL)=5.503 | | E(DIHE)=1.784 E(IMPR)=3.284 E(VDW )=7.954 E(ELEC)=24.101 | | E(HARM)=0.000 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15766.308 E(kin)=730.396 temperature=50.858 | | Etotal =-16496.704 grad(E)=11.600 E(BOND)=732.111 E(ANGL)=385.617 | | E(DIHE)=2264.374 E(IMPR)=105.013 E(VDW )=1344.389 E(ELEC)=-21356.940 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=22.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.220 E(kin)=24.411 temperature=1.700 | | Etotal =78.906 grad(E)=0.441 E(BOND)=25.942 E(ANGL)=17.753 | | E(DIHE)=2.924 E(IMPR)=5.406 E(VDW )=53.615 E(ELEC)=94.879 | | E(HARM)=0.000 E(CDIH)=1.038 E(NCS )=0.000 E(NOE )=1.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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 4818 SELRPN: 849 atoms have been selected out of 4818 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 4818 SELRPN: 849 atoms have been selected out of 4818 SELRPN: 849 atoms have been selected out of 4818 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 SELRPN: 4818 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 SELRPN: 5 atoms have been selected out of 4818 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 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 SELRPN: 7 atoms have been selected out of 4818 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 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 SELRPN: 6 atoms have been selected out of 4818 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 95 atoms have been selected out of 4818 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 SELRPN: 102 atoms have been selected out of 4818 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4818 atoms have been selected out of 4818 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= 14454 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/ps] : -0.00316 -0.00602 -0.00692 ang. mom. [amu A/ps] : -28974.45518 -53946.08108 -36205.66730 kin. ener. [Kcal/mol] : 0.02710 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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)=-16145.948 E(kin)=359.598 temperature=25.039 | | Etotal =-16505.545 grad(E)=11.584 E(BOND)=763.385 E(ANGL)=389.546 | | E(DIHE)=2264.718 E(IMPR)=103.993 E(VDW )=1353.517 E(ELEC)=-21408.710 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=21.817 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16539.839 E(kin)=374.653 temperature=26.087 | | Etotal =-16914.492 grad(E)=8.021 E(BOND)=666.108 E(ANGL)=294.486 | | E(DIHE)=2260.708 E(IMPR)=79.974 E(VDW )=1412.746 E(ELEC)=-21654.028 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=19.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16398.293 E(kin)=407.002 temperature=28.340 | | Etotal =-16805.295 grad(E)=8.709 E(BOND)=654.931 E(ANGL)=317.914 | | E(DIHE)=2260.004 E(IMPR)=87.130 E(VDW )=1361.914 E(ELEC)=-21515.594 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=22.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.595 E(kin)=27.154 temperature=1.891 | | Etotal =96.178 grad(E)=0.718 E(BOND)=26.428 E(ANGL)=18.789 | | E(DIHE)=1.897 E(IMPR)=4.777 E(VDW )=23.524 E(ELEC)=83.913 | | E(HARM)=0.000 E(CDIH)=0.706 E(NCS )=0.000 E(NOE )=1.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16582.840 E(kin)=357.514 temperature=24.894 | | Etotal =-16940.353 grad(E)=7.696 E(BOND)=666.570 E(ANGL)=282.401 | | E(DIHE)=2264.350 E(IMPR)=83.555 E(VDW )=1477.164 E(ELEC)=-21741.978 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=21.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16566.120 E(kin)=363.718 temperature=25.326 | | Etotal =-16929.838 grad(E)=7.865 E(BOND)=642.547 E(ANGL)=297.379 | | E(DIHE)=2260.071 E(IMPR)=79.914 E(VDW )=1461.440 E(ELEC)=-21697.273 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=20.723 | | 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)=10.875 E(kin)=6.669 temperature=0.464 | | Etotal =11.183 grad(E)=0.228 E(BOND)=20.103 E(ANGL)=5.863 | | E(DIHE)=1.754 E(IMPR)=1.598 E(VDW )=20.269 E(ELEC)=34.883 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16482.207 E(kin)=385.360 temperature=26.833 | | Etotal =-16867.567 grad(E)=8.287 E(BOND)=648.739 E(ANGL)=307.647 | | E(DIHE)=2260.038 E(IMPR)=83.522 E(VDW )=1411.677 E(ELEC)=-21606.434 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=21.509 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.882 E(kin)=29.314 temperature=2.041 | | Etotal =92.549 grad(E)=0.680 E(BOND)=24.282 E(ANGL)=17.296 | | E(DIHE)=1.827 E(IMPR)=5.070 E(VDW )=54.392 E(ELEC)=111.269 | | E(HARM)=0.000 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=1.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16576.466 E(kin)=365.430 temperature=25.445 | | Etotal =-16941.896 grad(E)=7.690 E(BOND)=653.447 E(ANGL)=295.489 | | E(DIHE)=2262.246 E(IMPR)=81.370 E(VDW )=1419.463 E(ELEC)=-21679.772 | | E(HARM)=0.000 E(CDIH)=5.288 E(NCS )=0.000 E(NOE )=20.572 | | 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)=-16577.914 E(kin)=358.505 temperature=24.963 | | Etotal =-16936.418 grad(E)=7.802 E(BOND)=640.575 E(ANGL)=296.385 | | E(DIHE)=2262.288 E(IMPR)=82.148 E(VDW )=1453.682 E(ELEC)=-21698.144 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=21.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.364 E(kin)=4.817 temperature=0.335 | | Etotal =5.017 grad(E)=0.140 E(BOND)=19.041 E(ANGL)=4.540 | | E(DIHE)=1.058 E(IMPR)=1.462 E(VDW )=15.960 E(ELEC)=22.368 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=0.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16514.109 E(kin)=376.408 temperature=26.210 | | Etotal =-16890.517 grad(E)=8.125 E(BOND)=646.018 E(ANGL)=303.893 | | E(DIHE)=2260.788 E(IMPR)=83.064 E(VDW )=1425.679 E(ELEC)=-21637.004 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=21.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=107.048 E(kin)=27.219 temperature=1.895 | | Etotal =82.293 grad(E)=0.606 E(BOND)=22.995 E(ANGL)=15.313 | | E(DIHE)=1.930 E(IMPR)=4.274 E(VDW )=49.490 E(ELEC)=101.438 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=1.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16549.271 E(kin)=346.524 temperature=24.129 | | Etotal =-16895.795 grad(E)=8.190 E(BOND)=663.315 E(ANGL)=316.708 | | E(DIHE)=2258.299 E(IMPR)=85.785 E(VDW )=1406.795 E(ELEC)=-21652.417 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=19.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16566.962 E(kin)=355.418 temperature=24.748 | | Etotal =-16922.380 grad(E)=7.862 E(BOND)=638.162 E(ANGL)=301.336 | | E(DIHE)=2258.527 E(IMPR)=83.969 E(VDW )=1392.859 E(ELEC)=-21624.238 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=21.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.978 E(kin)=4.114 temperature=0.286 | | Etotal =10.366 grad(E)=0.110 E(BOND)=18.564 E(ANGL)=6.525 | | E(DIHE)=1.728 E(IMPR)=1.844 E(VDW )=9.962 E(ELEC)=20.136 | | E(HARM)=0.000 E(CDIH)=0.433 E(NCS )=0.000 E(NOE )=1.223 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16527.322 E(kin)=371.161 temperature=25.844 | | Etotal =-16898.483 grad(E)=8.060 E(BOND)=644.054 E(ANGL)=303.254 | | E(DIHE)=2260.223 E(IMPR)=83.290 E(VDW )=1417.474 E(ELEC)=-21633.812 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=21.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=95.573 E(kin)=25.347 temperature=1.765 | | Etotal =72.775 grad(E)=0.540 E(BOND)=22.233 E(ANGL)=13.701 | | E(DIHE)=2.121 E(IMPR)=3.835 E(VDW )=45.428 E(ELEC)=88.596 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 2.82748 -0.07658 -27.36411 velocity [A/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= 14454 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16895.795 grad(E)=8.190 E(BOND)=663.315 E(ANGL)=316.708 | | E(DIHE)=2258.299 E(IMPR)=85.785 E(VDW )=1406.795 E(ELEC)=-21652.417 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=19.