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: 4-Feb-06 11:32:37 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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/lytle/at5g39720/9valid/77/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: 4-Feb-06 10:48:33 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/francis/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/francis/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at5g39720/9valid/77/analyzed_input/analyzed_9.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4335.93 COOR>REMARK E-NOE_restraints: 27.283 COOR>REMARK E-CDIH_restraints: 5.44432 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.656318E-02 COOR>REMARK RMS-CDIH_restraints: 0.68762 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 0 14 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: 4-Feb-06 11:32:29 created by user: COOR>ATOM 1 HA1 GLY 1 62.904 -21.901 -10.643 1.00 37.99 COOR>ATOM 2 HA2 GLY 1 62.813 -23.519 -9.962 1.00 37.99 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 64.794000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -53.010000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.424000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.791000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.085000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -31.818000 X-PLOR>evaluate ($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= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2950(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 5165(MAXT= 36000) NGRP= 227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3598(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 5381(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3007(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 5184(MAXT= 36000) NGRP= 246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3007(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 5184(MAXT= 36000) NGRP= 246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3007(MAXA= 36000) NBOND= 2970(MAXB= 36000) NTHETA= 5184(MAXT= 36000) NGRP= 246(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3012(MAXB= 36000) NTHETA= 5205(MAXT= 36000) NGRP= 267(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3226(MAXA= 36000) NBOND= 3116(MAXB= 36000) NTHETA= 5257(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3874(MAXA= 36000) NBOND= 3548(MAXB= 36000) NTHETA= 5473(MAXT= 36000) NGRP= 535(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3352(MAXA= 36000) NBOND= 3200(MAXB= 36000) NTHETA= 5299(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4000(MAXA= 36000) NBOND= 3632(MAXB= 36000) NTHETA= 5515(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3598(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 5381(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4246(MAXA= 36000) NBOND= 3796(MAXB= 36000) NTHETA= 5597(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 5396(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 5396(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4291(MAXA= 36000) NBOND= 3826(MAXB= 36000) NTHETA= 5612(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3736(MAXA= 36000) NBOND= 3456(MAXB= 36000) NTHETA= 5427(MAXT= 36000) NGRP= 489(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4384(MAXA= 36000) NBOND= 3888(MAXB= 36000) NTHETA= 5643(MAXT= 36000) NGRP= 705(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000) NTHETA= 5452(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3938(MAXB= 36000) NTHETA= 5668(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000) NTHETA= 5452(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3938(MAXB= 36000) NTHETA= 5668(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3811(MAXA= 36000) NBOND= 3506(MAXB= 36000) NTHETA= 5452(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4459(MAXA= 36000) NBOND= 3938(MAXB= 36000) NTHETA= 5668(MAXT= 36000) NGRP= 730(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3880(MAXA= 36000) NBOND= 3552(MAXB= 36000) NTHETA= 5475(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4528(MAXA= 36000) NBOND= 3984(MAXB= 36000) NTHETA= 5691(MAXT= 36000) NGRP= 753(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3928(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3949(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 5498(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4597(MAXA= 36000) NBOND= 4030(MAXB= 36000) NTHETA= 5714(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3973(MAXA= 36000) NBOND= 3614(MAXB= 36000) NTHETA= 5506(MAXT= 36000) NGRP= 568(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4621(MAXA= 36000) NBOND= 4046(MAXB= 36000) NTHETA= 5722(MAXT= 36000) NGRP= 784(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3628(MAXB= 36000) NTHETA= 5513(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3994(MAXA= 36000) NBOND= 3628(MAXB= 36000) NTHETA= 5513(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4642(MAXA= 36000) NBOND= 4060(MAXB= 36000) NTHETA= 5729(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4105(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 5550(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4753(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 5766(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3872(MAXB= 36000) NTHETA= 5635(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5008(MAXA= 36000) NBOND= 4304(MAXB= 36000) NTHETA= 5851(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 5709(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 5925(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 5709(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4452(MAXB= 36000) NTHETA= 5925(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4657(MAXA= 36000) NBOND= 4070(MAXB= 36000) NTHETA= 5734(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5305(MAXA= 36000) NBOND= 4502(MAXB= 36000) NTHETA= 5950(MAXT= 36000) NGRP= 1012(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4906(MAXA= 36000) NBOND= 4236(MAXB= 36000) NTHETA= 5817(MAXT= 36000) NGRP= 879(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5554(MAXA= 36000) NBOND= 4668(MAXB= 36000) NTHETA= 6033(MAXT= 36000) NGRP= 1095(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4372(MAXB= 36000) NTHETA= 5885(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4804(MAXB= 36000) NTHETA= 6101(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4372(MAXB= 36000) NTHETA= 5885(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4804(MAXB= 36000) NTHETA= 6101(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5110(MAXA= 36000) NBOND= 4372(MAXB= 36000) NTHETA= 5885(MAXT= 36000) NGRP= 947(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5758(MAXA= 36000) NBOND= 4804(MAXB= 36000) NTHETA= 6101(MAXT= 36000) NGRP= 1163(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4618(MAXB= 36000) NTHETA= 6008(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5050(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4618(MAXB= 36000) NTHETA= 6008(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5050(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4618(MAXB= 36000) NTHETA= 6008(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5050(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4618(MAXB= 36000) NTHETA= 6008(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5050(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4618(MAXB= 36000) NTHETA= 6008(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5050(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4618(MAXB= 36000) NTHETA= 6008(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6127(MAXA= 36000) NBOND= 5050(MAXB= 36000) NTHETA= 6224(MAXT= 36000) NGRP= 1286(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5533(MAXA= 36000) NBOND= 4654(MAXB= 36000) NTHETA= 6026(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6181(MAXA= 36000) NBOND= 5086(MAXB= 36000) NTHETA= 6242(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4740(MAXB= 36000) NTHETA= 6069(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000) NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4740(MAXB= 36000) NTHETA= 6069(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000) NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4740(MAXB= 36000) NTHETA= 6069(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 5172(MAXB= 36000) NTHETA= 6285(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5830(MAXA= 36000) NBOND= 4852(MAXB= 36000) NTHETA= 6125(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6478(MAXA= 36000) NBOND= 5284(MAXB= 36000) NTHETA= 6341(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5944(MAXA= 36000) NBOND= 4928(MAXB= 36000) NTHETA= 6163(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6592(MAXA= 36000) NBOND= 5360(MAXB= 36000) NTHETA= 6379(MAXT= 36000) NGRP= 1441(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6082(MAXA= 36000) NBOND= 5020(MAXB= 36000) NTHETA= 6209(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6730(MAXA= 36000) NBOND= 5452(MAXB= 36000) NTHETA= 6425(MAXT= 36000) NGRP= 1487(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6082(MAXA= 36000) NBOND= 5020(MAXB= 36000) NTHETA= 6209(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6730(MAXA= 36000) NBOND= 5452(MAXB= 36000) NTHETA= 6425(MAXT= 36000) NGRP= 1487(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6268(MAXA= 36000) NBOND= 5144(MAXB= 36000) NTHETA= 6271(MAXT= 36000) NGRP= 1333(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5576(MAXB= 36000) NTHETA= 6487(MAXT= 36000) NGRP= 1549(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6412(MAXA= 36000) NBOND= 5240(MAXB= 36000) NTHETA= 6319(MAXT= 36000) NGRP= 1381(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7060(MAXA= 36000) NBOND= 5672(MAXB= 36000) NTHETA= 6535(MAXT= 36000) NGRP= 1597(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6610(MAXA= 36000) NBOND= 5372(MAXB= 36000) NTHETA= 6385(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7258(MAXA= 36000) NBOND= 5804(MAXB= 36000) NTHETA= 6601(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6610(MAXA= 36000) NBOND= 5372(MAXB= 36000) NTHETA= 6385(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7258(MAXA= 36000) NBOND= 5804(MAXB= 36000) NTHETA= 6601(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6610(MAXA= 36000) NBOND= 5372(MAXB= 36000) NTHETA= 6385(MAXT= 36000) NGRP= 1447(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7258(MAXA= 36000) NBOND= 5804(MAXB= 36000) NTHETA= 6601(MAXT= 36000) NGRP= 1663(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6709(MAXA= 36000) NBOND= 5438(MAXB= 36000) NTHETA= 6418(MAXT= 36000) NGRP= 1480(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7357(MAXA= 36000) NBOND= 5870(MAXB= 36000) NTHETA= 6634(MAXT= 36000) NGRP= 1696(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5912(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5912(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5912(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5912(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5912(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7420(MAXA= 36000) NBOND= 5912(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6790(MAXA= 36000) NBOND= 5492(MAXB= 36000) NTHETA= 6445(MAXT= 36000) NGRP= 1507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7438(MAXA= 36000) NBOND= 5924(MAXB= 36000) NTHETA= 6661(MAXT= 36000) NGRP= 1723(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6892(MAXA= 36000) NBOND= 5560(MAXB= 36000) NTHETA= 6479(MAXT= 36000) NGRP= 1541(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7540(MAXA= 36000) NBOND= 5992(MAXB= 36000) NTHETA= 6695(MAXT= 36000) NGRP= 1757(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6904(MAXA= 36000) NBOND= 5568(MAXB= 36000) NTHETA= 6483(MAXT= 36000) NGRP= 1545(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6000(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1761(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6904(MAXA= 36000) NBOND= 5568(MAXB= 36000) NTHETA= 6483(MAXT= 36000) NGRP= 1545(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6000(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1761(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7081(MAXA= 36000) NBOND= 5686(MAXB= 36000) NTHETA= 6542(MAXT= 36000) NGRP= 1604(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7729(MAXA= 36000) NBOND= 6118(MAXB= 36000) NTHETA= 6758(MAXT= 36000) NGRP= 1820(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7210(MAXA= 36000) NBOND= 5772(MAXB= 36000) NTHETA= 6585(MAXT= 36000) NGRP= 1647(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7858(MAXA= 36000) NBOND= 6204(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1863(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7336(MAXA= 36000) NBOND= 5856(MAXB= 36000) NTHETA= 6627(MAXT= 36000) NGRP= 1689(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7984(MAXA= 36000) NBOND= 6288(MAXB= 36000) NTHETA= 6843(MAXT= 36000) NGRP= 1905(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7336(MAXA= 36000) NBOND= 5856(MAXB= 36000) NTHETA= 6627(MAXT= 36000) NGRP= 1689(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7984(MAXA= 36000) NBOND= 6288(MAXB= 36000) NTHETA= 6843(MAXT= 36000) NGRP= 1905(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7498(MAXA= 36000) NBOND= 5964(MAXB= 36000) NTHETA= 6681(MAXT= 36000) NGRP= 1743(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8146(MAXA= 36000) NBOND= 6396(MAXB= 36000) NTHETA= 6897(MAXT= 36000) NGRP= 1959(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7663(MAXA= 36000) NBOND= 6074(MAXB= 36000) NTHETA= 6736(MAXT= 36000) NGRP= 1798(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8311(MAXA= 36000) NBOND= 6506(MAXB= 36000) NTHETA= 6952(MAXT= 36000) NGRP= 2014(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7804(MAXA= 36000) NBOND= 6168(MAXB= 36000) NTHETA= 6783(MAXT= 36000) NGRP= 1845(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8452(MAXA= 36000) NBOND= 6600(MAXB= 36000) NTHETA= 6999(MAXT= 36000) NGRP= 2061(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7804(MAXA= 36000) NBOND= 6168(MAXB= 36000) NTHETA= 6783(MAXT= 36000) NGRP= 1845(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8452(MAXA= 36000) NBOND= 6600(MAXB= 36000) NTHETA= 6999(MAXT= 36000) NGRP= 2061(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7804(MAXA= 36000) NBOND= 6168(MAXB= 36000) NTHETA= 6783(MAXT= 36000) NGRP= 1845(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8452(MAXA= 36000) NBOND= 6600(MAXB= 36000) NTHETA= 6999(MAXT= 36000) NGRP= 2061(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7882(MAXA= 36000) NBOND= 6220(MAXB= 36000) NTHETA= 6809(MAXT= 36000) NGRP= 1871(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8530(MAXA= 36000) NBOND= 6652(MAXB= 36000) NTHETA= 7025(MAXT= 36000) NGRP= 2087(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6222(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8533(MAXA= 36000) NBOND= 6654(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 2088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8620(MAXA= 36000) NBOND= 6712(MAXB= 36000) NTHETA= 7055(MAXT= 36000) NGRP= 2117(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8620(MAXA= 36000) NBOND= 6712(MAXB= 36000) NTHETA= 7055(MAXT= 36000) NGRP= 2117(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7972(MAXA= 36000) NBOND= 6280(MAXB= 36000) NTHETA= 6839(MAXT= 36000) NGRP= 1901(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8620(MAXA= 36000) NBOND= 6712(MAXB= 36000) NTHETA= 7055(MAXT= 36000) NGRP= 2117(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8125(MAXA= 36000) NBOND= 6382(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1952(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8773(MAXA= 36000) NBOND= 6814(MAXB= 36000) NTHETA= 7106(MAXT= 36000) NGRP= 2168(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8434(MAXA= 36000) NBOND= 6588(MAXB= 36000) NTHETA= 6993(MAXT= 36000) NGRP= 2055(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9082(MAXA= 36000) NBOND= 7020(MAXB= 36000) NTHETA= 7209(MAXT= 36000) NGRP= 2271(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8446(MAXA= 36000) NBOND= 6596(MAXB= 36000) NTHETA= 6997(MAXT= 36000) NGRP= 2059(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9094(MAXA= 36000) NBOND= 7028(MAXB= 36000) NTHETA= 7213(MAXT= 36000) NGRP= 2275(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8446(MAXA= 36000) NBOND= 6596(MAXB= 36000) NTHETA= 6997(MAXT= 36000) NGRP= 2059(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9094(MAXA= 36000) NBOND= 7028(MAXB= 36000) NTHETA= 7213(MAXT= 36000) NGRP= 2275(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8560(MAXA= 36000) NBOND= 6672(MAXB= 36000) NTHETA= 7035(MAXT= 36000) NGRP= 2097(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9208(MAXA= 36000) NBOND= 7104(MAXB= 36000) NTHETA= 7251(MAXT= 36000) NGRP= 2313(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8671(MAXA= 36000) NBOND= 6746(MAXB= 36000) NTHETA= 7072(MAXT= 36000) NGRP= 2134(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9319(MAXA= 36000) NBOND= 7178(MAXB= 36000) NTHETA= 7288(MAXT= 36000) NGRP= 2350(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8788(MAXA= 36000) NBOND= 6824(MAXB= 36000) NTHETA= 7111(MAXT= 36000) NGRP= 2173(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9436(MAXA= 36000) NBOND= 7256(MAXB= 36000) NTHETA= 7327(MAXT= 36000) NGRP= 2389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8821(MAXA= 36000) NBOND= 6846(MAXB= 36000) NTHETA= 7122(MAXT= 36000) NGRP= 2184(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9469(MAXA= 36000) NBOND= 7278(MAXB= 36000) NTHETA= 7338(MAXT= 36000) NGRP= 2400(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8821(MAXA= 36000) NBOND= 6846(MAXB= 36000) NTHETA= 7122(MAXT= 36000) NGRP= 2184(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9469(MAXA= 36000) NBOND= 7278(MAXB= 36000) NTHETA= 7338(MAXT= 36000) NGRP= 2400(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8833(MAXA= 36000) NBOND= 6854(MAXB= 36000) NTHETA= 7126(MAXT= 36000) NGRP= 2188(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9481(MAXA= 36000) NBOND= 7286(MAXB= 36000) NTHETA= 7342(MAXT= 36000) NGRP= 2404(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9061(MAXA= 36000) NBOND= 7006(MAXB= 36000) NTHETA= 7202(MAXT= 36000) NGRP= 2264(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9709(MAXA= 36000) NBOND= 7438(MAXB= 36000) NTHETA= 7418(MAXT= 36000) NGRP= 2480(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9124(MAXA= 36000) NBOND= 7048(MAXB= 36000) NTHETA= 7223(MAXT= 36000) NGRP= 2285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9772(MAXA= 36000) NBOND= 7480(MAXB= 36000) NTHETA= 7439(MAXT= 36000) NGRP= 2501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9130(MAXA= 36000) NBOND= 7052(MAXB= 36000) NTHETA= 7225(MAXT= 36000) NGRP= 2287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9778(MAXA= 36000) NBOND= 7484(MAXB= 36000) NTHETA= 7441(MAXT= 36000) NGRP= 2503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9130(MAXA= 36000) NBOND= 7052(MAXB= 36000) NTHETA= 7225(MAXT= 36000) NGRP= 2287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9778(MAXA= 36000) NBOND= 7484(MAXB= 36000) NTHETA= 7441(MAXT= 36000) NGRP= 2503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9130(MAXA= 36000) NBOND= 7052(MAXB= 36000) NTHETA= 7225(MAXT= 36000) NGRP= 2287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9778(MAXA= 36000) NBOND= 7484(MAXB= 36000) NTHETA= 7441(MAXT= 36000) NGRP= 2503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9130(MAXA= 36000) NBOND= 7052(MAXB= 36000) NTHETA= 7225(MAXT= 36000) NGRP= 2287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9778(MAXA= 36000) NBOND= 7484(MAXB= 36000) NTHETA= 7441(MAXT= 36000) NGRP= 2503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9790(MAXA= 36000) NBOND= 7492(MAXB= 36000) NTHETA= 7445(MAXT= 36000) NGRP= 2507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) VECTOR: minimum of selected elements = 2795.