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16903.834 grad(E)=7.891 E(BOND)=659.319 E(ANGL)=313.397 | | E(DIHE)=2258.261 E(IMPR)=84.915 E(VDW )=1406.675 E(ELEC)=-21652.091 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=19.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16962.658 grad(E)=5.486 E(BOND)=628.534 E(ANGL)=289.403 | | E(DIHE)=2257.971 E(IMPR)=79.457 E(VDW )=1405.685 E(ELEC)=-21649.149 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=19.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17007.328 grad(E)=4.898 E(BOND)=595.575 E(ANGL)=272.639 | | E(DIHE)=2257.678 E(IMPR)=80.912 E(VDW )=1404.240 E(ELEC)=-21643.515 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=19.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17018.503 grad(E)=7.995 E(BOND)=573.255 E(ANGL)=267.140 | | E(DIHE)=2257.770 E(IMPR)=95.758 E(VDW )=1401.577 E(ELEC)=-21638.948 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=19.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17030.514 grad(E)=4.176 E(BOND)=580.146 E(ANGL)=268.654 | | E(DIHE)=2257.703 E(IMPR)=76.190 E(VDW )=1402.637 E(ELEC)=-21640.860 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=19.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17055.378 grad(E)=2.538 E(BOND)=566.989 E(ANGL)=262.230 | | E(DIHE)=2257.644 E(IMPR)=71.608 E(VDW )=1400.553 E(ELEC)=-21639.328 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=19.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17062.614 grad(E)=3.017 E(BOND)=562.144 E(ANGL)=259.291 | | E(DIHE)=2257.664 E(IMPR)=72.520 E(VDW )=1398.823 E(ELEC)=-21637.945 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=18.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17068.090 grad(E)=4.957 E(BOND)=556.301 E(ANGL)=256.083 | | E(DIHE)=2257.269 E(IMPR)=78.894 E(VDW )=1396.215 E(ELEC)=-21637.710 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=19.043 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17072.623 grad(E)=2.704 E(BOND)=557.790 E(ANGL)=256.805 | | E(DIHE)=2257.398 E(IMPR)=71.097 E(VDW )=1397.229 E(ELEC)=-21637.804 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=19.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17083.881 grad(E)=2.013 E(BOND)=552.650 E(ANGL)=253.940 | | E(DIHE)=2257.382 E(IMPR)=69.665 E(VDW )=1395.721 E(ELEC)=-21638.142 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=19.114 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17086.017 grad(E)=2.828 E(BOND)=550.616 E(ANGL)=252.830 | | E(DIHE)=2257.408 E(IMPR)=71.758 E(VDW )=1394.778 E(ELEC)=-21638.367 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=19.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17100.104 grad(E)=2.603 E(BOND)=545.737 E(ANGL)=248.697 | | E(DIHE)=2257.779 E(IMPR)=70.148 E(VDW )=1392.619 E(ELEC)=-21640.299 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=19.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17100.142 grad(E)=2.741 E(BOND)=545.646 E(ANGL)=248.573 | | E(DIHE)=2257.805 E(IMPR)=70.494 E(VDW )=1392.514 E(ELEC)=-21640.404 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=19.448 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.498 grad(E)=2.677 E(BOND)=544.070 E(ANGL)=244.858 | | E(DIHE)=2257.842 E(IMPR)=71.581 E(VDW )=1390.280 E(ELEC)=-21645.722 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=19.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17111.740 grad(E)=2.314 E(BOND)=543.897 E(ANGL)=245.093 | | E(DIHE)=2257.827 E(IMPR)=70.431 E(VDW )=1390.530 E(ELEC)=-21645.055 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=19.683 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17123.437 grad(E)=1.748 E(BOND)=544.412 E(ANGL)=242.546 | | E(DIHE)=2257.806 E(IMPR)=68.376 E(VDW )=1389.126 E(ELEC)=-21651.482 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=19.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.882 grad(E)=2.498 E(BOND)=546.608 E(ANGL)=241.739 | | E(DIHE)=2257.878 E(IMPR)=69.651 E(VDW )=1388.299 E(ELEC)=-21656.037 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=20.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17140.585 grad(E)=2.574 E(BOND)=550.696 E(ANGL)=239.249 | | E(DIHE)=2257.774 E(IMPR)=69.926 E(VDW )=1386.186 E(ELEC)=-21670.773 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=20.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17140.609 grad(E)=2.679 E(BOND)=551.001 E(ANGL)=239.264 | | E(DIHE)=2257.774 E(IMPR)=70.239 E(VDW )=1386.119 E(ELEC)=-21671.383 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=20.609 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17144.520 grad(E)=4.869 E(BOND)=557.084 E(ANGL)=237.991 | | E(DIHE)=2257.969 E(IMPR)=77.806 E(VDW )=1384.457 E(ELEC)=-21686.587 | | E(HARM)=0.000 E(CDIH)=5.553 E(NCS )=0.000 E(NOE )=21.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17149.099 grad(E)=2.571 E(BOND)=553.384 E(ANGL)=237.979 | | E(DIHE)=2257.859 E(IMPR)=70.240 E(VDW )=1385.017 E(ELEC)=-21680.160 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=20.944 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.593 grad(E)=1.498 E(BOND)=555.877 E(ANGL)=235.848 | | E(DIHE)=2258.193 E(IMPR)=68.143 E(VDW )=1383.860 E(ELEC)=-21687.221 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=21.228 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17159.048 grad(E)=1.772 E(BOND)=557.239 E(ANGL)=235.566 | | E(DIHE)=2258.295 E(IMPR)=68.625 E(VDW )=1383.610 E(ELEC)=-21689.134 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=21.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.199 grad(E)=1.747 E(BOND)=557.555 E(ANGL)=233.820 | | E(DIHE)=2258.455 E(IMPR)=68.250 E(VDW )=1382.804 E(ELEC)=-21691.894 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=21.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.241 grad(E)=1.912 E(BOND)=557.679 E(ANGL)=233.708 | | E(DIHE)=2258.474 E(IMPR)=68.512 E(VDW )=1382.732 E(ELEC)=-21692.166 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=21.441 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17169.995 grad(E)=1.644 E(BOND)=557.116 E(ANGL)=232.299 | | E(DIHE)=2258.475 E(IMPR)=67.694 E(VDW )=1382.026 E(ELEC)=-21694.495 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=21.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.063 grad(E)=1.828 E(BOND)=557.177 E(ANGL)=232.215 | | E(DIHE)=2258.478 E(IMPR)=67.989 E(VDW )=1381.954 E(ELEC)=-21694.776 | | E(HARM)=0.000 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=21.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17177.016 grad(E)=1.524 E(BOND)=554.991 E(ANGL)=231.061 | | E(DIHE)=2258.532 E(IMPR)=67.318 E(VDW )=1381.364 E(ELEC)=-21697.250 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=21.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17177.735 grad(E)=2.044 E(BOND)=554.622 E(ANGL)=230.965 | | E(DIHE)=2258.586 E(IMPR)=68.241 E(VDW )=1381.181 E(ELEC)=-21698.338 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=21.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17183.158 grad(E)=2.363 E(BOND)=552.136 E(ANGL)=231.240 | | E(DIHE)=2258.425 E(IMPR)=69.061 E(VDW )=1380.724 E(ELEC)=-21701.765 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=21.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17183.668 grad(E)=1.768 E(BOND)=552.338 E(ANGL)=230.972 | | E(DIHE)=2258.454 E(IMPR)=67.765 E(VDW )=1380.781 E(ELEC)=-21700.990 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=21.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17188.752 grad(E)=1.233 E(BOND)=550.017 E(ANGL)=230.772 | | E(DIHE)=2258.170 E(IMPR)=66.957 E(VDW )=1380.807 E(ELEC)=-21702.332 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=21.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17188.861 grad(E)=1.411 E(BOND)=549.836 E(ANGL)=230.847 | | E(DIHE)=2258.132 E(IMPR)=67.218 E(VDW )=1380.831 E(ELEC)=-21702.559 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=21.381 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17192.582 grad(E)=1.420 E(BOND)=548.128 E(ANGL)=230.363 | | E(DIHE)=2257.977 E(IMPR)=67.096 E(VDW )=1380.887 E(ELEC)=-21703.607 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=21.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17192.640 grad(E)=1.609 E(BOND)=547.994 E(ANGL)=230.359 | | E(DIHE)=2257.960 E(IMPR)=67.358 E(VDW )=1380.904 E(ELEC)=-21703.755 | | E(HARM)=0.000 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=21.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17196.034 grad(E)=1.830 E(BOND)=546.838 E(ANGL)=230.021 | | E(DIHE)=2257.705 E(IMPR)=68.065 E(VDW )=1381.155 E(ELEC)=-21706.038 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=21.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17196.070 grad(E)=1.654 E(BOND)=546.894 E(ANGL)=230.017 | | E(DIHE)=2257.726 E(IMPR)=67.749 E(VDW )=1381.125 E(ELEC)=-21705.828 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=21.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17201.172 grad(E)=1.178 E(BOND)=546.625 E(ANGL)=229.864 | | E(DIHE)=2257.484 E(IMPR)=67.050 E(VDW )=1381.530 E(ELEC)=-21709.720 | | E(HARM)=0.000 E(CDIH)=5.181 E(NCS )=0.000 E(NOE )=20.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.761 grad(E)=1.673 E(BOND)=547.318 E(ANGL)=230.451 | | E(DIHE)=2257.287 E(IMPR)=67.757 E(VDW )=1382.044 E(ELEC)=-21713.399 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=20.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17205.263 grad(E)=2.828 E(BOND)=550.086 E(ANGL)=231.559 | | E(DIHE)=2257.281 E(IMPR)=69.820 E(VDW )=1383.650 E(ELEC)=-21723.098 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=20.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17206.879 grad(E)=1.614 E(BOND)=548.611 E(ANGL)=230.870 | | E(DIHE)=2257.267 E(IMPR)=67.229 E(VDW )=1382.964 E(ELEC)=-21719.378 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=20.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17211.731 grad(E)=1.045 E(BOND)=550.402 E(ANGL)=230.952 | | E(DIHE)=2256.934 E(IMPR)=66.169 E(VDW )=1384.077 E(ELEC)=-21725.676 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=20.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-17212.107 grad(E)=1.299 E(BOND)=551.532 E(ANGL)=231.261 | | E(DIHE)=2256.825 E(IMPR)=66.345 E(VDW )=1384.535 E(ELEC)=-21727.975 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=20.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17215.834 grad(E)=1.462 E(BOND)=552.550 E(ANGL)=230.398 | | E(DIHE)=2256.657 E(IMPR)=66.442 E(VDW )=1385.702 E(ELEC)=-21732.768 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=20.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17215.872 grad(E)=1.618 E(BOND)=552.759 E(ANGL)=230.361 | | E(DIHE)=2256.643 E(IMPR)=66.654 E(VDW )=1385.842 E(ELEC)=-21733.296 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=20.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17218.821 grad(E)=1.566 E(BOND)=554.759 E(ANGL)=229.529 | | E(DIHE)=2256.467 E(IMPR)=66.590 E(VDW )=1387.387 E(ELEC)=-21738.536 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=19.926 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17218.966 grad(E)=1.255 E(BOND)=554.262 E(ANGL)=229.595 | | E(DIHE)=2256.494 E(IMPR)=66.181 E(VDW )=1387.097 E(ELEC)=-21737.606 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=19.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17221.663 grad(E)=0.894 E(BOND)=554.760 E(ANGL)=228.884 | | E(DIHE)=2256.426 E(IMPR)=65.869 E(VDW )=1388.068 E(ELEC)=-21740.588 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=19.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17222.343 grad(E)=1.259 E(BOND)=555.592 E(ANGL)=228.570 | | E(DIHE)=2256.399 E(IMPR)=66.352 E(VDW )=1388.900 E(ELEC)=-21743.007 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=19.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17224.161 grad(E)=2.126 E(BOND)=556.389 E(ANGL)=228.402 | | E(DIHE)=2256.272 E(IMPR)=67.648 E(VDW )=1390.837 E(ELEC)=-21748.575 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=19.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-17224.653 grad(E)=1.399 E(BOND)=555.964 E(ANGL)=228.335 | | E(DIHE)=2256.303 E(IMPR)=66.503 E(VDW )=1390.204 E(ELEC)=-21746.820 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=19.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17227.503 grad(E)=1.037 E(BOND)=555.572 E(ANGL)=228.341 | | E(DIHE)=2256.228 E(IMPR)=66.039 E(VDW )=1391.590 E(ELEC)=-21750.217 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=19.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.667 grad(E)=1.282 E(BOND)=555.604 E(ANGL)=228.443 | | E(DIHE)=2256.218 E(IMPR)=66.312 E(VDW )=1392.032 E(ELEC)=-21751.248 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=19.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17230.885 grad(E)=0.928 E(BOND)=553.996 E(ANGL)=228.187 | | E(DIHE)=2256.186 E(IMPR)=65.623 E(VDW )=1393.676 E(ELEC)=-21753.687 | | E(HARM)=0.000 E(CDIH)=4.992 E(NCS )=0.000 E(NOE )=20.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17231.133 grad(E)=1.177 E(BOND)=553.669 E(ANGL)=228.274 | | E(DIHE)=2256.190 E(IMPR)=65.800 E(VDW )=1394.307 E(ELEC)=-21754.572 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=20.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17232.993 grad(E)=1.579 E(BOND)=551.781 E(ANGL)=227.754 | | E(DIHE)=2256.144 E(IMPR)=66.593 E(VDW )=1396.385 E(ELEC)=-21757.078 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=20.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17233.271 grad(E)=1.118 E(BOND)=552.139 E(ANGL)=227.795 | | E(DIHE)=2256.150 E(IMPR)=65.879 E(VDW )=1395.818 E(ELEC)=-21756.416 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=20.352 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17235.438 grad(E)=0.833 E(BOND)=551.228 E(ANGL)=227.532 | | E(DIHE)=2256.336 E(IMPR)=65.120 E(VDW )=1397.398 E(ELEC)=-21758.599 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=20.503 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17235.471 grad(E)=0.935 E(BOND)=551.177 E(ANGL)=227.546 | | E(DIHE)=2256.366 E(IMPR)=65.143 E(VDW )=1397.625 E(ELEC)=-21758.904 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=20.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17237.113 grad(E)=1.064 E(BOND)=551.097 E(ANGL)=227.422 | | E(DIHE)=2256.429 E(IMPR)=65.153 E(VDW )=1398.887 E(ELEC)=-21761.807 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=20.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17237.119 grad(E)=1.129 E(BOND)=551.113 E(ANGL)=227.427 | | E(DIHE)=2256.433 E(IMPR)=65.213 E(VDW )=1398.966 E(ELEC)=-21761.986 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=20.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17238.958 grad(E)=0.906 E(BOND)=551.602 E(ANGL)=227.597 | | E(DIHE)=2256.522 E(IMPR)=65.073 E(VDW )=1400.300 E(ELEC)=-21765.883 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=20.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17238.983 grad(E)=1.012 E(BOND)=551.715 E(ANGL)=227.655 | | E(DIHE)=2256.536 E(IMPR)=65.179 E(VDW )=1400.481 E(ELEC)=-21766.396 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=20.