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 9142(MAXA= 36000) NBOND= 7060(MAXB= 36000) NTHETA= 7229(MAXT= 36000) NGRP= 2291(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2794 atoms have been selected out of 9142 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/lytle/at5g39720/9valid/77/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 15 and name HN ) (resid 15 and name HB1 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 63 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HD2# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 17 and name HD2# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HD2# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 20 and name HB ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 77 and name HA ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 19 and name HA ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HB ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HB ) (resid 33 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG12 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HB ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 89 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HA ) (resid 40 and name HD2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HA ) (resid 40 and name HD1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 104 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 46 and name HN ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 45 and name HB# ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 45 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 104 and name HA ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD1 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HB1 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HA ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HN ) (resid 27 and name HA ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HA ) (resid 65 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 65 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HG2 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HA ) (resid 79 and name HG1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB1 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 75 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HA1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB2 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB2 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB1 ) (resid 84 and name HD1# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 87 and name HD2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 99 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HB ) (resid 101 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HG2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HD1# ) 0.000 0.000 3.120 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 4.440 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 110 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 41 and name HG1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB1 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HB1 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA1 ) (resid 112 and name HA ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 115 and name HN ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 114 and name HA ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HB2 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HB2 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HB1 ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HB1 ) (resid 115 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 117 and name HG2 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG2 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE1 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 134 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HG2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HG1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HB2 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 138 and name HB2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HB1 ) (resid 139 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 138 and name HB1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HG ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HA ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HG2 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 41 and name HG2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 146 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 150 and name HB ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 147 and name HD# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HB ) (resid 151 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HG1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HG2 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 172 and name HA ) (resid 173 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 30 and name HN ) (resid 30 and name HB# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD1# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 22 and name HG1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB1 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HA ) (resid 138 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HD1# ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 39 and name HA ) 0.000 0.000 3.980 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HD1# ) 0.000 0.000 2.990 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HG2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HA ) (resid 34 and name HG1# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HG1# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 42 and name HD1# ) 0.000 0.000 2.720 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HG11 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB1 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 47 and name HD2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HD2 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD2 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HB2 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HD1 ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HA ) (resid 95 and name HE# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 63 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HB ) (resid 64 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 2.970 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG12 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB1 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 80 and name HG2# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HA ) (resid 90 and name HG2# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG2# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG2 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD2 ) (resid 102 and name HG2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 102 and name HD1# ) 0.000 0.000 2.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HB ) (resid 103 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HA ) (resid 102 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 3.580 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 102 and name HD1# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HA ) 0.000 0.000 4.250 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG1 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HA ) (resid 119 and name HB ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB2 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HB2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HG2# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG11 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 47 and name HD1# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD1# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 87 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HA ) (resid 59 and name HD2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HH2 ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB2 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB1 ) (resid 54 and name HD2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HB1 ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB2 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HG2# ) (resid 35 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 87 and name HG ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 103 and name HN ) 0.000 0.000 3.620 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 102 and name HD1# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 113 and name HN ) 0.000 0.000 5.050 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 102 and name HD1# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB2 ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 74 and name HA ) 0.000 0.000 4.090 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 135 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 140 and name HA ) (resid 143 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HD1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 75 and name HG2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG12 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB1 ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 47 and name HG ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 98 and name HG2# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HG1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG1 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG2 ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG1 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG2 ) (resid 42 and name HD1# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 98 and name HG1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 98 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HG ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HB ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HB ) (resid 44 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB1 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 99 and name HG2# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 99 and name HB ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HB ) (resid 100 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HG2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB1 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD2# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD1# ) (resid 97 and name HD2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB1 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB2 ) (resid 115 and name HB ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB2 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB1 ) (resid 102 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 132 and name HB2 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 34 and name HB ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 135 and name HB1 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB1 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB2 ) (resid 136 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 35 and name HN ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HA ) (resid 134 and name HG1 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HN ) 0.000 0.000 4.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 63 and name HD1# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 63 and name HG11 ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG12 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HD2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HD1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HB ) (resid 76 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 75 and name HB ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 75 and name HA ) (resid 75 and name HG1# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HG2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG1# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 113 and name HN ) (resid 113 and name HG1# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 117 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 76 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 42 and name HA ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HG12 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG2# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG12 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB1 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD1# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HA ) (resid 34 and name HG2# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 119 and name HA ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HA ) (resid 119 and name HG2# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 150 and name HG2# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HA ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 150 and name HG2# ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG2# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HN ) 0.000 0.000 4.000 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 3.670 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD1# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HE# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HD# ) 0.000 0.000 4.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 4.480 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HA ) (resid 79 and name HG2# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 168 and name HB ) (resid 169 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD1 ) (resid 30 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 32 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 33 and name HN ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB1 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB2 ) (resid 30 and name HN ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HB ) (resid 110 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 17 and name HD1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 18 and name HN ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 31 and name HB ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HB ) (resid 145 and name HN ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HD1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HD1# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG1 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HA ) (resid 138 and name HD2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 138 and name HD2# ) (resid 139 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG1# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HB ) (resid 116 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 115 and name HB ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HG2 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HD2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HD2 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 102 and name HG2# ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 113 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG2 ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HD1# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB1 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HD1# ) (resid 76 and name HA ) 0.000 0.000 4.870 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HG2# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 42 and name HG2# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 3.440 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 112 and name HB# ) (resid 113 and name HA ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 112 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.480 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HA ) (resid 122 and name HB# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 146 and name HG2# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 146 and name HB ) (resid 147 and name HN ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HA ) (resid 146 and name HG2# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HA ) 0.000 0.000 4.380 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 3.640 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 3.230 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HA ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 165 and name HA ) (resid 165 and name HG2# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 115 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 115 and name HG2# ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 114 and name HD2 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 114 and name HD1 ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HD1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG2 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 117 and name HG1 ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG1 ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 117 and name HG1 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG1 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HB2 ) 0.000 0.000 4.340 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG12 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 112 and name HA ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG12 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HA ) (resid 72 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HB2 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HB1 ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HG ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HB# ) (resid 90 and name HA ) 0.000 0.000 4.600 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HN ) (resid 89 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 89 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HB ) (resid 103 and name HB ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 46 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HA ) (resid 61 and name HA ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 15 and name HB2 ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 15 and name HG ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HA ) (resid 134 and name HG2 ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HB ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 71 and name HB ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB2 ) (resid 71 and name HB ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 31 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 31 and name HG2# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 38 and name HG1 ) (resid 39 and name HN ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.690 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HB1 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 106 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG1 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HG2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG1 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG2 ) (resid 52 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HA ) 0.000 0.000 3.660 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HA ) 0.000 0.000 4.120 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 75 and name HA ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HB# ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB2 ) (resid 42 and name HD1# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 32 and name HG2# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HB ) (resid 32 and name HD1# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 32 and name HD1# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HD1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 32 and name HD1# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD22 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD21 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD1# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD2# ) (resid 78 and name HA1 ) 0.000 0.000 5.220 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG11 ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB2 ) 0.000 0.000 3.600 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG1 ) (resid 98 and name HN ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HG2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 65 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 64 and name HG1# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 64 and name HB ) (resid 65 and name HD1 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HB ) (resid 65 and name HD2 ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HB ) (resid 144 and name HD1# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HB1 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HD2# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HD1# ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB1 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB2 ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 54 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 4.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 101 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 115 and name HA ) (resid 115 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 115 and name HG1 ) 0.000 0.000 4.010 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 87 and name HD2# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 165 and name HA ) (resid 165 and name HD1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 165 and name HB ) (resid 165 and name HD1# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HD2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HB2 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB2 ) (resid 118 and name HZ3 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB1 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG11 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG11 ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HB1 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 144 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HG11 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB1 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HN ) (resid 109 and name HB1 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HN ) (resid 109 and name HB2 ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HB2 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HB1 ) (resid 110 and name HN ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 150 and name HD1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB2 ) (resid 63 and name HD1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG11 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 149 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 150 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HE# ) (resid 150 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HD1# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HD1# ) (resid 33 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG2 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG1 ) (resid 53 and name HD# ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG12 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 30 and name HB# ) (resid 31 and name HN ) 0.000 0.000 3.950 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HA ) (resid 116 and name HE# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HA ) 0.000 0.000 4.060 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HA ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD2# ) 0.000 0.000 4.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HB ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 85 and name HG2 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 85 and name HG1 ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 147 and name HE# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 119 and name HG2# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HG ) (resid 88 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HA ) (resid 35 and name HE# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD22 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HE# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HE# ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 117 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 117 and name HN ) (resid 117 and name HE# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 117 and name HE# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 65 and name HD2 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 117 and name HE# ) (resid 121 and name HE2 ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HD1 ) (resid 117 and name HE# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG1# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HE# ) 0.000 0.000 3.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 123 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HE# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 118 and name HD1 ) (resid 126 and name HE# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 122 and name HN ) (resid 126 and name HE# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 126 and name HE# ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD21 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 111 and name HE# ) (resid 112 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD22 ) (resid 111 and name HE# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HE# ) 0.000 0.000 3.260 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 118 and name HE1 ) (resid 126 and name HE# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 122 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HA ) (resid 126 and name HE# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 70 and name HB2 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 70 and name HB1 ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 70 and name HA ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB2 ) (resid 63 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HA ) (resid 63 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG11 ) (resid 117 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HB1 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HB1 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HB2 ) (resid 111 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 65 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HB ) (resid 42 and name HD1# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 2.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HG2# ) (resid 83 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG2# ) (resid 115 and name HB ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG2 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB1 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB2 ) (resid 168 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG1# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HB ) (resid 102 and name HD1# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD1 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD2 ) 0.000 0.000 3.790 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 29 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 29 and name HD2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HD1# ) (resid 120 and name HN ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB1 ) (resid 119 and name HD1# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 75 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HG1 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HG2 ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 117 and name HG2 ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG1 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 20 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 98 and name HB ) (resid 99 and name HN ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG2 ) (resid 111 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HA ) (resid 32 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HG1# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 110 and name HA ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HB ) (resid 104 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG1 ) (resid 112 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HB2 ) (resid 112 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HG1 ) (resid 42 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 43 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HB2 ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HA ) (resid 110 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 98 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 172 and name HN ) (resid 173 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HA ) (resid 172 and name HN ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HB2 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HB1 ) (resid 172 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 116 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 16 and name HA ) (resid 17 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HB2 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HN ) (resid 135 and name HN ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HB ) (resid 82 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HG2# ) (resid 82 and name HN ) 0.000 0.000 4.780 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HD2# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HG ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HD1# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 84 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HN ) (resid 19 and name HD21 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 158 and name HN ) (resid 158 and name HG1 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 158 and name HN ) (resid 158 and name HG2 ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 155 and name HN ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 111 and name HN ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 111 and name HN ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HB2 ) (resid 148 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 148 and name HN ) 0.000 0.000 4.350 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 145 and name HA ) (resid 148 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 87 and name HG ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 148 and name HN ) (resid 149 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG2# ) (resid 99 and name HN ) 0.000 0.000 3.740 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 33 and name HB1 ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 3.750 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 50 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 49 and name HN ) (resid 50 and name HN ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 155 and name HN ) (resid 156 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG2# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG11 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 34 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HA ) (resid 107 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HE ) (resid 107 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 69 and name HA1 ) (resid 70 and name HN ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 107 and name HN ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 106 and name HN ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 106 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HE ) (resid 106 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB1 ) (resid 85 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 153 and name HN ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 80 and name HG2# ) (resid 81 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 81 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 104 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 102 and name HB ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 102 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 67 and name HN ) (resid 68 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 139 and name HN ) (resid 140 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 139 and name HN ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 115 and name HN ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HB1 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HB2 ) (resid 39 and name HN ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG11 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 112 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HB ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HG ) (resid 38 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 109 and name HN ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 160 and name HN ) (resid 161 and name HN ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB2 ) (resid 69 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 72 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 115 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 21 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 113 and name HB ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 47 and name HG ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 47 and name HN ) 0.000 0.000 5.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 47 and name HD2# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 130 and name HN ) (resid 131 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 76 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 117 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 117 and name HN ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 135 and name HB2 ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 136 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG2 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 126 and name HN ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG2# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HN ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HZ3 ) (resid 119 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HB2 ) (resid 119 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 77 and name HA ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 147 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 150 and name HB ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 148 and name HN ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 149 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB2 ) (resid 75 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 74 and name HD1 ) (resid 75 and name HN ) 0.000 0.000 5.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 114 and name HA ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 100 and name HN ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HG2# ) (resid 100 and name HN ) 0.000 0.000 3.970 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 115 and name HN ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HB ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG2# ) (resid 80 and name HN ) 0.000 0.000 4.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HB ) (resid 80 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 96 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HN ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 113 and name HN ) (resid 113 and name HG2# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HG ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HA ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 128 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 128 and name HN ) (resid 129 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HN ) (resid 128 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HA ) (resid 128 and name HN ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG1# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG2# ) (resid 101 and name HN ) 0.000 0.000 3.960 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HN ) (resid 112 and name HA ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HG12 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 95 and name HE# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 118 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HD2# ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 138 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 138 and name HN ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 139 and name HN ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HB ) (resid 35 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 36 and name HG ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB2 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HG2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HG1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 116 and name HE# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 97 and name HN ) 0.000 0.000 5.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 116 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HG2 ) (resid 118 and name HN ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HB ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 145 and name HN ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HA ) (resid 125 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 125 and name HB2 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 88 and name HB1 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 88 and name HB2 ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 103 and name HN ) 0.000 0.000 3.870 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 103 and name HN ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HB ) (resid 103 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HB1 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 89 and name HN ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 88 and name HB2 ) (resid 89 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 136 and name HN ) (resid 137 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 90 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HG1# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 23 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 65 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 51 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 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 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 49 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 36 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG2# ) (resid 114 and name HN ) 0.000 0.000 4.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 113 and name HB ) (resid 114 and name HN ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 95 and name HD# ) 0.000 0.000 5.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 94 and name HG2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 143 and name HN ) (resid 143 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HN ) (resid 143 and name HN ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HA ) (resid 66 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 66 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG2# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 134 and name HN ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HB1 ) (resid 133 and name HN ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 132 and name HD# ) (resid 133 and name HN ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 135 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 149 and name HN ) (resid 150 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HN ) (resid 147 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 146 and name HN ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.320 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HA ) (resid 120 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG12 ) (resid 43 and name HN ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 74 and name HA ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 45 and name HB# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 31 and name HG2# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 31 and name HG1# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 32 and name HB ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 64 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HG2# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 77 and name HA ) (resid 79 and name HN ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 22 and name HN ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 22 and name HG2# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 75 and name HA ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HD1 ) (resid 136 and name HN ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 92 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 92 and name HN ) (resid 93 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HB# ) (resid 92 and name HN ) 0.000 0.000 5.060 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD2 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HD21 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HD22 ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB2 ) (resid 104 and name HE ) 0.000 0.000 4.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HB2 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD2# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD1# ) (resid 85 and name HN ) 0.000 0.000 5.150 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG1# ) (resid 26 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 73 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 120 and name HB2 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 107 and name HD21 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 107 and name HD22 ) 0.000 0.000 5.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 109 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 63 and name HA ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD2# ) (resid 71 and name HN ) 0.000 0.000 5.460 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 47 and name HD1# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB1 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HN ) (resid 88 and name HN ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 86 and name HD21 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 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 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 4.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 99 and name HN ) (resid 99 and name HG2# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 140 and name HN ) (resid 141 and name HN ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HN ) (resid 116 and name HD# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 168 and name HN ) (resid 169 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 73 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 127 and name HD# ) (resid 128 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HB ) (resid 115 and name HN ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 74 and name HN ) 0.000 0.000 4.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 116 and name HA ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 78 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HN ) (resid 19 and name HD22 ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HB ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HG1 ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HN ) (resid 142 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HD1# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 121 and name HN ) 0.000 0.000 5.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 120 and name HB1 ) (resid 121 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HA ) (resid 136 and name HN ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HA ) (resid 149 and name HN ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HA ) (resid 150 and name HN ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 75 and name HN ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 139 and name HN ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB1 ) (resid 95 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HN ) (resid 23 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 106 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HN ) 0.000 0.000 3.800 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HD1# ) (resid 145 and name HN ) 0.000 0.000 5.