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17240.970 grad(E)=0.883 E(BOND)=551.773 E(ANGL)=227.228 | | E(DIHE)=2256.670 E(IMPR)=65.009 E(VDW )=1401.762 E(ELEC)=-21769.298 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=20.839 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17241.175 grad(E)=1.192 E(BOND)=551.945 E(ANGL)=227.146 | | E(DIHE)=2256.739 E(IMPR)=65.317 E(VDW )=1402.346 E(ELEC)=-21770.576 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=20.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17242.650 grad(E)=1.363 E(BOND)=552.450 E(ANGL)=226.431 | | E(DIHE)=2256.898 E(IMPR)=65.715 E(VDW )=1404.350 E(ELEC)=-21774.453 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=20.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17242.827 grad(E)=0.984 E(BOND)=552.235 E(ANGL)=226.537 | | E(DIHE)=2256.855 E(IMPR)=65.257 E(VDW )=1403.844 E(ELEC)=-21773.499 | | E(HARM)=0.000 E(CDIH)=5.058 E(NCS )=0.000 E(NOE )=20.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17244.413 grad(E)=0.664 E(BOND)=552.635 E(ANGL)=226.038 | | E(DIHE)=2256.889 E(IMPR)=65.010 E(VDW )=1405.011 E(ELEC)=-21775.951 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=20.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17244.756 grad(E)=0.891 E(BOND)=553.149 E(ANGL)=225.812 | | E(DIHE)=2256.932 E(IMPR)=65.235 E(VDW )=1405.885 E(ELEC)=-21777.736 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=20.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-17246.639 grad(E)=0.809 E(BOND)=554.439 E(ANGL)=225.602 | | E(DIHE)=2256.892 E(IMPR)=65.164 E(VDW )=1407.740 E(ELEC)=-21782.391 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=20.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17246.706 grad(E)=0.973 E(BOND)=554.835 E(ANGL)=225.620 | | E(DIHE)=2256.889 E(IMPR)=65.323 E(VDW )=1408.175 E(ELEC)=-21783.452 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=20.754 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17247.790 grad(E)=1.485 E(BOND)=556.146 E(ANGL)=225.791 | | E(DIHE)=2256.889 E(IMPR)=65.971 E(VDW )=1410.610 E(ELEC)=-21789.006 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=20.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17248.057 grad(E)=0.984 E(BOND)=555.647 E(ANGL)=225.673 | | E(DIHE)=2256.885 E(IMPR)=65.354 E(VDW )=1409.848 E(ELEC)=-21787.299 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=20.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17249.723 grad(E)=0.684 E(BOND)=555.753 E(ANGL)=225.843 | | E(DIHE)=2256.841 E(IMPR)=64.973 E(VDW )=1411.645 E(ELEC)=-21790.553 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=20.658 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17249.820 grad(E)=0.839 E(BOND)=555.900 E(ANGL)=225.968 | | E(DIHE)=2256.833 E(IMPR)=65.060 E(VDW )=1412.207 E(ELEC)=-21791.547 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=20.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17251.283 grad(E)=0.870 E(BOND)=554.956 E(ANGL)=225.780 | | E(DIHE)=2256.810 E(IMPR)=64.907 E(VDW )=1414.000 E(ELEC)=-21793.480 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=20.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17251.311 grad(E)=0.999 E(BOND)=554.848 E(ANGL)=225.779 | | E(DIHE)=2256.808 E(IMPR)=65.007 E(VDW )=1414.291 E(ELEC)=-21793.787 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=20.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17252.656 grad(E)=0.907 E(BOND)=553.922 E(ANGL)=225.767 | | E(DIHE)=2256.804 E(IMPR)=64.869 E(VDW )=1416.409 E(ELEC)=-21796.144 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=20.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17252.669 grad(E)=0.821 E(BOND)=553.976 E(ANGL)=225.750 | | E(DIHE)=2256.803 E(IMPR)=64.799 E(VDW )=1416.216 E(ELEC)=-21795.934 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=20.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17253.809 grad(E)=0.739 E(BOND)=553.599 E(ANGL)=225.911 | | E(DIHE)=2256.772 E(IMPR)=64.670 E(VDW )=1417.613 E(ELEC)=-21798.036 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=20.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17253.882 grad(E)=0.941 E(BOND)=553.539 E(ANGL)=226.007 | | E(DIHE)=2256.765 E(IMPR)=64.806 E(VDW )=1418.075 E(ELEC)=-21798.720 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=20.492 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17254.942 grad(E)=0.868 E(BOND)=553.339 E(ANGL)=226.278 | | E(DIHE)=2256.781 E(IMPR)=64.747 E(VDW )=1419.997 E(ELEC)=-21801.658 | | E(HARM)=0.000 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=20.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17254.959 grad(E)=0.763 E(BOND)=553.336 E(ANGL)=226.230 | | E(DIHE)=2256.778 E(IMPR)=64.665 E(VDW )=1419.779 E(ELEC)=-21801.330 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=20.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.000 grad(E)=0.544 E(BOND)=553.033 E(ANGL)=226.078 | | E(DIHE)=2256.761 E(IMPR)=64.665 E(VDW )=1420.886 E(ELEC)=-21802.991 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=20.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-17256.326 grad(E)=0.768 E(BOND)=552.939 E(ANGL)=226.049 | | E(DIHE)=2256.757 E(IMPR)=64.984 E(VDW )=1421.958 E(ELEC)=-21804.569 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=20.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17257.510 grad(E)=0.963 E(BOND)=552.557 E(ANGL)=225.695 | | E(DIHE)=2256.565 E(IMPR)=65.235 E(VDW )=1424.262 E(ELEC)=-21807.437 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=20.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17257.532 grad(E)=0.846 E(BOND)=552.567 E(ANGL)=225.712 | | E(DIHE)=2256.585 E(IMPR)=65.113 E(VDW )=1423.988 E(ELEC)=-21807.101 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=20.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17258.645 grad(E)=0.915 E(BOND)=552.624 E(ANGL)=225.635 | | E(DIHE)=2256.677 E(IMPR)=64.749 E(VDW )=1426.064 E(ELEC)=-21810.064 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=20.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17258.652 grad(E)=0.847 E(BOND)=552.603 E(ANGL)=225.630 | | E(DIHE)=2256.669 E(IMPR)=64.721 E(VDW )=1425.913 E(ELEC)=-21809.852 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=20.505 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17259.802 grad(E)=0.725 E(BOND)=553.397 E(ANGL)=225.803 | | E(DIHE)=2256.608 E(IMPR)=64.504 E(VDW )=1427.877 E(ELEC)=-21813.702 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=20.539 | | 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= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17259.803 grad(E)=0.749 E(BOND)=553.432 E(ANGL)=225.814 | | E(DIHE)=2256.607 E(IMPR)=64.518 E(VDW )=1427.944 E(ELEC)=-21813.833 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=20.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.644 grad(E)=0.874 E(BOND)=554.393 E(ANGL)=225.932 | | E(DIHE)=2256.474 E(IMPR)=64.655 E(VDW )=1429.614 E(ELEC)=-21817.443 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=20.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17260.649 grad(E)=0.814 E(BOND)=554.319 E(ANGL)=225.917 | | E(DIHE)=2256.483 E(IMPR)=64.604 E(VDW )=1429.501 E(ELEC)=-21817.201 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=20.540 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17261.694 grad(E)=0.578 E(BOND)=555.253 E(ANGL)=225.924 | | E(DIHE)=2256.436 E(IMPR)=64.369 E(VDW )=1431.067 E(ELEC)=-21820.464 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=20.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17261.757 grad(E)=0.712 E(BOND)=555.614 E(ANGL)=225.969 | | E(DIHE)=2256.424 E(IMPR)=64.431 E(VDW )=1431.560 E(ELEC)=-21821.476 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=20.503 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17262.636 grad(E)=0.829 E(BOND)=555.968 E(ANGL)=225.565 | | E(DIHE)=2256.382 E(IMPR)=64.524 E(VDW )=1433.194 E(ELEC)=-21823.929 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17262.637 grad(E)=0.857 E(BOND)=555.986 E(ANGL)=225.555 | | E(DIHE)=2256.380 E(IMPR)=64.547 E(VDW )=1433.252 E(ELEC)=-21824.014 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=20.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17263.704 grad(E)=0.559 E(BOND)=556.161 E(ANGL)=225.188 | | E(DIHE)=2256.367 E(IMPR)=64.386 E(VDW )=1434.980 E(ELEC)=-21826.346 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=20.360 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17263.754 grad(E)=0.669 E(BOND)=556.268 E(ANGL)=225.130 | | E(DIHE)=2256.366 E(IMPR)=64.467 E(VDW )=1435.449 E(ELEC)=-21826.969 | | E(HARM)=0.000 E(CDIH)=5.196 E(NCS )=0.000 E(NOE )=20.339 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17264.792 grad(E)=0.480 E(BOND)=556.162 E(ANGL)=225.051 | | E(DIHE)=2256.368 E(IMPR)=64.386 E(VDW )=1436.775 E(ELEC)=-21828.975 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=20.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17265.193 grad(E)=0.687 E(BOND)=556.319 E(ANGL)=225.151 | | E(DIHE)=2256.379 E(IMPR)=64.538 E(VDW )=1438.281 E(ELEC)=-21831.210 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=20.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-17265.752 grad(E)=1.301 E(BOND)=556.443 E(ANGL)=225.395 | | E(DIHE)=2256.468 E(IMPR)=64.754 E(VDW )=1441.086 E(ELEC)=-21835.280 | | E(HARM)=0.000 E(CDIH)=5.159 E(NCS )=0.000 E(NOE )=20.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0002 ----------------------- | Etotal =-17266.086 grad(E)=0.764 E(BOND)=556.289 E(ANGL)=225.233 | | E(DIHE)=2256.427 E(IMPR)=64.327 E(VDW )=1440.010 E(ELEC)=-21833.739 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=20.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17266.893 grad(E)=0.730 E(BOND)=556.185 E(ANGL)=225.140 | | E(DIHE)=2256.391 E(IMPR)=64.284 E(VDW )=1441.688 E(ELEC)=-21836.004 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=20.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17266.901 grad(E)=0.663 E(BOND)=556.176 E(ANGL)=225.138 | | E(DIHE)=2256.394 E(IMPR)=64.242 E(VDW )=1441.538 E(ELEC)=-21835.804 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=20.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17267.601 grad(E)=0.603 E(BOND)=555.748 E(ANGL)=224.763 | | E(DIHE)=2256.373 E(IMPR)=64.217 E(VDW )=1442.727 E(ELEC)=-21836.830 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=20.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17267.615 grad(E)=0.692 E(BOND)=555.698 E(ANGL)=224.714 | | E(DIHE)=2256.371 E(IMPR)=64.277 E(VDW )=1442.922 E(ELEC)=-21836.996 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=20.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17268.332 grad(E)=0.670 E(BOND)=555.107 E(ANGL)=224.326 | | E(DIHE)=2256.333 E(IMPR)=64.243 E(VDW )=1444.358 E(ELEC)=-21838.048 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=20.276 | | 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= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17268.332 grad(E)=0.673 E(BOND)=555.105 E(ANGL)=224.325 | | E(DIHE)=2256.333 E(IMPR)=64.244 E(VDW )=1444.365 E(ELEC)=-21838.053 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=20.276 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.177 grad(E)=0.549 E(BOND)=554.781 E(ANGL)=224.168 | | E(DIHE)=2256.198 E(IMPR)=64.279 E(VDW )=1445.665 E(ELEC)=-21839.617 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=20.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17269.231 grad(E)=0.693 E(BOND)=554.735 E(ANGL)=224.149 | | E(DIHE)=2256.157 E(IMPR)=64.408 E(VDW )=1446.089 E(ELEC)=-21840.120 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=20.316 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17269.914 grad(E)=0.922 E(BOND)=555.120 E(ANGL)=224.250 | | E(DIHE)=2256.117 E(IMPR)=64.722 E(VDW )=1447.801 E(ELEC)=-21843.364 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=20.362 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17269.955 grad(E)=0.733 E(BOND)=555.013 E(ANGL)=224.209 | | E(DIHE)=2256.124 E(IMPR)=64.548 E(VDW )=1447.466 E(ELEC)=-21842.737 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=20.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.840 grad(E)=0.493 E(BOND)=555.516 E(ANGL)=224.184 | | E(DIHE)=2256.170 E(IMPR)=64.382 E(VDW )=1448.837 E(ELEC)=-21845.412 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=20.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17270.885 grad(E)=0.599 E(BOND)=555.712 E(ANGL)=224.215 | | E(DIHE)=2256.186 E(IMPR)=64.438 E(VDW )=1449.230 E(ELEC)=-21846.168 | | E(HARM)=0.000 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=20.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.749 grad(E)=0.467 E(BOND)=555.879 E(ANGL)=223.931 | | E(DIHE)=2256.213 E(IMPR)=64.368 E(VDW )=1450.405 E(ELEC)=-21847.975 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=20.375 | | 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= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17271.925 grad(E)=0.670 E(BOND)=556.137 E(ANGL)=223.826 | | E(DIHE)=2256.239 E(IMPR)=64.483 E(VDW )=1451.241 E(ELEC)=-21849.238 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=20.370 | | 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= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17272.195 grad(E)=1.246 E(BOND)=556.778 E(ANGL)=223.713 | | E(DIHE)=2256.328 E(IMPR)=64.785 E(VDW )=1453.320 E(ELEC)=-21852.461 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=20.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17272.523 grad(E)=0.663 E(BOND)=556.431 E(ANGL)=223.713 | | E(DIHE)=2256.287 E(IMPR)=64.351 E(VDW )=1452.428 E(ELEC)=-21851.093 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=20.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.266 grad(E)=0.500 E(BOND)=556.715 E(ANGL)=223.524 | | E(DIHE)=2256.330 E(IMPR)=64.238 E(VDW )=1453.553 E(ELEC)=-21853.005 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=20.331 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17273.313 grad(E)=0.628 E(BOND)=556.862 E(ANGL)=223.495 | | E(DIHE)=2256.346 E(IMPR)=64.296 E(VDW )=1453.919 E(ELEC)=-21853.620 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=20.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17273.943 grad(E)=0.763 E(BOND)=557.563 E(ANGL)=223.409 | | E(DIHE)=2256.396 E(IMPR)=64.480 E(VDW )=1455.175 E(ELEC)=-21856.354 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=20.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17273.948 grad(E)=0.701 E(BOND)=557.496 E(ANGL)=223.409 | | E(DIHE)=2256.391 E(IMPR)=64.429 E(VDW )=1455.072 E(ELEC)=-21856.134 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=20.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17274.664 grad(E)=0.581 E(BOND)=558.006 E(ANGL)=223.295 | | E(DIHE)=2256.427 E(IMPR)=64.473 E(VDW )=1456.240 E(ELEC)=-21858.458 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=20.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17274.676 grad(E)=0.658 E(BOND)=558.102 E(ANGL)=223.291 | | E(DIHE)=2256.434 E(IMPR)=64.535 E(VDW )=1456.415 E(ELEC)=-21858.801 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=20.298 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17275.422 grad(E)=0.523 E(BOND)=558.071 E(ANGL)=223.013 | | E(DIHE)=2256.476 E(IMPR)=64.516 E(VDW )=1457.582 E(ELEC)=-21860.424 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=20.318 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.442 grad(E)=0.611 E(BOND)=558.095 E(ANGL)=222.979 | | E(DIHE)=2256.487 E(IMPR)=64.579 E(VDW )=1457.812 E(ELEC)=-21860.739 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=20.