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 146 and name HG2# ) (resid 149 and name HN ) 0.000 0.000 5.030 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 149 and name HN ) (resid 150 and name HD1# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HD2# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 22 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 114 and name HN ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HB1 ) (resid 134 and name HN ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG1 ) (resid 135 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HA ) (resid 117 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 105 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 104 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG2# ) (resid 45 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HG1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HB1 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 89 and name HA ) (resid 92 and name HN ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HG1 ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 125 and name HB1 ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 53 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 168 and name HN ) (resid 168 and name HB ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 65 and name HB1 ) (resid 66 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD22 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD21 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD22 ) (resid 109 and name HB2 ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 41 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 45 and name HN ) 0.000 0.000 5.380 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HD22 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HD21 ) (resid 90 and name HB ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 35 and name HE# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD21 ) (resid 77 and name HE# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 47 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 111 and name HN ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 40 and name HD1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 40 and name HD2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD21 ) (resid 39 and name HN ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 116 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 73 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 38 and name HN ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HG1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HG ) (resid 69 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 66 and name HG ) (resid 68 and name HN ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB2 ) (resid 107 and name HN ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HN ) 0.000 0.000 3.850 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HD22 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HN ) (resid 63 and name HG2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 113 and name HN ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 108 and name HN ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HD2# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 84 and name HD2# ) 0.000 0.000 4.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 72 and name HE1 ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 118 and name HA ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HA ) (resid 95 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 116 and name HA ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HA ) (resid 95 and name HD# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 116 and name HA ) (resid 116 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB1 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB2 ) (resid 116 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 115 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 143 and name HA ) (resid 143 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 127 and name HA ) (resid 127 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 53 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 21 and name HD# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 132 and name HD# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HN ) (resid 132 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HA ) (resid 50 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 150 and name HD1# ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HA ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 26 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD1 ) (resid 130 and name HD1 ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HD1 ) (resid 131 and name HN ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 135 and name HD1 ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HZ3 ) (resid 132 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 167 and name HA ) (resid 167 and name HD2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 72 and name HA ) (resid 72 and name HD2 ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HA ) (resid 135 and name HE3 ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 18 and name HD2 ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HA ) (resid 18 and name HD2 ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 81 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG2# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 80 and name HA ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD2# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB2 ) (resid 95 and name HE# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HE# ) (resid 118 and name HZ3 ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HE# ) (resid 95 and name HE# ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD2# ) (resid 116 and name HE# ) 0.000 0.000 4.270 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HE# ) (resid 62 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD2# ) (resid 50 and name HD# ) 0.000 0.000 3.930 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HD1 ) (resid 121 and name HA ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 95 and name HE# ) (resid 118 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HD# ) (resid 64 and name HN ) 0.000 0.000 4.600 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HN ) (resid 116 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 71 and name HN ) (resid 72 and name HD2 ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 32 and name HA ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HA ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 147 and name HN ) (resid 147 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 147 and name HD# ) (resid 148 and name HN ) 0.000 0.000 5.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG1# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 115 and name HB ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HE# ) (resid 128 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD1# ) (resid 50 and name HE# ) 0.000 0.000 4.620 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 60 and name HD# ) 0.000 0.000 4.860 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HN ) (resid 95 and name HD# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG1 ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 45 and name HB# ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 63 and name HG2# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD1# ) (resid 118 and name HZ2 ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HA ) (resid 130 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 115 and name HG1 ) (resid 116 and name HD# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 59 and name HG ) (resid 60 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD2# ) (resid 118 and name HZ3 ) 0.000 0.000 5.400 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HE# ) (resid 150 and name HB ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 143 and name HD# ) (resid 144 and name HD1# ) 0.000 0.000 4.660 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 88 and name HA ) (resid 116 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 35 and name HE# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 147 and name HE# ) (resid 150 and name HG2# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 35 and name HE# ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG1# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 81 and name HA ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 100 and name HB ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HD# ) (resid 117 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 8 and name HB# ) (resid 8 and name HG ) 0.000 0.000 2.410 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 9 and name HB# ) (resid 9 and name HG# ) 0.000 0.000 2.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 15 and name HD# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 16 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 15 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 15 and name HA ) (resid 15 and name HD# ) 0.000 0.000 2.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 15 and name HD# ) (resid 16 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 16 and name HA ) (resid 16 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 16 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 17 and name HN ) (resid 17 and name HD# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 17 and name HD# ) 0.000 0.000 2.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HB# ) (resid 78 and name HA# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 18 and name HN ) 0.000 0.000 3.360 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 78 and name HA# ) 0.000 0.000 3.150 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 79 and name HN ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 80 and name HA ) 0.000 0.000 3.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 80 and name HG2# ) 0.000 0.000 2.940 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 17 and name HD# ) (resid 81 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 78 and name HA# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 18 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 18 and name HD2 ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 79 and name HB ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 79 and name HG# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HB# ) (resid 84 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 79 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 18 and name HD2 ) (resid 84 and name HD# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 18 and name HE1 ) (resid 114 and name HE# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 19 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 20 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HA ) (resid 76 and name HB# ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 77 and name HE# ) 0.000 0.000 3.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 19 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD2# ) (resid 77 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD2# ) (resid 111 and name HE# ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 19 and name HD2# ) (resid 113 and name HG# ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 20 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 20 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 20 and name HA ) (resid 114 and name HB# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 21 and name HN ) 0.000 0.000 3.560 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 21 and name HA ) 0.000 0.000 4.090 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 114 and name HA ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 3.840 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 3.890 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 20 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 3.650 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 100 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HN ) (resid 114 and name HB# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 22 and name HG# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 113 and name HG# ) 0.000 0.000 3.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 115 and name HB ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 21 and name HB# ) (resid 115 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HB# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 47 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HD# ) (resid 113 and name HG# ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 47 and name HD# ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 21 and name HE# ) (resid 73 and name HA# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 22 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 22 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 22 and name HB ) (resid 26 and name HB# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 23 and name HN ) 0.000 0.000 4.060 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 23 and name HE# ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 26 and name HN ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 26 and name HB# ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 26 and name HD# ) 0.000 0.000 3.290 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HN ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HA ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HB# ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 27 and name HG# ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 28 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 74 and name HN ) 0.000 0.000 4.160 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 74 and name HB# ) 0.000 0.000 3.720 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 75 and name HA ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 22 and name HG# ) (resid 76 and name HN ) 0.000 0.000 5.160 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 23 and name HN ) (resid 26 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 23 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 31 and name HG# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HA ) (resid 32 and name HG1# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 26 and name HB# ) (resid 32 and name HD1# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 31 and name HG# ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 35 and name HG# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 87 and name HD# ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 35 and name HG# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 26 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 27 and name HG# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 27 and name HE2# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HN ) (resid 28 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HA ) (resid 74 and name HB# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HB# ) (resid 27 and name HE2# ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB# ) (resid 31 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB# ) (resid 31 and name HB ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 28 and name HB# ) (resid 31 and name HG# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 32 and name HN ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 39 and name HG2# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HB# ) (resid 42 and name HD1# ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 30 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 33 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 39 and name HG2# ) 0.000 0.000 3.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HG# ) (resid 42 and name HD1# ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD# ) (resid 30 and name HN ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD# ) (resid 42 and name HG2# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 29 and name HD# ) (resid 42 and name HD1# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 30 and name HA ) (resid 33 and name HD2# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 31 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 31 and name HA ) (resid 34 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 4.130 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 31 and name HG# ) (resid 32 and name HB ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 32 and name HG1# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HB ) (resid 33 and name HD2# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 32 and name HG1# ) 0.000 0.000 3.370 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 33 and name HD2# ) 0.000 0.000 4.630 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HG# ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.190 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 32 and name HD1# ) (resid 35 and name HG# ) 0.000 0.000 4.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 33 and name HD2# ) 0.000 0.000 4.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 33 and name HN ) (resid 34 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 33 and name HB# ) (resid 34 and name HG# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 33 and name HD2# ) (resid 39 and name HB ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 34 and name HG# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 34 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 34 and name HG# ) (resid 35 and name HA ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HN ) (resid 36 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HB# ) (resid 35 and name HE# ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 35 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 4.900 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 86 and name HD2# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 87 and name HD# ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG# ) (resid 90 and name HG# ) 0.000 0.000 3.000 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HG2 ) (resid 90 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 86 and name HB# ) 0.000 0.000 3.950 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 87 and name HD# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 35 and name HE# ) (resid 90 and name HG# ) 0.000 0.000 3.180 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 36 and name HN ) (resid 36 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 36 and name HA ) (resid 36 and name HD# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 37 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 38 and name HN ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 40 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 36 and name HD# ) (resid 86 and name HD2# ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 38 and name HN ) (resid 38 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 38 and name HB# ) (resid 39 and name HN ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 38 and name HD# ) (resid 39 and name HN ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 39 and name HN ) (resid 40 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HD# ) 0.000 0.000 3.320 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 40 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 40 and name HG# ) (resid 79 and name HG# ) 0.000 0.000 3.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 41 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 2.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HN ) (resid 42 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 43 and name HG# ) 0.000 0.000 4.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 75 and name HG# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 42 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 42 and name HG1# ) 0.000 0.000 3.240 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HB# ) 0.000 0.000 3.410 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 42 and name HG1# ) (resid 76 and name HA ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 43 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 44 and name HA ) 0.000 0.000 4.430 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 44 and name HB# ) 0.000 0.000 3.310 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 45 and name HN ) 0.000 0.000 3.870 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 45 and name HA ) 0.000 0.000 5.290 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 45 and name HB# ) 0.000 0.000 3.230 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 75 and name HN ) 0.000 0.000 4.490 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HA ) 0.000 0.000 4.260 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HG# ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HD# ) 0.000 0.000 4.310 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 104 and name HE ) 0.000 0.000 3.910 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 43 and name HG# ) (resid 106 and name HN ) 0.000 0.000 5.250 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 44 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 44 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 3.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HB# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 2.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 45 and name HB# ) (resid 105 and name HG# ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 46 and name HN ) (resid 105 and name HG# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HB# ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HB# ) 0.000 0.000 3.890 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 48 and name HD# ) 0.000 0.000 3.920 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HB# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 46 and name HG2# ) (resid 70 and name HG# ) 0.000 0.000 3.290 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 47 and name HD# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 48 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HA ) (resid 48 and name HD# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 71 and name HB ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 73 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HB# ) (resid 102 and name HG2# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HG ) (resid 50 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 48 and name HB# ) 0.000 0.000 4.700 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 48 and name HG# ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 48 and name HD# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HN ) 0.000 0.000 4.930 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HB# ) 0.000 0.000 3.820 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HD# ) 0.000 0.000 3.430 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 50 and name HE# ) 0.000 0.000 3.770 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 51 and name HN ) 0.000 0.000 5.150 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 63 and name HG2# ) 0.000 0.000 3.350 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 71 and name HN ) 0.000 0.000 4.420 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 71 and name HB ) 0.000 0.000 4.180 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 100 and name HA ) 0.000 0.000 4.110 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 100 and name HB ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 100 and name HG# ) 0.000 0.000 2.790 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 101 and name HN ) 0.000 0.000 3.950 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 103 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 115 and name HB ) 0.000 0.000 5.230 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 47 and name HD# ) (resid 115 and name HG2# ) 0.000 0.000 3.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 48 and name HA ) (resid 49 and name HA# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 48 and name HB# ) (resid 49 and name HN ) 0.000 0.000 3.650 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HG# ) (resid 102 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 48 and name HG# ) (resid 103 and name HG# ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD# ) (resid 103 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 48 and name HD# ) (resid 103 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 49 and name HN ) (resid 70 and name HB# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 50 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 70 and name HB# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 63 and name HB ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 63 and name HG2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 4.670 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 66 and name HN ) 0.000 0.000 5.000 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 50 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HG# ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 98 and name HG# ) 0.000 0.000 4.530 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 100 and name HG# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HB# ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 50 and name HE# ) (resid 117 and name HG# ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HA ) (resid 71 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 51 and name HE2# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 53 and name HD# ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 53 and name HE# ) 0.000 0.000 4.560 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 64 and name HG# ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 66 and name HB# ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG# ) (resid 53 and name HD# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 51 and name HG# ) (resid 71 and name HG# ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 52 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB# ) (resid 63 and name HD1# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 52 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 64 and name HG# ) 0.000 0.000 5.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB# ) (resid 54 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 64 and name HG# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 53 and name HE# ) (resid 64 and name HG# ) 0.000 0.000 3.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HN ) (resid 54 and name HD# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 54 and name HD# ) 0.000 0.000 2.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HN ) 0.000 0.000 5.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HB# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HB# ) (resid 130 and name HD1 ) 0.000 0.000 3.210 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HG# ) (resid 130 and name HA ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HG# ) (resid 130 and name HB# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HG# ) (resid 130 and name HD1 ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 128 and name HA# ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 129 and name HN ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 129 and name HA ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 130 and name HA ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 130 and name HD1 ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 54 and name HD# ) (resid 130 and name HE1 ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 58 and name HN ) (resid 59 and name HD# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 58 and name HD# ) (resid 59 and name HD# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 59 and name HN ) (resid 59 and name HD# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 59 and name HA ) (resid 59 and name HD# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 59 and name HB# ) (resid 118 and name HZ2 ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HB# ) (resid 126 and name HB# ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 60 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 60 and name HB# ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 60 and name HD# ) 0.000 0.000 4.030 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 62 and name HB# ) 0.000 0.000 4.270 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 95 and name HE# ) 0.000 0.000 4.650 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HE1 ) 0.000 0.000 4.830 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ3 ) 0.000 0.000 4.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HZ2 ) 0.000 0.000 3.510 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 118 and name HH2 ) 0.000 0.000 3.860 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 123 and name HB# ) 0.000 0.000 4.920 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 125 and name HN ) 0.000 0.000 5.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 125 and name HB# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HB# ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HG# ) 0.000 0.000 3.540 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 59 and name HD# ) (resid 126 and name HE# ) 0.000 0.000 4.850 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 60 and name HN ) (resid 60 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 60 and name HN ) (resid 126 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 4.250 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 62 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.570 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 64 and name HG# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 71 and name HG# ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG2# ) (resid 117 and name HB# ) 0.000 0.000 4.070 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 63 and name HG1# ) (resid 117 and name HA ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 63 and name HD1# ) (resid 71 and name HG# ) 0.000 0.000 3.680 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HA ) (resid 117 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HB ) (resid 65 and name HD# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 65 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 3.570 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 66 and name HB# ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 118 and name HN ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 118 and name HB# ) 0.000 0.000 3.250 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 118 and name HD1 ) 0.000 0.000 4.240 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 64 and name HG# ) (resid 126 and name HE# ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 65 and name HG# ) (resid 121 and name HE# ) 0.000 0.000 2.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 65 and name HD# ) (resid 117 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 66 and name HB# ) (resid 69 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 67 and name HA ) (resid 67 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HA ) (resid 68 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HA ) (resid 68 and name HD# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HA ) (resid 69 and name HA# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB# ) (resid 68 and name HE# ) 0.000 0.000 3.030 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HB# ) (resid 69 and name HA# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HG# ) (resid 68 and name HD# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 68 and name HD# ) (resid 68 and name HE# ) 0.000 0.000 2.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 69 and name HA# ) (resid 70 and name HN ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 70 and name HG# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 70 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 70 and name HB# ) (resid 71 and name HN ) 0.000 0.000 4.030 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD2 ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE1 ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HA ) (resid 71 and name HG# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.350 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 5.280 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 74 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HN ) (resid 75 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB# ) (resid 74 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 74 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 2.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 2.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 3.330 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 77 and name HN ) 0.000 0.000 4.150 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 77 and name HG# ) 0.000 0.000 3.000 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 102 and name HB ) 0.000 0.000 4.140 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 75 and name HG# ) (resid 113 and name HB ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 76 and name HA ) (resid 76 and name HD# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 3.850 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 78 and name HN ) (resid 79 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 79 and name HN ) (resid 79 and name HG# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 79 and name HA ) (resid 79 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 3.480 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HN ) 0.000 0.000 4.510 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HA ) 0.000 0.000 4.450 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HB# ) 0.000 0.000 3.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 4.340 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 3.790 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 79 and name HG# ) (resid 84 and name HD# ) 0.000 0.000 3.980 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 80 and name HN ) (resid 83 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 81 and name HA ) (resid 84 and name HD# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HN ) (resid 84 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 84 and name HA ) (resid 84 and name HD# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 85 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 86 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 87 and name HN ) 0.000 0.000 5.420 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 3.520 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 114 and name HD# ) 0.000 0.000 3.990 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 84 and name HD# ) (resid 114 and name HE# ) 0.000 0.000 3.610 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 85 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HA ) (resid 88 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 86 and name HN ) (resid 87 and name HD# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 86 and name HA ) (resid 86 and name HD2# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.730 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 86 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 86 and name HD2# ) (resid 89 and name HB# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 87 and name HA ) (resid 87 and name HD# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 87 and name HB# ) (resid 87 and name HD# ) 0.000 0.000 2.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 87 and name HB# ) (resid 88 and name HN ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 3.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 88 and name HN ) 0.000 0.000 4.370 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 90 and name HN ) 0.000 0.000 5.060 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 87 and name HD# ) (resid 116 and name HE# ) 0.000 0.000 3.670 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HA ) (resid 97 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 88 and name HB# ) (resid 89 and name HB# ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 90 and name HA ) (resid 90 and name HG# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 3.940 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 91 and name HN ) (resid 91 and name HG# ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 91 and name HB# ) (resid 95 and name HB# ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 93 and name HN ) (resid 93 and name HD2# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 93 and name HB# ) (resid 93 and name HD2# ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HN ) (resid 94 and name HG# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB# ) (resid 95 and name HE# ) 0.000 0.000 4.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 94 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 94 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 3.520 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 95 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 96 and name HG# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 116 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HB# ) (resid 119 and name HA ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 96 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.680 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 97 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HN ) (resid 98 and name HG# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 3.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 98 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 116 and name HD# ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HB# ) (resid 116 and name HE# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 98 and name HN ) 0.000 0.000 4.290 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.410 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 116 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HG# ) (resid 116 and name HE# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 5.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 97 and name HD# ) (resid 114 and name HB# ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 98 and name HA ) (resid 98 and name HG# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 100 and name HN ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.930 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 114 and name HA ) 0.000 0.000 5.130 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.010 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 117 and name HN ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 117 and name HG# ) 0.000 0.000 3.400 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 98 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 2.660 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 114 and name HD# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 99 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 101 and name HA# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 100 and name HN ) (resid 114 and name HD# ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 101 and name HA# ) 0.000 0.000 4.710 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 113 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 113 and name HG# ) 0.000 0.000 2.870 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 115 and name HN ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 115 and name HB ) 0.000 0.000 4.040 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 115 and name HG2# ) 0.000 0.000 3.010 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 100 and name HG# ) (resid 117 and name HB# ) 0.000 0.000 4.190 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA# ) (resid 112 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA# ) (resid 112 and name HA ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 101 and name HA# ) (resid 113 and name HN ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HN ) (resid 102 and name HG1# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HA ) (resid 103 and name HG# ) 0.000 0.000 3.960 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 102 and name HB ) (resid 113 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 102 and name HG1# ) 0.000 0.000 3.280 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG2# ) (resid 111 and name HB# ) 0.000 0.000 4.810 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 103 and name HN ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 111 and name HB# ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 112 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 102 and name HG1# ) (resid 113 and name HG# ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 104 and name HD# ) 0.000 0.000 4.710 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HB# ) 0.000 0.000 3.040 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 102 and name HD1# ) (resid 111 and name HG# ) 0.000 0.000 3.570 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 103 and name HN ) (resid 103 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 103 and name HG# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 103 and name HA ) (resid 110 and name HB# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 104 and name HN ) 0.000 0.000 3.220 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 108 and name HN ) 0.000 0.000 4.230 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 108 and name HA ) 0.000 0.000 3.440 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 109 and name HN ) 0.000 0.000 4.330 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 110 and name HN ) 0.000 0.000 4.460 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 110 and name HA ) 0.000 0.000 3.600 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 110 and name HB# ) 0.000 0.000 3.200 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 103 and name HG# ) (resid 111 and name HN ) 0.000 0.000 3.750 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 104 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 104 and name HE ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 106 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 107 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.620 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HG# ) (resid 107 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HD# ) (resid 107 and name HN ) 0.000 0.000 4.910 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 104 and name HD# ) (resid 107 and name HD2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 104 and name HE ) (resid 107 and name HD2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.220 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HN ) (resid 105 and name HG# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HA ) (resid 105 and name HG# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 105 and name HG# ) (resid 106 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HN ) (resid 106 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 106 and name HB# ) (resid 107 and name HB# ) 0.000 0.000 4.