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.025 grad(E)=0.681 E(BOND)=557.503 E(ANGL)=222.789 | | E(DIHE)=2256.520 E(IMPR)=64.512 E(VDW )=1459.075 E(ELEC)=-21861.848 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=20.364 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.032 grad(E)=0.615 E(BOND)=557.547 E(ANGL)=222.798 | | E(DIHE)=2256.517 E(IMPR)=64.480 E(VDW )=1458.955 E(ELEC)=-21861.744 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=20.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17276.695 grad(E)=0.476 E(BOND)=556.885 E(ANGL)=222.809 | | E(DIHE)=2256.404 E(IMPR)=64.301 E(VDW )=1460.126 E(ELEC)=-21862.699 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=20.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17276.706 grad(E)=0.537 E(BOND)=556.813 E(ANGL)=222.823 | | E(DIHE)=2256.389 E(IMPR)=64.319 E(VDW )=1460.297 E(ELEC)=-21862.836 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=20.395 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.360 grad(E)=0.496 E(BOND)=556.591 E(ANGL)=223.148 | | E(DIHE)=2256.385 E(IMPR)=64.117 E(VDW )=1461.240 E(ELEC)=-21864.256 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=20.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17277.422 grad(E)=0.662 E(BOND)=556.558 E(ANGL)=223.322 | | E(DIHE)=2256.385 E(IMPR)=64.134 E(VDW )=1461.637 E(ELEC)=-21864.844 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=20.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17277.833 grad(E)=0.880 E(BOND)=556.571 E(ANGL)=223.815 | | E(DIHE)=2256.298 E(IMPR)=64.151 E(VDW )=1463.034 E(ELEC)=-21867.007 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=20.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17277.924 grad(E)=0.588 E(BOND)=556.534 E(ANGL)=223.646 | | E(DIHE)=2256.323 E(IMPR)=63.995 E(VDW )=1462.614 E(ELEC)=-21866.363 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=20.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.510 grad(E)=0.430 E(BOND)=556.424 E(ANGL)=223.609 | | E(DIHE)=2256.292 E(IMPR)=63.847 E(VDW )=1463.440 E(ELEC)=-21867.467 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=20.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-17278.692 grad(E)=0.617 E(BOND)=556.440 E(ANGL)=223.643 | | E(DIHE)=2256.266 E(IMPR)=63.871 E(VDW )=1464.232 E(ELEC)=-21868.509 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=20.413 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17279.018 grad(E)=1.007 E(BOND)=556.495 E(ANGL)=223.383 | | E(DIHE)=2256.341 E(IMPR)=63.960 E(VDW )=1465.849 E(ELEC)=-21870.492 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=20.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17279.180 grad(E)=0.600 E(BOND)=556.432 E(ANGL)=223.450 | | E(DIHE)=2256.312 E(IMPR)=63.726 E(VDW )=1465.255 E(ELEC)=-21869.770 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=20.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17279.786 grad(E)=0.428 E(BOND)=556.575 E(ANGL)=223.243 | | E(DIHE)=2256.272 E(IMPR)=63.668 E(VDW )=1466.197 E(ELEC)=-21871.177 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=20.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17279.865 grad(E)=0.562 E(BOND)=556.717 E(ANGL)=223.178 | | E(DIHE)=2256.253 E(IMPR)=63.749 E(VDW )=1466.687 E(ELEC)=-21871.900 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=20.417 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17280.349 grad(E)=0.702 E(BOND)=557.311 E(ANGL)=223.205 | | E(DIHE)=2256.266 E(IMPR)=63.839 E(VDW )=1467.895 E(ELEC)=-21874.256 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=20.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.372 grad(E)=0.574 E(BOND)=557.188 E(ANGL)=223.187 | | E(DIHE)=2256.263 E(IMPR)=63.755 E(VDW )=1467.685 E(ELEC)=-21873.850 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=20.393 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.927 grad(E)=0.468 E(BOND)=557.819 E(ANGL)=223.358 | | E(DIHE)=2256.294 E(IMPR)=63.641 E(VDW )=1468.648 E(ELEC)=-21876.008 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=20.357 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.932 grad(E)=0.513 E(BOND)=557.901 E(ANGL)=223.385 | | E(DIHE)=2256.298 E(IMPR)=63.658 E(VDW )=1468.752 E(ELEC)=-21876.239 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=20.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17281.512 grad(E)=0.399 E(BOND)=558.207 E(ANGL)=223.346 | | E(DIHE)=2256.231 E(IMPR)=63.597 E(VDW )=1469.546 E(ELEC)=-21877.710 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=20.316 | | 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= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17281.564 grad(E)=0.517 E(BOND)=558.385 E(ANGL)=223.361 | | E(DIHE)=2256.207 E(IMPR)=63.659 E(VDW )=1469.870 E(ELEC)=-21878.301 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=20.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17282.082 grad(E)=0.732 E(BOND)=558.445 E(ANGL)=223.179 | | E(DIHE)=2256.077 E(IMPR)=63.646 E(VDW )=1470.905 E(ELEC)=-21879.516 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=20.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17282.100 grad(E)=0.616 E(BOND)=558.414 E(ANGL)=223.192 | | E(DIHE)=2256.096 E(IMPR)=63.591 E(VDW )=1470.744 E(ELEC)=-21879.330 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=20.237 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17282.510 grad(E)=0.662 E(BOND)=558.388 E(ANGL)=223.127 | | E(DIHE)=2255.983 E(IMPR)=63.572 E(VDW )=1471.564 E(ELEC)=-21880.245 | | E(HARM)=0.000 E(CDIH)=4.948 E(NCS )=0.000 E(NOE )=20.153 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17282.534 grad(E)=0.527 E(BOND)=558.376 E(ANGL)=223.128 | | E(DIHE)=2256.003 E(IMPR)=63.506 E(VDW )=1471.408 E(ELEC)=-21880.073 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=20.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.008 grad(E)=0.382 E(BOND)=558.246 E(ANGL)=223.181 | | E(DIHE)=2255.909 E(IMPR)=63.433 E(VDW )=1471.878 E(ELEC)=-21880.707 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=20.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.148 grad(E)=0.547 E(BOND)=558.217 E(ANGL)=223.284 | | E(DIHE)=2255.826 E(IMPR)=63.501 E(VDW )=1472.313 E(ELEC)=-21881.284 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=20.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17283.416 grad(E)=0.892 E(BOND)=558.169 E(ANGL)=223.771 | | E(DIHE)=2255.663 E(IMPR)=63.728 E(VDW )=1473.158 E(ELEC)=-21882.824 | | E(HARM)=0.000 E(CDIH)=4.969 E(NCS )=0.000 E(NOE )=19.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17283.541 grad(E)=0.541 E(BOND)=558.149 E(ANGL)=223.570 | | E(DIHE)=2255.720 E(IMPR)=63.494 E(VDW )=1472.850 E(ELEC)=-21882.270 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=19.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.030 grad(E)=0.395 E(BOND)=557.956 E(ANGL)=223.715 | | E(DIHE)=2255.696 E(IMPR)=63.368 E(VDW )=1473.352 E(ELEC)=-21883.041 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=19.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17284.061 grad(E)=0.492 E(BOND)=557.928 E(ANGL)=223.784 | | E(DIHE)=2255.690 E(IMPR)=63.393 E(VDW )=1473.517 E(ELEC)=-21883.290 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=19.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.500 grad(E)=0.509 E(BOND)=557.657 E(ANGL)=223.663 | | E(DIHE)=2255.677 E(IMPR)=63.408 E(VDW )=1474.044 E(ELEC)=-21883.836 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=19.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.500 grad(E)=0.528 E(BOND)=557.650 E(ANGL)=223.661 | | E(DIHE)=2255.677 E(IMPR)=63.419 E(VDW )=1474.065 E(ELEC)=-21883.857 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=19.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17284.969 grad(E)=0.462 E(BOND)=557.464 E(ANGL)=223.464 | | E(DIHE)=2255.612 E(IMPR)=63.589 E(VDW )=1474.574 E(ELEC)=-21884.535 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=19.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17284.971 grad(E)=0.492 E(BOND)=557.458 E(ANGL)=223.455 | | E(DIHE)=2255.608 E(IMPR)=63.618 E(VDW )=1474.610 E(ELEC)=-21884.583 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=19.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.428 grad(E)=0.470 E(BOND)=557.484 E(ANGL)=223.395 | | E(DIHE)=2255.608 E(IMPR)=63.537 E(VDW )=1475.147 E(ELEC)=-21885.501 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=19.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17285.432 grad(E)=0.515 E(BOND)=557.496 E(ANGL)=223.396 | | E(DIHE)=2255.608 E(IMPR)=63.552 E(VDW )=1475.202 E(ELEC)=-21885.594 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=19.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17285.723 grad(E)=0.741 E(BOND)=557.965 E(ANGL)=223.527 | | E(DIHE)=2255.607 E(IMPR)=63.527 E(VDW )=1475.918 E(ELEC)=-21887.273 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=19.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17285.769 grad(E)=0.527 E(BOND)=557.818 E(ANGL)=223.478 | | E(DIHE)=2255.607 E(IMPR)=63.447 E(VDW )=1475.723 E(ELEC)=-21886.821 | | E(HARM)=0.000 E(CDIH)=5.013 E(NCS )=0.000 E(NOE )=19.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.205 grad(E)=0.353 E(BOND)=558.274 E(ANGL)=223.519 | | E(DIHE)=2255.599 E(IMPR)=63.337 E(VDW )=1476.265 E(ELEC)=-21888.259 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=20.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17286.246 grad(E)=0.446 E(BOND)=558.501 E(ANGL)=223.560 | | E(DIHE)=2255.598 E(IMPR)=63.364 E(VDW )=1476.494 E(ELEC)=-21888.857 | | E(HARM)=0.000 E(CDIH)=5.039 E(NCS )=0.000 E(NOE )=20.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17286.680 grad(E)=0.416 E(BOND)=558.768 E(ANGL)=223.421 | | E(DIHE)=2255.609 E(IMPR)=63.299 E(VDW )=1477.042 E(ELEC)=-21889.958 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=20.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17286.714 grad(E)=0.543 E(BOND)=558.903 E(ANGL)=223.392 | | E(DIHE)=2255.614 E(IMPR)=63.337 E(VDW )=1477.248 E(ELEC)=-21890.365 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=20.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.021 grad(E)=0.618 E(BOND)=559.233 E(ANGL)=223.290 | | E(DIHE)=2255.619 E(IMPR)=63.252 E(VDW )=1478.013 E(ELEC)=-21891.641 | | E(HARM)=0.000 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=20.224 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17287.062 grad(E)=0.444 E(BOND)=559.128 E(ANGL)=223.302 | | E(DIHE)=2255.617 E(IMPR)=63.194 E(VDW )=1477.816 E(ELEC)=-21891.316 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=20.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.431 grad(E)=0.319 E(BOND)=559.076 E(ANGL)=223.197 | | E(DIHE)=2255.624 E(IMPR)=63.135 E(VDW )=1478.184 E(ELEC)=-21891.866 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=20.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0002 ----------------------- | Etotal =-17287.597 grad(E)=0.449 E(BOND)=559.117 E(ANGL)=223.135 | | E(DIHE)=2255.638 E(IMPR)=63.161 E(VDW )=1478.653 E(ELEC)=-21892.556 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=20.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0004 ----------------------- | Etotal =-17287.868 grad(E)=0.804 E(BOND)=559.306 E(ANGL)=223.124 | | E(DIHE)=2255.622 E(IMPR)=63.542 E(VDW )=1479.512 E(ELEC)=-21894.234 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=20.348 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17287.955 grad(E)=0.521 E(BOND)=559.211 E(ANGL)=223.107 | | E(DIHE)=2255.625 E(IMPR)=63.299 E(VDW )=1479.226 E(ELEC)=-21893.681 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=20.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.392 grad(E)=0.386 E(BOND)=559.226 E(ANGL)=223.078 | | E(DIHE)=2255.716 E(IMPR)=63.228 E(VDW )=1479.756 E(ELEC)=-21894.654 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=20.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17288.414 grad(E)=0.470 E(BOND)=559.257 E(ANGL)=223.087 | | E(DIHE)=2255.742 E(IMPR)=63.260 E(VDW )=1479.907 E(ELEC)=-21894.926 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=20.361 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17288.790 grad(E)=0.508 E(BOND)=558.893 E(ANGL)=223.018 | | E(DIHE)=2255.765 E(IMPR)=63.235 E(VDW )=1480.429 E(ELEC)=-21895.433 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=20.381 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17288.790 grad(E)=0.517 E(BOND)=558.888 E(ANGL)=223.018 | | E(DIHE)=2255.766 E(IMPR)=63.239 E(VDW )=1480.438 E(ELEC)=-21895.442 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=20.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.131 grad(E)=0.484 E(BOND)=558.377 E(ANGL)=222.960 | | E(DIHE)=2255.789 E(IMPR)=63.139 E(VDW )=1480.976 E(ELEC)=-21895.733 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=20.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17289.134 grad(E)=0.441 E(BOND)=558.413 E(ANGL)=222.960 | | E(DIHE)=2255.786 E(IMPR)=63.128 E(VDW )=1480.930 E(ELEC)=-21895.709 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=20.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.455 grad(E)=0.345 E(BOND)=558.153 E(ANGL)=222.956 | | E(DIHE)=2255.833 E(IMPR)=63.018 E(VDW )=1481.243 E(ELEC)=-21896.021 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=20.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17289.487 grad(E)=0.450 E(BOND)=558.066 E(ANGL)=222.970 | | E(DIHE)=2255.857 E(IMPR)=63.029 E(VDW )=1481.380 E(ELEC)=-21896.154 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=20.406 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17289.823 grad(E)=0.503 E(BOND)=558.032 E(ANGL)=223.049 | | E(DIHE)=2255.851 E(IMPR)=63.000 E(VDW )=1481.805 E(ELEC)=-21896.883 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=20.393 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17289.824 grad(E)=0.479 E(BOND)=558.030 E(ANGL)=223.043 | | E(DIHE)=2255.852 E(IMPR)=62.992 E(VDW )=1481.785 E(ELEC)=-21896.849 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=20.394 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17290.152 grad(E)=0.413 E(BOND)=558.321 E(ANGL)=223.183 | | E(DIHE)=2255.887 E(IMPR)=62.892 E(VDW )=1482.189 E(ELEC)=-21897.898 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=20.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17290.152 grad(E)=0.403 E(BOND)=558.311 E(ANGL)=223.177 | | E(DIHE)=2255.885 E(IMPR)=62.890 E(VDW )=1482.178 E(ELEC)=-21897.869 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=20.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17290.496 grad(E)=0.300 E(BOND)=558.494 E(ANGL)=223.114 | | E(DIHE)=2255.863 E(IMPR)=62.872 E(VDW )=1482.419 E(ELEC)=-21898.514 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=20.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0002 ----------------------- | Etotal =-17290.583 grad(E)=0.430 E(BOND)=558.706 E(ANGL)=223.103 | | E(DIHE)=2255.848 E(IMPR)=62.938 E(VDW )=1482.620 E(ELEC)=-21899.040 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=20.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17290.838 grad(E)=0.683 E(BOND)=559.037 E(ANGL)=223.059 | | E(DIHE)=2255.693 E(IMPR)=63.115 E(VDW )=1483.008 E(ELEC)=-21899.906 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=20.