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 107 and name HN ) (resid 107 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HB# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 107 and name HD2# ) (resid 109 and name HG# ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 108 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 109 and name HB# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HN ) (resid 109 and name HG# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 108 and name HB# ) (resid 109 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 109 and name HN ) (resid 109 and name HG# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 109 and name HB# ) (resid 110 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HG# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HN ) (resid 110 and name HD# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HA ) (resid 110 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HA ) (resid 110 and name HD# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HB# ) (resid 111 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG# ) (resid 110 and name HE# ) 0.000 0.000 2.770 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 110 and name HG# ) (resid 111 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 111 and name HA ) (resid 111 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 3.590 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG# ) (resid 111 and name HE# ) 0.000 0.000 3.460 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 111 and name HG# ) (resid 112 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 112 and name HN ) (resid 113 and name HG# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 112 and name HA ) (resid 113 and name HG# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 113 and name HN ) (resid 113 and name HG# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 113 and name HG# ) (resid 115 and name HB ) 0.000 0.000 3.630 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HN ) (resid 114 and name HD# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HA ) (resid 114 and name HE# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HB# ) (resid 114 and name HD# ) 0.000 0.000 2.360 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 114 and name HD# ) (resid 115 and name HN ) 0.000 0.000 5.060 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HN ) (resid 117 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HN ) (resid 117 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 117 and name HG# ) (resid 117 and name HE# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 118 and name HN ) (resid 118 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HB# ) (resid 118 and name HZ3 ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 118 and name HD1 ) (resid 123 and name HB# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HE1 ) (resid 123 and name HB# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 118 and name HZ2 ) (resid 123 and name HB# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HB# ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 120 and name HA ) (resid 121 and name HG# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 120 and name HD2# ) (resid 123 and name HB# ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 120 and name HD2# ) (resid 124 and name HD# ) 0.000 0.000 4.780 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 121 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 121 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HN ) (resid 123 and name HB# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HN ) (resid 124 and name HD# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HA ) (resid 124 and name HD# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 125 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 126 and name HN ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 126 and name HG# ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 123 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 3.380 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 124 and name HG# ) (resid 125 and name HN ) 0.000 0.000 4.080 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 124 and name HD# ) (resid 125 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 124 and name HD# ) (resid 126 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 125 and name HB# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 125 and name HN ) (resid 126 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 126 and name HN ) (resid 126 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 126 and name HB# ) (resid 126 and name HE# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 126 and name HB# ) (resid 128 and name HN ) 0.000 0.000 5.340 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 127 and name HB# ) (resid 128 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 128 and name HA# ) (resid 129 and name HN ) 0.000 0.000 3.090 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 129 and name HA ) (resid 129 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 129 and name HG# ) (resid 130 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 130 and name HB# ) (resid 132 and name HD# ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HA ) (resid 135 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 132 and name HB# ) (resid 133 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HN ) (resid 133 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 133 and name HA ) (resid 133 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 133 and name HA ) (resid 136 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 133 and name HB# ) (resid 134 and name HN ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 133 and name HG# ) (resid 134 and name HN ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HN ) (resid 134 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 134 and name HN ) (resid 134 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 134 and name HA ) (resid 138 and name HD# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 134 and name HB# ) (resid 135 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG# ) (resid 135 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG# ) (resid 138 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 134 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 135 and name HN ) (resid 135 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB# ) (resid 135 and name HE3 ) 0.000 0.000 3.670 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB# ) (resid 136 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 135 and name HB# ) (resid 136 and name HB# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HB# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 135 and name HE3 ) (resid 138 and name HD# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 135 and name HH2 ) (resid 138 and name HB# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 136 and name HN ) (resid 136 and name HB# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 136 and name HB# ) (resid 136 and name HE# ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 136 and name HB# ) (resid 137 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 136 and name HB# ) (resid 137 and name HA ) 0.000 0.000 5.220 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HN ) (resid 137 and name HD# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HA ) (resid 137 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 137 and name HD# ) 0.000 0.000 2.960 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 138 and name HN ) 0.000 0.000 3.860 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 138 and name HA ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 138 and name HD# ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 137 and name HB# ) (resid 139 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HA ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HB# ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 138 and name HD# ) 0.000 0.000 2.760 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG2 ) (resid 138 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 137 and name HG# ) (resid 139 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 137 and name HD# ) (resid 138 and name HD# ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 138 and name HN ) (resid 138 and name HD# ) 0.000 0.000 3.510 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 138 and name HA ) (resid 138 and name HD# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 138 and name HB# ) (resid 139 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 138 and name HD# ) (resid 139 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 139 and name HN ) (resid 140 and name HB# ) 0.000 0.000 4.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HN ) (resid 140 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HN ) (resid 141 and name HB# ) 0.000 0.000 4.900 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HA ) (resid 143 and name HB# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG2# ) 0.000 0.000 4.040 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 140 and name HG# ) (resid 144 and name HG1# ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HG# ) (resid 144 and name HD1# ) 0.000 0.000 3.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 140 and name HE# ) (resid 144 and name HG1# ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 140 and name HE# ) (resid 144 and name HD1# ) 0.000 0.000 3.450 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 141 and name HN ) (resid 141 and name HB# ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 141 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HA ) (resid 141 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HB# ) (resid 141 and name HE# ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HB# ) (resid 142 and name HN ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 141 and name HG# ) (resid 141 and name HD# ) 0.000 0.000 2.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 141 and name HD# ) (resid 141 and name HE# ) 0.000 0.000 2.310 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HN ) (resid 142 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HN ) (resid 142 and name HG# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HA ) (resid 142 and name HG# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HB# ) (resid 143 and name HN ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 142 and name HB# ) (resid 143 and name HA ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 142 and name HB# ) (resid 143 and name HD# ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 142 and name HG# ) (resid 143 and name HD# ) 0.000 0.000 4.790 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 144 and name HN ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 144 and name HG1# ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 144 and name HD1# ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 3 atoms have been selected out of 9142 NOE>assign (resid 143 and name HB# ) (resid 145 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 144 and name HN ) (resid 144 and name HG1# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 144 and name HG1# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HA ) (resid 147 and name HB# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 144 and name HG1# ) 0.000 0.000 3.350 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 145 and name HG# ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 144 and name HG2# ) (resid 147 and name HB# ) 0.000 0.000 3.380 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HN ) (resid 145 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HN ) (resid 145 and name HG# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HA ) (resid 145 and name HG# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 145 and name HB# ) (resid 146 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 145 and name HG# ) (resid 146 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 147 and name HB# ) (resid 148 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 148 and name HN ) (resid 148 and name HG# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 148 and name HA ) (resid 148 and name HG# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HN ) (resid 150 and name HG1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 150 and name HG1# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HA ) (resid 153 and name HB# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 150 and name HG1# ) 0.000 0.000 3.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 151 and name HG# ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 153 and name HB# ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HG# ) 0.000 0.000 3.730 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 150 and name HG2# ) (resid 154 and name HE# ) 0.000 0.000 4.100 SELRPN: 3 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 151 and name HN ) (resid 151 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HB# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 152 and name HG# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HN ) (resid 153 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 152 and name HB# ) (resid 153 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 152 and name HB# ) (resid 153 and name HB# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HN ) (resid 153 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HN ) (resid 154 and name HB# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HN ) (resid 154 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 153 and name HB# ) (resid 154 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 153 and name HB# ) (resid 154 and name HG# ) 0.000 0.000 4.750 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 154 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 154 and name HG# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HN ) (resid 154 and name HD# ) 0.000 0.000 4.160 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HA ) (resid 154 and name HG# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HA ) (resid 154 and name HD# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HB# ) (resid 155 and name HN ) 0.000 0.000 3.580 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 154 and name HG# ) (resid 154 and name HE# ) 0.000 0.000 2.710 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 154 and name HG# ) (resid 155 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 155 and name HN ) (resid 155 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 156 and name HN ) (resid 157 and name HD# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 158 and name HN ) (resid 158 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 160 and name HA ) (resid 160 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 163 and name HN ) (resid 163 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB# ) (resid 168 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 167 and name HB# ) (resid 168 and name HG# ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 167 and name HD2 ) (resid 168 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 168 and name HN ) (resid 168 and name HG# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 168 and name HG# ) (resid 169 and name HN ) 0.000 0.000 4.070 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 169 and name HN ) (resid 169 and name HD# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 169 and name HA ) (resid 169 and name HD# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 NOE>assign (resid 171 and name HA ) (resid 171 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 171 and name HB# ) (resid 172 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 171 and name HG# ) (resid 172 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 9142 SELRPN: 1 atoms have been selected out of 9142 NOE>assign (resid 172 and name HN ) (resid 172 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 NOE>assign (resid 172 and name HA ) (resid 172 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 9142 SELRPN: 2 atoms have been selected out of 9142 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/lytle/at5g39720/9valid/77/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9142 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9142 force-constant= 1 -32 12 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>#{ncs constraints for symmetric dimer} %X-PLOR-ERR: unrecognized command: #{ncs constraints for symmetric dimer} ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ X-PLOR> X-PLOR>#evaluate ($kncs=0.1) %X-PLOR-ERR: unrecognized command: #evaluate ^^^^^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($ ^ %WDSUB-ERR: symbol not found: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs= ^^^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0 ^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^^^ %X-PLOR-ERR: unrecognized command: #evaluate ($kncs=0.1) ^ X-PLOR>#ncs restraints %X-PLOR-ERR: unrecognized command: #ncs ^^^^ RESTraints> RESTraints>#initialize %RSTRAN-ERR: Unkown Restraints Option.: #initialize ^^^^^^^^^^^ X-PLOR>#group %X-PLOR-ERR: unrecognized command: #group ^^^^^^ X-PLOR>#equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6: ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:1 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:5 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:6 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:7 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78: ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:8 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 6:15 or resid 24:59 or resid 46:61 or resid 66:72 or resid 78:88) ^ X-PLOR>#equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) %X-PLOR-ERR: unrecognized command: #equi ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (r ^ %X-PLOR-ERR: unrecognized command: #equi (resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or ^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid ^^^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378: ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:3 ^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^^^ %X-PLOR-ERR: unrecognized command: #equi (resid 306:315 or resid 324:359 or resid 346:361 or resid 366:372 or resid 378:388) ^ X-PLOR>#weight = $kncs %X-PLOR-ERR: unrecognized command: #weight ^^^^^^^ %X-PLOR-ERR: unrecognized command: #weight = ^ %WDSUB-ERR: symbol not found: #weight = $kncs ^^^^^ %X-PLOR-ERR: unrecognized command: #weight = $kncs ^^^^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #end ^^^^ X-PLOR>#? %X-PLOR-ERR: unrecognized command: #? ^^ X-PLOR>#end %X-PLOR-ERR: unrecognized command: #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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 SELRPN: 6348 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 SELRPN: 2794 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 2794 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19044 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 871736 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18111.667 grad(E)=10.234 E(BOND)=2.941 E(ANGL)=4.984 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1469.746 E(ELEC)=-20805.528 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18205.430 grad(E)=9.171 E(BOND)=5.387 E(ANGL)=8.608 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1461.700 E(ELEC)=-20897.314 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18514.551 grad(E)=7.525 E(BOND)=167.582 E(ANGL)=241.122 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1407.621 E(ELEC)=-21547.066 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18810.095 grad(E)=5.658 E(BOND)=388.130 E(ANGL)=105.363 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1370.916 E(ELEC)=-21890.694 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18939.602 grad(E)=6.270 E(BOND)=804.638 E(ANGL)=21.227 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1330.456 E(ELEC)=-22312.113 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19358.538 grad(E)=5.560 E(BOND)=878.325 E(ANGL)=26.294 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1337.240 E(ELEC)=-22816.587 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19628.955 grad(E)=8.494 E(BOND)=1431.563 E(ANGL)=68.130 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1375.900 E(ELEC)=-23720.738 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20286.673 grad(E)=11.967 E(BOND)=1198.722 E(ANGL)=179.236 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1467.991 E(ELEC)=-24348.813 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20288.615 grad(E)=11.417 E(BOND)=1197.680 E(ANGL)=154.125 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1460.551 E(ELEC)=-24317.160 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21004.954 grad(E)=9.143 E(BOND)=1133.636 E(ANGL)=140.472 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1543.823 E(ELEC)=-25039.074 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21005.641 grad(E)=8.922 E(BOND)=1128.241 E(ANGL)=128.314 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1539.839 E(ELEC)=-25018.225 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21302.960 grad(E)=6.965 E(BOND)=667.268 E(ANGL)=94.670 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1520.131 E(ELEC)=-24801.218 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21315.258 grad(E)=5.796 E(BOND)=721.457 E(ANGL)=61.990 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1522.703 E(ELEC)=-24837.597 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-21452.460 grad(E)=4.677 E(BOND)=557.064 E(ANGL)=27.817 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1515.820 E(ELEC)=-24769.351 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21481.507 grad(E)=5.445 E(BOND)=473.579 E(ANGL)=37.334 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1511.736 E(ELEC)=-24720.346 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21591.461 grad(E)=6.005 E(BOND)=351.098 E(ANGL)=174.759 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1484.385 E(ELEC)=-24817.892 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21595.564 grad(E)=5.370 E(BOND)=366.631 E(ANGL)=135.676 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1488.296 E(ELEC)=-24802.357 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21766.363 grad(E)=5.031 E(BOND)=287.408 E(ANGL)=126.578 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1472.678 E(ELEC)=-24869.217 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-21917.017 grad(E)=6.796 E(BOND)=295.256 E(ANGL)=125.050 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1457.427 E(ELEC)=-25010.939 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22268.619 grad(E)=7.493 E(BOND)=539.540 E(ANGL)=81.180 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1400.441 E(ELEC)=-25505.969 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22272.092 grad(E)=7.975 E(BOND)=581.468 E(ANGL)=93.572 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1397.074 E(ELEC)=-25560.396 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 872361 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22446.778 grad(E)=6.958 E(BOND)=1146.727 E(ANGL)=87.964 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1330.743 E(ELEC)=-26228.401 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-22509.636 grad(E)=4.795 E(BOND)=896.231 E(ANGL)=32.268 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1348.549 E(ELEC)=-26002.873 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-22587.677 grad(E)=4.344 E(BOND)=792.329 E(ANGL)=31.082 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1341.978 E(ELEC)=-25969.255 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-22649.356 grad(E)=5.217 E(BOND)=662.096 E(ANGL)=45.832 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1330.529 E(ELEC)=-25904.003 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-22740.761 grad(E)=6.849 E(BOND)=539.904 E(ANGL)=131.891 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1342.672 E(ELEC)=-25971.417 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-22754.795 grad(E)=5.496 E(BOND)=563.535 E(ANGL)=80.848 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1338.236 E(ELEC)=-25953.604 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-22899.056 grad(E)=5.336 E(BOND)=510.163 E(ANGL)=97.511 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1371.055 E(ELEC)=-26093.975 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-22921.501 grad(E)=6.115 E(BOND)=519.561 E(ANGL)=124.708 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1398.537 E(ELEC)=-26180.498 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-22994.328 grad(E)=6.928 E(BOND)=473.137 E(ANGL)=86.835 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1423.843 E(ELEC)=-26194.332 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-23026.265 grad(E)=4.812 E(BOND)=481.449 E(ANGL)=51.608 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1413.803 E(ELEC)=-26189.314 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-23111.282 grad(E)=4.363 E(BOND)=500.812 E(ANGL)=43.205 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1421.536 E(ELEC)=-26293.025 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-23242.624 grad(E)=6.008 E(BOND)=711.950 E(ANGL)=79.799 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1467.157 E(ELEC)=-26717.719 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 873197 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-23308.459 grad(E)=7.949 E(BOND)=1055.272 E(ANGL)=142.591 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1575.223 E(ELEC)=-27297.735 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-23376.195 grad(E)=5.532 E(BOND)=868.315 E(ANGL)=69.783 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1520.636 E(ELEC)=-27051.118 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-23545.724 grad(E)=4.841 E(BOND)=670.276 E(ANGL)=36.398 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1561.963 E(ELEC)=-27030.551 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-23566.349 grad(E)=5.794 E(BOND)=608.617 E(ANGL)=44.759 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1584.703 E(ELEC)=-27020.618 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-23653.411 grad(E)=6.772 E(BOND)=519.448 E(ANGL)=146.330 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1631.962 E(ELEC)=-27167.341 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-23694.222 grad(E)=5.009 E(BOND)=520.819 E(ANGL)=70.482 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1613.445 E(ELEC)=-27115.158 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-23774.927 grad(E)=4.573 E(BOND)=416.066 E(ANGL)=74.059 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1570.228 E(ELEC)=-27051.469 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 9142 X-PLOR> vector do (refx=x) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 873258 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 =-23774.927 grad(E)=4.573 E(BOND)=416.066 E(ANGL)=74.059 | | E(DIHE)=1183.444 E(IMPR)=0.018 E(VDW )=1570.228 E(ELEC)=-27051.469 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=27.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23784.711 grad(E)=4.380 E(BOND)=417.333 E(ANGL)=72.929 | | E(DIHE)=1183.211 E(IMPR)=0.019 E(VDW )=1567.567 E(ELEC)=-27058.212 | | E(HARM)=0.001 E(CDIH)=5.275 E(NCS )=0.000 E(NOE )=27.166 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-23853.435 grad(E)=3.234 E(BOND)=441.573 E(ANGL)=68.339 | | E(DIHE)=1181.117 E(IMPR)=0.062 E(VDW )=1544.010 E(ELEC)=-27118.892 | | E(HARM)=0.116 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=26.134 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-23891.663 grad(E)=4.441 E(BOND)=520.005 E(ANGL)=79.772 | | E(DIHE)=1178.017 E(IMPR)=0.266 E(VDW )=1510.389 E(ELEC)=-27208.732 | | E(HARM)=0.632 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=24.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24064.860 grad(E)=3.202 E(BOND)=595.495 E(ANGL)=78.063 | | E(DIHE)=1173.293 E(IMPR)=1.877 E(VDW )=1447.292 E(ELEC)=-27388.125 | | E(HARM)=2.597 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=20.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-24148.972 grad(E)=4.629 E(BOND)=796.959 E(ANGL)=102.362 | | E(DIHE)=1167.053 E(IMPR)=6.434 E(VDW )=1372.981 E(ELEC)=-27626.617 | | E(HARM)=8.218 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=16.474 | | 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= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-24268.614 grad(E)=8.176 E(BOND)=966.997 E(ANGL)=199.807 | | E(DIHE)=1155.197 E(IMPR)=25.228 E(VDW )=1269.388 E(ELEC)=-27938.257 | | E(HARM)=30.453 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=11.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-24316.967 grad(E)=5.062 E(BOND)=842.329 E(ANGL)=152.019 | | E(DIHE)=1159.170 E(IMPR)=17.262 E(VDW )=1301.387 E(ELEC)=-27830.384 | | E(HARM)=20.763 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=12.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-24516.965 grad(E)=3.958 E(BOND)=735.980 E(ANGL)=224.724 | | E(DIHE)=1149.889 E(IMPR)=34.190 E(VDW )=1240.554 E(ELEC)=-27965.845 | | E(HARM)=42.652 E(CDIH)=10.377 E(NCS )=0.000 E(NOE )=10.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-24523.440 grad(E)=4.650 E(BOND)=735.174 E(ANGL)=247.551 | | E(DIHE)=1148.067 E(IMPR)=38.581 E(VDW )=1229.710 E(ELEC)=-27994.597 | | E(HARM)=48.558 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=10.192 | | 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= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-24671.792 grad(E)=4.525 E(BOND)=604.374 E(ANGL)=333.597 | | E(DIHE)=1140.413 E(IMPR)=57.468 E(VDW )=1174.747 E(ELEC)=-28078.622 | | E(HARM)=80.153 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=9.294 | | 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= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-24674.398 grad(E)=3.992 E(BOND)=605.269 E(ANGL)=320.696 | | E(DIHE)=1141.214 E(IMPR)=55.058 E(VDW )=1180.330 E(ELEC)=-28069.055 | | E(HARM)=75.993 E(CDIH)=6.737 E(NCS )=0.000 E(NOE )=9.360 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24779.052 grad(E)=3.611 E(BOND)=541.423 E(ANGL)=341.343 | | E(DIHE)=1138.170 E(IMPR)=64.472 E(VDW )=1148.539 E(ELEC)=-28126.570 | | E(HARM)=99.547 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=9.644 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-24779.450 grad(E)=3.393 E(BOND)=539.925 E(ANGL)=339.430 | | E(DIHE)=1138.333 E(IMPR)=63.887 E(VDW )=1150.217 E(ELEC)=-28123.274 | | E(HARM)=98.053 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.617 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-24861.066 grad(E)=3.007 E(BOND)=537.659 E(ANGL)=334.459 | | E(DIHE)=1136.652 E(IMPR)=66.524 E(VDW )=1136.707 E(ELEC)=-28202.207 | | E(HARM)=116.497 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=9.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-24861.766 grad(E)=3.290 E(BOND)=543.137 E(ANGL)=335.215 | | E(DIHE)=1136.493 E(IMPR)=66.842 E(VDW )=1135.500 E(ELEC)=-28210.259 | | E(HARM)=118.552 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=10.021 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-24967.651 grad(E)=2.962 E(BOND)=559.578 E(ANGL)=320.695 | | E(DIHE)=1135.129 E(IMPR)=67.923 E(VDW )=1131.067 E(ELEC)=-28336.308 | | E(HARM)=140.640 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=10.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 873521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-24982.896 grad(E)=4.216 E(BOND)=597.693 E(ANGL)=322.204 | | E(DIHE)=1134.510 E(IMPR)=69.037 E(VDW )=1130.049 E(ELEC)=-28405.579 | | E(HARM)=154.340 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=11.102 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-25101.271 grad(E)=3.270 E(BOND)=640.207 E(ANGL)=309.081 | | E(DIHE)=1133.792 E(IMPR)=72.533 E(VDW )=1139.192 E(ELEC)=-28612.613 | | E(HARM)=198.323 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=13.056 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25101.360 grad(E)=3.184 E(BOND)=636.825 E(ANGL)=308.765 | | E(DIHE)=1133.801 E(IMPR)=72.394 E(VDW )=1138.839 E(ELEC)=-28607.069 | | E(HARM)=197.022 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=12.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25163.223 grad(E)=3.093 E(BOND)=655.630 E(ANGL)=302.318 | | E(DIHE)=1132.759 E(IMPR)=73.694 E(VDW )=1145.824 E(ELEC)=-28714.128 | | E(HARM)=223.386 E(CDIH)=3.337 E(NCS )=0.000 E(NOE )=13.957 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25163.442 grad(E)=2.923 E(BOND)=651.651 E(ANGL)=302.143 | | E(DIHE)=1132.812 E(IMPR)=73.596 E(VDW )=1145.364 E(ELEC)=-28708.121 | | E(HARM)=221.822 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=13.895 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25233.394 grad(E)=2.565 E(BOND)=662.110 E(ANGL)=300.682 | | E(DIHE)=1130.987 E(IMPR)=75.227 E(VDW )=1147.658 E(ELEC)=-28811.705 | | E(HARM)=244.993 E(CDIH)=2.280 E(NCS )=0.000 E(NOE )=14.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-25245.871 grad(E)=3.611 E(BOND)=692.598 E(ANGL)=304.830 | | E(DIHE)=1129.880 E(IMPR)=76.550 E(VDW )=1150.065 E(ELEC)=-28877.994 | | E(HARM)=261.009 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=14.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-25338.509 grad(E)=3.212 E(BOND)=704.703 E(ANGL)=313.082 | | E(DIHE)=1127.393 E(IMPR)=81.340 E(VDW )=1156.926 E(ELEC)=-29049.496 | | E(HARM)=308.753 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=15.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-25339.801 grad(E)=3.519 E(BOND)=713.764 E(ANGL)=316.356 | | E(DIHE)=1127.087 E(IMPR)=82.089 E(VDW )=1158.251 E(ELEC)=-29072.393 | | E(HARM)=315.658 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=15.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-25412.404 grad(E)=3.748 E(BOND)=645.881 E(ANGL)=320.220 | | E(DIHE)=1125.621 E(IMPR)=84.002 E(VDW )=1174.998 E(ELEC)=-29142.609 | | E(HARM)=360.045 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=16.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-25416.107 grad(E)=3.010 E(BOND)=645.112 E(ANGL)=316.922 | | E(DIHE)=1125.864 E(IMPR)=83.560 E(VDW )=1171.642 E(ELEC)=-29129.888 | | E(HARM)=351.542 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=16.279 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-25485.843 grad(E)=2.241 E(BOND)=594.473 E(ANGL)=340.909 | | E(DIHE)=1122.900 E(IMPR)=84.649 E(VDW )=1181.047 E(ELEC)=-29215.935 | | E(HARM)=386.720 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=16.536 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25490.243 grad(E)=2.798 E(BOND)=591.217 E(ANGL)=351.612 | | E(DIHE)=1121.983 E(IMPR)=85.162 E(VDW )=1184.674 E(ELEC)=-29243.724 | | E(HARM)=398.866 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=16.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-25558.517 grad(E)=2.782 E(BOND)=549.962 E(ANGL)=357.717 | | E(DIHE)=1119.935 E(IMPR)=83.894 E(VDW )=1201.648 E(ELEC)=-29324.498 | | E(HARM)=433.201 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=16.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 874132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25558.850 grad(E)=2.984 E(BOND)=550.546 E(ANGL)=358.806 | | E(DIHE)=1119.790 E(IMPR)=83.839 E(VDW )=1203.044 E(ELEC)=-29330.568 | | E(HARM)=435.958 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=16.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-25638.221 grad(E)=2.732 E(BOND)=555.599 E(ANGL)=350.233 | | E(DIHE)=1118.035 E(IMPR)=82.597 E(VDW )=1221.768 E(ELEC)=-29460.469 | | E(HARM)=473.846 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=17.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25640.085 grad(E)=3.183 E(BOND)=565.322 E(ANGL)=350.760 | | E(DIHE)=1117.754 E(IMPR)=82.504 E(VDW )=1225.523 E(ELEC)=-29483.794 | | E(HARM)=481.218 E(CDIH)=3.452 E(NCS )=0.000 E(NOE )=17.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25722.658 grad(E)=2.871 E(BOND)=622.061 E(ANGL)=349.486 | | E(DIHE)=1114.813 E(IMPR)=82.016 E(VDW )=1248.983 E(ELEC)=-29693.125 | | E(HARM)=530.275 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=18.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25722.668 grad(E)=2.902 E(BOND)=623.286 E(ANGL)=349.632 | | E(DIHE)=1114.784 E(IMPR)=82.020 E(VDW )=1249.268 E(ELEC)=-29695.383 | | E(HARM)=530.847 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=18.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-25778.992 grad(E)=3.175 E(BOND)=667.530 E(ANGL)=336.274 | | E(DIHE)=1113.812 E(IMPR)=81.427 E(VDW )=1277.778 E(ELEC)=-29845.162 | | E(HARM)=566.135 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=19.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-25780.931 grad(E)=2.652 E(BOND)=652.659 E(ANGL)=336.661 | | E(DIHE)=1113.943 E(IMPR)=81.443 E(VDW )=1273.082 E(ELEC)=-29821.936 | | E(HARM)=560.325 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=19.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-25837.832 grad(E)=2.228 E(BOND)=663.808 E(ANGL)=326.580 | | E(DIHE)=1113.104 E(IMPR)=81.414 E(VDW )=1294.331 E(ELEC)=-29925.721 | | E(HARM)=586.172 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=20.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25839.868 grad(E)=2.653 E(BOND)=674.741 E(ANGL)=325.883 | | E(DIHE)=1112.932 E(IMPR)=81.492 E(VDW )=1299.535 E(ELEC)=-29949.639 | | E(HARM)=592.518 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=20.521 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-26432.385 grad(E)=2.711 E(BOND)=674.741 E(ANGL)=325.883 | | E(DIHE)=1112.932 E(IMPR)=81.492 E(VDW )=1299.535 E(ELEC)=-29949.639 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=20.521 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-26441.589 grad(E)=2.301 E(BOND)=666.198 E(ANGL)=325.316 | | E(DIHE)=1112.741 E(IMPR)=81.464 E(VDW )=1299.071 E(ELEC)=-29948.813 | | E(HARM)=0.003 E(CDIH)=2.003 E(NCS )=0.000 E(NOE )=20.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-26463.758 grad(E)=1.972 E(BOND)=644.374 E(ANGL)=324.819 | | E(DIHE)=1111.743 E(IMPR)=81.341 E(VDW )=1296.715 E(ELEC)=-29944.454 | | E(HARM)=0.134 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=19.951 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-26489.542 grad(E)=1.494 E(BOND)=618.979 E(ANGL)=322.680 | | E(DIHE)=1111.181 E(IMPR)=81.646 E(VDW )=1295.513 E(ELEC)=-29940.869 | | E(HARM)=0.317 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=19.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-26500.748 grad(E)=2.300 E(BOND)=603.397 E(ANGL)=323.628 | | E(DIHE)=1110.507 E(IMPR)=82.122 E(VDW )=1294.245 E(ELEC)=-29936.441 | | E(HARM)=0.780 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=18.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-26545.226 grad(E)=2.081 E(BOND)=564.319 E(ANGL)=327.881 | | E(DIHE)=1109.626 E(IMPR)=83.692 E(VDW )=1294.727 E(ELEC)=-29948.377 | | E(HARM)=2.369 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=17.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-26547.027 grad(E)=2.529 E(BOND)=560.855 E(ANGL)=331.165 | | E(DIHE)=1109.423 E(IMPR)=84.163 E(VDW )=1295.022 E(ELEC)=-29951.297 | | E(HARM)=2.942 E(CDIH)=3.290 E(NCS )=0.000 E(NOE )=17.410 | | 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= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-26598.539 grad(E)=2.149 E(BOND)=548.073 E(ANGL)=349.486 | | E(DIHE)=1107.057 E(IMPR)=87.143 E(VDW )=1295.885 E(ELEC)=-30013.599 | | E(HARM)=7.027 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=16.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-26599.200 grad(E)=2.396 E(BOND)=550.309 E(ANGL)=353.257 | | E(DIHE)=1106.766 E(IMPR)=87.586 E(VDW )=1296.149 E(ELEC)=-30021.500 | | E(HARM)=7.708 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=15.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-26645.393 grad(E)=2.506 E(BOND)=587.831 E(ANGL)=364.163 | | E(DIHE)=1105.017 E(IMPR)=91.543 E(VDW )=1302.774 E(ELEC)=-30129.982 | | E(HARM)=14.123 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=15.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-26645.400 grad(E)=2.477 E(BOND)=586.980 E(ANGL)=363.947 | | E(DIHE)=1105.036 E(IMPR)=91.492 E(VDW )=1302.683 E(ELEC)=-30128.711 | | E(HARM)=14.034 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=15.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-26694.887 grad(E)=2.188 E(BOND)=645.262 E(ANGL)=362.866 | | E(DIHE)=1104.458 E(IMPR)=94.766 E(VDW )=1317.562 E(ELEC)=-30258.699 | | E(HARM)=22.469 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=14.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-26695.169 grad(E)=2.353 E(BOND)=652.785 E(ANGL)=363.353 | | E(DIHE)=1104.415 E(IMPR)=95.058 E(VDW )=1318.870 E(ELEC)=-30269.291 | | E(HARM)=23.274 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=14.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-26738.841 grad(E)=2.356 E(BOND)=706.425 E(ANGL)=366.144 | | E(DIHE)=1102.475 E(IMPR)=97.429 E(VDW )=1333.564 E(ELEC)=-30394.260 | | E(HARM)=34.102 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=13.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-26738.883 grad(E)=2.284 E(BOND)=703.795 E(ANGL)=365.823 | | E(DIHE)=1102.532 E(IMPR)=97.350 E(VDW )=1333.091 E(ELEC)=-30390.489 | | E(HARM)=33.732 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=13.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 874878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-26788.918 grad(E)=2.148 E(BOND)=696.666 E(ANGL)=362.875 | | E(DIHE)=1101.581 E(IMPR)=98.364 E(VDW )=1347.642 E(ELEC)=-30456.410 | | E(HARM)=45.369 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=12.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26791.492 grad(E)=2.685 E(BOND)=702.568 E(ANGL)=364.713 | | E(DIHE)=1101.328 E(IMPR)=98.726 E(VDW )=1352.122 E(ELEC)=-30475.333 | | E(HARM)=49.176 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=12.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-26843.098 grad(E)=2.442 E(BOND)=660.515 E(ANGL)=370.783 | | E(DIHE)=1100.918 E(IMPR)=99.398 E(VDW )=1374.223 E(ELEC)=-30533.808 | | E(HARM)=68.123 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=12.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-26843.130 grad(E)=2.383 E(BOND)=660.616 E(ANGL)=370.383 | | E(DIHE)=1100.925 E(IMPR)=99.373 E(VDW )=1373.652 E(ELEC)=-30532.381 | | E(HARM)=67.613 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=12.