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17290.889 grad(E)=0.471 E(BOND)=558.919 E(ANGL)=223.057 | | E(DIHE)=2255.737 E(IMPR)=62.978 E(VDW )=1482.894 E(ELEC)=-21899.656 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=20.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.244 grad(E)=0.360 E(BOND)=559.186 E(ANGL)=223.098 | | E(DIHE)=2255.645 E(IMPR)=62.940 E(VDW )=1483.111 E(ELEC)=-21900.317 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=20.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.253 grad(E)=0.417 E(BOND)=559.253 E(ANGL)=223.115 | | E(DIHE)=2255.628 E(IMPR)=62.963 E(VDW )=1483.153 E(ELEC)=-21900.441 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=20.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.525 grad(E)=0.519 E(BOND)=559.561 E(ANGL)=223.200 | | E(DIHE)=2255.576 E(IMPR)=63.050 E(VDW )=1483.343 E(ELEC)=-21901.263 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=20.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.526 grad(E)=0.488 E(BOND)=559.540 E(ANGL)=223.193 | | E(DIHE)=2255.578 E(IMPR)=63.033 E(VDW )=1483.332 E(ELEC)=-21901.216 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=20.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17291.850 grad(E)=0.335 E(BOND)=559.837 E(ANGL)=223.349 | | E(DIHE)=2255.536 E(IMPR)=62.968 E(VDW )=1483.546 E(ELEC)=-21902.054 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=20.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17291.861 grad(E)=0.393 E(BOND)=559.921 E(ANGL)=223.394 | | E(DIHE)=2255.526 E(IMPR)=62.987 E(VDW )=1483.596 E(ELEC)=-21902.247 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=20.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17292.167 grad(E)=0.312 E(BOND)=559.884 E(ANGL)=223.444 | | E(DIHE)=2255.495 E(IMPR)=62.883 E(VDW )=1483.772 E(ELEC)=-21902.581 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=19.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-17292.226 grad(E)=0.445 E(BOND)=559.900 E(ANGL)=223.503 | | E(DIHE)=2255.477 E(IMPR)=62.887 E(VDW )=1483.893 E(ELEC)=-21902.805 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=19.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.433 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.203 E(NOE)= 2.053 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.694 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.244 E(NOE)= 2.980 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.781 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.141 E(NOE)= 0.993 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.717 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.137 E(NOE)= 0.944 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.153 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.173 E(NOE)= 1.496 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.719 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.109 E(NOE)= 0.593 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.619 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.169 E(NOE)= 1.425 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.484 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.134 E(NOE)= 0.903 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.433 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.203 E(NOE)= 2.053 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.684 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 630 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.628 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 792 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.338 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.694 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.244 E(NOE)= 2.980 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 12 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 12 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.179342E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.759 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.758772 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 43 C | 44 N ) 1.279 1.329 -0.050 0.627 250.000 ( 56 C | 57 N ) 1.268 1.329 -0.061 0.938 250.000 ( 89 C | 90 N ) 1.279 1.329 -0.050 0.632 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186820E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 17 CE | 17 NZ | 17 HZ1 ) 114.638 109.469 5.169 0.407 50.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.639 120.002 -5.362 0.438 50.000 ( 56 CE | 56 NZ | 56 HZ3 ) 115.552 109.469 6.083 0.563 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.394 120.002 -5.608 0.479 50.000 ( 68 CB | 68 CA | 68 C ) 115.310 110.109 5.201 2.060 250.000 ( 76 HN | 76 N | 76 CA ) 125.154 119.237 5.917 0.533 50.000 ( 76 HA | 76 CA | 76 C ) 103.740 108.991 -5.251 0.420 50.000 ( 75 C | 76 N | 76 HN ) 111.626 119.249 -7.623 0.885 50.000 ( 80 CE | 80 NZ | 80 HZ2 ) 114.729 109.469 5.259 0.421 50.000 ( 87 N | 87 CA | 87 C ) 105.123 111.140 -6.017 2.757 250.000 ( 88 HA | 88 CA | 88 C ) 103.888 108.991 -5.103 0.397 50.000 ( 89 HN | 89 N | 89 CA ) 113.753 119.237 -5.484 0.458 50.000 ( 89 N | 89 CA | 89 C ) 102.569 111.140 -8.570 5.593 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.815 120.002 -5.187 0.410 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 113.609 120.002 -6.393 0.622 50.000 ( 96 N | 96 CA | 96 HA ) 113.791 108.051 5.740 0.502 50.000 ( 96 N | 96 CA | 96 C ) 104.604 111.140 -6.536 3.253 250.000 ( 101 N | 101 CA | 101 C ) 105.330 111.140 -5.810 2.571 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.077 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.07726 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -173.269 180.000 -6.731 1.380 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.538 180.000 7.462 1.696 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.982 180.000 -5.018 0.767 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 173.507 180.000 6.493 1.284 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.664 180.000 -5.336 0.867 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 169.874 180.000 10.126 3.123 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.240 180.000 -5.760 1.011 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.864 180.000 8.136 2.017 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.497 180.000 -6.503 1.288 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -173.778 180.000 -6.222 1.179 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.390 180.000 5.610 0.959 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.548 180.000 -5.452 0.905 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 172.625 180.000 7.375 1.657 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -172.890 180.000 -7.110 1.540 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 169.720 180.000 10.280 3.219 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.314 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.31383 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4818 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4818 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 182845 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3785.752 grad(E)=2.592 E(BOND)=52.320 E(ANGL)=182.974 | | E(DIHE)=451.095 E(IMPR)=62.887 E(VDW )=-500.037 E(ELEC)=-4059.911 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=19.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4818 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_8.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= 4818 current= 0 HEAP: maximum use= 2456996 current use= 822672 X-PLOR: total CPU time= 914.7800 s X-PLOR: entry time at 00:05:03 27-Dec-04 X-PLOR: exit time at 00:20:18 27-Dec-04