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-26890.982 grad(E)=2.087 E(BOND)=622.189 E(ANGL)=380.215 | | E(DIHE)=1099.723 E(IMPR)=99.717 E(VDW )=1386.652 E(ELEC)=-30579.064 | | E(HARM)=84.145 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=11.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-26892.576 grad(E)=2.485 E(BOND)=620.555 E(ANGL)=383.735 | | E(DIHE)=1099.479 E(IMPR)=99.860 E(VDW )=1389.745 E(ELEC)=-30589.431 | | E(HARM)=88.136 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=11.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-26953.692 grad(E)=2.428 E(BOND)=584.178 E(ANGL)=373.057 | | E(DIHE)=1097.941 E(IMPR)=99.134 E(VDW )=1409.214 E(ELEC)=-30641.715 | | E(HARM)=110.679 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=11.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26957.181 grad(E)=3.067 E(BOND)=583.604 E(ANGL)=372.744 | | E(DIHE)=1097.497 E(IMPR)=99.075 E(VDW )=1415.616 E(ELEC)=-30657.866 | | E(HARM)=118.321 E(CDIH)=2.732 E(NCS )=0.000 E(NOE )=11.094 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-27030.320 grad(E)=2.598 E(BOND)=578.444 E(ANGL)=362.391 | | E(DIHE)=1096.136 E(IMPR)=98.694 E(VDW )=1443.901 E(ELEC)=-30778.262 | | E(HARM)=153.830 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=11.225 | | 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= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-27031.605 grad(E)=2.940 E(BOND)=584.291 E(ANGL)=362.730 | | E(DIHE)=1095.948 E(IMPR)=98.756 E(VDW )=1448.531 E(ELEC)=-30796.720 | | E(HARM)=159.830 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=11.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-27095.479 grad(E)=2.784 E(BOND)=632.579 E(ANGL)=357.819 | | E(DIHE)=1093.606 E(IMPR)=99.088 E(VDW )=1474.618 E(ELEC)=-30970.577 | | E(HARM)=202.177 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=11.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-27095.669 grad(E)=2.642 E(BOND)=627.555 E(ANGL)=357.426 | | E(DIHE)=1093.723 E(IMPR)=99.041 E(VDW )=1473.169 E(ELEC)=-30961.521 | | E(HARM)=199.803 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=11.524 | | 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= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-27137.417 grad(E)=2.712 E(BOND)=683.559 E(ANGL)=341.434 | | E(DIHE)=1092.165 E(IMPR)=98.256 E(VDW )=1491.987 E(ELEC)=-31091.515 | | E(HARM)=231.973 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=11.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-27138.751 grad(E)=2.301 E(BOND)=669.624 E(ANGL)=342.444 | | E(DIHE)=1092.393 E(IMPR)=98.328 E(VDW )=1489.002 E(ELEC)=-31072.011 | | E(HARM)=226.914 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=11.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-27175.820 grad(E)=1.905 E(BOND)=700.439 E(ANGL)=334.349 | | E(DIHE)=1091.629 E(IMPR)=97.098 E(VDW )=1495.161 E(ELEC)=-31154.325 | | E(HARM)=245.289 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=12.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-27177.049 grad(E)=2.213 E(BOND)=712.091 E(ANGL)=333.687 | | E(DIHE)=1091.471 E(IMPR)=96.890 E(VDW )=1496.679 E(ELEC)=-31172.244 | | E(HARM)=249.479 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=12.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-27213.427 grad(E)=2.217 E(BOND)=722.228 E(ANGL)=330.269 | | E(DIHE)=1089.868 E(IMPR)=95.613 E(VDW )=1497.819 E(ELEC)=-31233.095 | | E(HARM)=267.768 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=12.789 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-27213.576 grad(E)=2.346 E(BOND)=724.681 E(ANGL)=330.399 | | E(DIHE)=1089.762 E(IMPR)=95.550 E(VDW )=1497.969 E(ELEC)=-31237.266 | | E(HARM)=269.085 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=12.823 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 876392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-27254.189 grad(E)=2.242 E(BOND)=693.877 E(ANGL)=324.010 | | E(DIHE)=1088.601 E(IMPR)=94.783 E(VDW )=1501.698 E(ELEC)=-31262.444 | | E(HARM)=287.809 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=13.300 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-27254.701 grad(E)=2.463 E(BOND)=693.086 E(ANGL)=324.224 | | E(DIHE)=1088.465 E(IMPR)=94.752 E(VDW )=1502.334 E(ELEC)=-31265.641 | | E(HARM)=290.319 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=13.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-27292.228 grad(E)=2.272 E(BOND)=647.187 E(ANGL)=326.422 | | E(DIHE)=1087.747 E(IMPR)=95.746 E(VDW )=1510.667 E(ELEC)=-31290.387 | | E(HARM)=311.527 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=14.160 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-27292.523 grad(E)=2.118 E(BOND)=648.628 E(ANGL)=325.531 | | E(DIHE)=1087.799 E(IMPR)=95.626 E(VDW )=1509.872 E(ELEC)=-31288.359 | | E(HARM)=309.693 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=14.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-27319.587 grad(E)=2.315 E(BOND)=623.845 E(ANGL)=330.968 | | E(DIHE)=1086.279 E(IMPR)=97.177 E(VDW )=1511.826 E(ELEC)=-31310.096 | | E(HARM)=323.125 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=14.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-27320.372 grad(E)=1.961 E(BOND)=623.573 E(ANGL)=329.625 | | E(DIHE)=1086.492 E(IMPR)=96.932 E(VDW )=1511.472 E(ELEC)=-31306.953 | | E(HARM)=321.112 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=14.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-27351.339 grad(E)=1.621 E(BOND)=611.548 E(ANGL)=333.200 | | E(DIHE)=1085.374 E(IMPR)=99.243 E(VDW )=1511.873 E(ELEC)=-31341.569 | | E(HARM)=332.567 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=14.158 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99640 -6.49276 -11.15763 velocity [A/ps] : 0.00217 0.01463 0.00656 ang. mom. [amu A/ps] : -59962.57700-171102.42583 22180.79427 kin. ener. [Kcal/mol] : 0.14303 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99640 -6.49276 -11.15763 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)=-24966.813 E(kin)=2717.093 temperature=99.709 | | Etotal =-27683.906 grad(E)=1.712 E(BOND)=611.548 E(ANGL)=333.200 | | E(DIHE)=1085.374 E(IMPR)=99.243 E(VDW )=1511.873 E(ELEC)=-31341.569 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=14.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22475.840 E(kin)=2408.967 temperature=88.401 | | Etotal =-24884.807 grad(E)=16.203 E(BOND)=1431.775 E(ANGL)=935.721 | | E(DIHE)=1081.987 E(IMPR)=143.852 E(VDW )=1446.978 E(ELEC)=-30853.372 | | E(HARM)=901.158 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=21.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23414.899 E(kin)=2323.193 temperature=85.254 | | Etotal =-25738.092 grad(E)=13.306 E(BOND)=1162.623 E(ANGL)=760.967 | | E(DIHE)=1079.616 E(IMPR)=125.494 E(VDW )=1571.523 E(ELEC)=-31154.220 | | E(HARM)=691.208 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=19.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=793.358 E(kin)=276.612 temperature=10.151 | | Etotal =651.343 grad(E)=2.341 E(BOND)=159.676 E(ANGL)=139.523 | | E(DIHE)=2.620 E(IMPR)=11.971 E(VDW )=71.086 E(ELEC)=196.008 | | E(HARM)=307.071 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=1.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 878112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22824.171 E(kin)=2737.393 temperature=100.453 | | Etotal =-25561.564 grad(E)=15.414 E(BOND)=1228.699 E(ANGL)=901.741 | | E(DIHE)=1078.930 E(IMPR)=152.918 E(VDW )=1663.897 E(ELEC)=-31439.350 | | E(HARM)=825.024 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=16.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22602.682 E(kin)=2794.885 temperature=102.563 | | Etotal =-25397.568 grad(E)=14.494 E(BOND)=1243.590 E(ANGL)=861.868 | | E(DIHE)=1078.518 E(IMPR)=155.534 E(VDW )=1552.878 E(ELEC)=-31226.756 | | E(HARM)=912.610 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=18.463 | | 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)=118.648 E(kin)=195.564 temperature=7.177 | | Etotal =228.126 grad(E)=1.634 E(BOND)=145.671 E(ANGL)=99.032 | | E(DIHE)=2.130 E(IMPR)=6.074 E(VDW )=75.798 E(ELEC)=181.981 | | E(HARM)=55.826 E(CDIH)=1.449 E(NCS )=0.000 E(NOE )=1.477 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23008.791 E(kin)=2559.039 temperature=93.908 | | Etotal =-25567.830 grad(E)=13.900 E(BOND)=1203.107 E(ANGL)=811.417 | | E(DIHE)=1079.067 E(IMPR)=140.514 E(VDW )=1562.201 E(ELEC)=-31190.488 | | E(HARM)=801.909 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=18.961 | | 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 100 steps ----------------------- | E(kin)+E(total)=697.618 E(kin)=336.159 temperature=12.336 | | Etotal =516.850 grad(E)=2.104 E(BOND)=158.105 E(ANGL)=131.081 | | E(DIHE)=2.450 E(IMPR)=17.768 E(VDW )=74.068 E(ELEC)=192.571 | | E(HARM)=246.899 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=1.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22867.504 E(kin)=2874.958 temperature=105.502 | | Etotal =-25742.462 grad(E)=13.113 E(BOND)=1175.246 E(ANGL)=740.933 | | E(DIHE)=1095.758 E(IMPR)=141.417 E(VDW )=1510.206 E(ELEC)=-31249.116 | | E(HARM)=817.177 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=20.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22847.059 E(kin)=2736.258 temperature=100.412 | | Etotal =-25583.317 grad(E)=14.079 E(BOND)=1213.890 E(ANGL)=826.894 | | E(DIHE)=1088.594 E(IMPR)=146.148 E(VDW )=1602.133 E(ELEC)=-31295.593 | | E(HARM)=808.720 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=19.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.728 E(kin)=161.470 temperature=5.925 | | Etotal =155.846 grad(E)=1.332 E(BOND)=136.861 E(ANGL)=70.333 | | E(DIHE)=5.445 E(IMPR)=6.874 E(VDW )=44.719 E(ELEC)=72.789 | | E(HARM)=9.666 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=2.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22954.880 E(kin)=2618.112 temperature=96.076 | | Etotal =-25572.992 grad(E)=13.959 E(BOND)=1206.701 E(ANGL)=816.576 | | E(DIHE)=1082.243 E(IMPR)=142.392 E(VDW )=1575.512 E(ELEC)=-31225.523 | | E(HARM)=804.179 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=19.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=574.890 E(kin)=301.671 temperature=11.070 | | Etotal =431.554 grad(E)=1.884 E(BOND)=151.441 E(ANGL)=114.704 | | E(DIHE)=5.835 E(IMPR)=15.273 E(VDW )=68.399 E(ELEC)=170.127 | | E(HARM)=201.695 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=1.820 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 877408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22991.267 E(kin)=2604.961 temperature=95.594 | | Etotal =-25596.228 grad(E)=14.440 E(BOND)=1203.652 E(ANGL)=837.346 | | E(DIHE)=1099.211 E(IMPR)=140.543 E(VDW )=1561.246 E(ELEC)=-31283.076 | | E(HARM)=820.507 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=16.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22960.561 E(kin)=2742.196 temperature=100.630 | | Etotal =-25702.758 grad(E)=13.978 E(BOND)=1176.899 E(ANGL)=804.314 | | E(DIHE)=1098.887 E(IMPR)=141.315 E(VDW )=1546.210 E(ELEC)=-31317.514 | | E(HARM)=822.616 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=18.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.754 E(kin)=113.537 temperature=4.166 | | Etotal =104.791 grad(E)=0.733 E(BOND)=107.813 E(ANGL)=43.785 | | E(DIHE)=1.755 E(IMPR)=2.101 E(VDW )=26.800 E(ELEC)=75.643 | | E(HARM)=7.254 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=1.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22956.301 E(kin)=2649.133 temperature=97.215 | | Etotal =-25605.434 grad(E)=13.964 E(BOND)=1199.251 E(ANGL)=813.511 | | E(DIHE)=1086.404 E(IMPR)=142.123 E(VDW )=1568.186 E(ELEC)=-31248.521 | | E(HARM)=808.788 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=19.134 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=498.113 E(kin)=272.697 temperature=10.007 | | Etotal =381.552 grad(E)=1.672 E(BOND)=142.384 E(ANGL)=101.859 | | E(DIHE)=8.846 E(IMPR)=13.277 E(VDW )=62.043 E(ELEC)=157.241 | | E(HARM)=174.893 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=1.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99522 -6.48896 -11.15642 velocity [A/ps] : -0.01234 -0.01540 -0.01489 ang. mom. [amu A/ps] : -16031.58200-153352.65794-259156.04592 kin. ener. [Kcal/mol] : 0.33384 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99522 -6.48896 -11.15642 velocity [A/ps] : -0.00647 0.00142 0.00790 ang. mom. [amu A/ps] :-200251.38609-114008.24897 46092.11840 kin. ener. [Kcal/mol] : 0.05799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99522 -6.48896 -11.15642 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)=-20957.665 E(kin)=5459.069 temperature=200.330 | | Etotal =-26416.734 grad(E)=14.165 E(BOND)=1203.652 E(ANGL)=837.346 | | E(DIHE)=1099.211 E(IMPR)=140.543 E(VDW )=1561.246 E(ELEC)=-31283.076 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=16.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17335.344 E(kin)=5131.496 temperature=188.309 | | Etotal =-22466.839 grad(E)=23.404 E(BOND)=2413.108 E(ANGL)=1486.547 | | E(DIHE)=1098.717 E(IMPR)=176.238 E(VDW )=1468.337 E(ELEC)=-30773.644 | | E(HARM)=1628.884 E(CDIH)=11.051 E(NCS )=0.000 E(NOE )=23.923 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18746.297 E(kin)=4859.024 temperature=178.311 | | Etotal =-23605.320 grad(E)=21.097 E(BOND)=1968.742 E(ANGL)=1317.955 | | E(DIHE)=1100.073 E(IMPR)=159.265 E(VDW )=1631.348 E(ELEC)=-31097.838 | | E(HARM)=1282.453 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=23.751 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1179.594 E(kin)=352.688 temperature=12.943 | | Etotal =984.057 grad(E)=1.919 E(BOND)=208.235 E(ANGL)=159.053 | | E(DIHE)=1.483 E(IMPR)=11.213 E(VDW )=96.769 E(ELEC)=256.437 | | E(HARM)=560.884 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.552 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17489.434 E(kin)=5474.296 temperature=200.889 | | Etotal =-22963.730 grad(E)=23.414 E(BOND)=2153.117 E(ANGL)=1541.071 | | E(DIHE)=1080.869 E(IMPR)=171.612 E(VDW )=1766.214 E(ELEC)=-31198.434 | | E(HARM)=1483.302 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=25.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17385.896 E(kin)=5487.100 temperature=201.359 | | Etotal =-22872.995 grad(E)=22.575 E(BOND)=2157.315 E(ANGL)=1457.004 | | E(DIHE)=1087.359 E(IMPR)=177.319 E(VDW )=1581.768 E(ELEC)=-30914.333 | | E(HARM)=1544.477 E(CDIH)=9.544 E(NCS )=0.000 E(NOE )=26.551 | | 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)=55.341 E(kin)=195.119 temperature=7.160 | | Etotal =196.575 grad(E)=1.080 E(BOND)=171.011 E(ANGL)=105.671 | | E(DIHE)=6.065 E(IMPR)=3.792 E(VDW )=87.995 E(ELEC)=156.844 | | E(HARM)=28.641 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=2.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18066.096 E(kin)=5173.062 temperature=189.835 | | Etotal =-23239.158 grad(E)=21.836 E(BOND)=2063.028 E(ANGL)=1387.479 | | E(DIHE)=1093.716 E(IMPR)=168.292 E(VDW )=1606.558 E(ELEC)=-31006.086 | | E(HARM)=1413.465 E(CDIH)=9.238 E(NCS )=0.000 E(NOE )=25.151 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1076.998 E(kin)=424.087 temperature=15.563 | | Etotal =798.486 grad(E)=1.724 E(BOND)=212.587 E(ANGL)=151.874 | | E(DIHE)=7.739 E(IMPR)=12.310 E(VDW )=95.751 E(ELEC)=231.514 | | E(HARM)=418.174 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=2.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 878168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17448.765 E(kin)=5490.816 temperature=201.495 | | Etotal =-22939.582 grad(E)=22.241 E(BOND)=2047.809 E(ANGL)=1400.634 | | E(DIHE)=1080.579 E(IMPR)=166.817 E(VDW )=1589.969 E(ELEC)=-30768.668 | | E(HARM)=1505.420 E(CDIH)=9.679 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17496.711 E(kin)=5442.644 temperature=199.727 | | Etotal =-22939.355 grad(E)=22.409 E(BOND)=2122.769 E(ANGL)=1446.557 | | E(DIHE)=1079.204 E(IMPR)=165.941 E(VDW )=1680.601 E(ELEC)=-30925.113 | | E(HARM)=1452.631 E(CDIH)=9.733 E(NCS )=0.000 E(NOE )=28.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.094 E(kin)=164.684 temperature=6.043 | | Etotal =162.595 grad(E)=0.977 E(BOND)=143.101 E(ANGL)=83.089 | | E(DIHE)=1.395 E(IMPR)=2.426 E(VDW )=64.958 E(ELEC)=118.758 | | E(HARM)=26.898 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17876.301 E(kin)=5262.922 temperature=193.132 | | Etotal =-23139.223 grad(E)=22.027 E(BOND)=2082.942 E(ANGL)=1407.172 | | E(DIHE)=1088.879 E(IMPR)=167.508 E(VDW )=1631.239 E(ELEC)=-30979.095 | | E(HARM)=1426.521 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=26.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=919.570 E(kin)=380.907 temperature=13.978 | | Etotal =673.676 grad(E)=1.540 E(BOND)=194.288 E(ANGL)=135.846 | | E(DIHE)=9.348 E(IMPR)=10.208 E(VDW )=93.472 E(ELEC)=204.672 | | E(HARM)=342.289 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 878209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17582.187 E(kin)=5545.043 temperature=203.485 | | Etotal =-23127.230 grad(E)=21.734 E(BOND)=2025.924 E(ANGL)=1335.970 | | E(DIHE)=1084.040 E(IMPR)=159.423 E(VDW )=1628.674 E(ELEC)=-30799.709 | | E(HARM)=1400.650 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=25.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17499.675 E(kin)=5474.559 temperature=200.899 | | Etotal =-22974.233 grad(E)=22.405 E(BOND)=2104.431 E(ANGL)=1425.869 | | E(DIHE)=1077.646 E(IMPR)=167.872 E(VDW )=1593.082 E(ELEC)=-30857.076 | | E(HARM)=1478.768 E(CDIH)=9.404 E(NCS )=0.000 E(NOE )=25.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.019 E(kin)=112.539 temperature=4.130 | | Etotal =116.720 grad(E)=0.592 E(BOND)=135.519 E(ANGL)=62.336 | | E(DIHE)=2.483 E(IMPR)=4.725 E(VDW )=21.116 E(ELEC)=92.819 | | E(HARM)=53.589 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=1.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17782.145 E(kin)=5315.831 temperature=195.074 | | Etotal =-23097.976 grad(E)=22.122 E(BOND)=2088.314 E(ANGL)=1411.846 | | E(DIHE)=1086.071 E(IMPR)=167.599 E(VDW )=1621.700 E(ELEC)=-30948.590 | | E(HARM)=1439.582 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=26.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=813.109 E(kin)=346.961 temperature=12.732 | | Etotal =590.668 grad(E)=1.376 E(BOND)=181.628 E(ANGL)=121.973 | | E(DIHE)=9.526 E(IMPR)=9.152 E(VDW )=83.290 E(ELEC)=190.692 | | E(HARM)=298.498 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=2.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99612 -6.48775 -11.15579 velocity [A/ps] : 0.01391 -0.00590 0.02533 ang. mom. [amu A/ps] : -58762.07392 197930.55994 467281.07556 kin. ener. [Kcal/mol] : 0.47509 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99612 -6.48775 -11.15579 velocity [A/ps] : 0.00106 -0.03363 -0.01334 ang. mom. [amu A/ps] : 40174.04597-156777.36895-636527.43007 kin. ener. [Kcal/mol] : 0.71564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99612 -6.48775 -11.15579 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)=-16266.029 E(kin)=8261.850 temperature=303.183 | | Etotal =-24527.879 grad(E)=21.331 E(BOND)=2025.924 E(ANGL)=1335.970 | | E(DIHE)=1084.040 E(IMPR)=159.423 E(VDW )=1628.674 E(ELEC)=-30799.709 | | E(HARM)=0.000 E(CDIH)=11.925 E(NCS )=0.000 E(NOE )=25.873 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11816.804 E(kin)=7746.532 temperature=284.273 | | Etotal =-19563.336 grad(E)=29.451 E(BOND)=3328.539 E(ANGL)=2157.567 | | E(DIHE)=1099.034 E(IMPR)=196.707 E(VDW )=1444.907 E(ELEC)=-30093.458 | | E(HARM)=2259.987 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=34.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13657.720 E(kin)=7442.333 temperature=273.110 | | Etotal =-21100.053 grad(E)=27.125 E(BOND)=2855.330 E(ANGL)=1897.850 | | E(DIHE)=1088.393 E(IMPR)=178.284 E(VDW )=1628.695 E(ELEC)=-30548.847 | | E(HARM)=1758.448 E(CDIH)=12.147 E(NCS )=0.000 E(NOE )=29.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1458.783 E(kin)=382.026 temperature=14.019 | | Etotal =1267.216 grad(E)=1.713 E(BOND)=237.077 E(ANGL)=186.371 | | E(DIHE)=5.260 E(IMPR)=12.036 E(VDW )=137.524 E(ELEC)=333.592 | | E(HARM)=760.200 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=3.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 879181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11916.302 E(kin)=8163.717 temperature=299.582 | | Etotal =-20080.019 grad(E)=29.586 E(BOND)=3157.439 E(ANGL)=2248.358 | | E(DIHE)=1093.233 E(IMPR)=194.757 E(VDW )=1771.011 E(ELEC)=-30635.129 | | E(HARM)=2041.433 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=31.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11829.674 E(kin)=8205.285 temperature=301.108 | | Etotal =-20034.959 grad(E)=28.761 E(BOND)=3120.868 E(ANGL)=2100.945 | | E(DIHE)=1092.194 E(IMPR)=192.625 E(VDW )=1625.263 E(ELEC)=-30315.171 | | E(HARM)=2099.985 E(CDIH)=13.937 E(NCS )=0.000 E(NOE )=34.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.944 E(kin)=196.800 temperature=7.222 | | Etotal =200.569 grad(E)=0.966 E(BOND)=157.952 E(ANGL)=128.025 | | E(DIHE)=3.686 E(IMPR)=5.338 E(VDW )=94.116 E(ELEC)=161.002 | | E(HARM)=35.623 E(CDIH)=3.109 E(NCS )=0.000 E(NOE )=2.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12743.697 E(kin)=7823.809 temperature=287.109 | | Etotal =-20567.506 grad(E)=27.943 E(BOND)=2988.099 E(ANGL)=1999.397 | | E(DIHE)=1090.293 E(IMPR)=185.454 E(VDW )=1626.979 E(ELEC)=-30432.009 | | E(HARM)=1929.217 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=32.022 | | 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 100 steps ----------------------- | E(kin)+E(total)=1378.797 E(kin)=487.710 temperature=17.897 | | Etotal =1051.969 grad(E)=1.613 E(BOND)=241.257 E(ANGL)=189.405 | | E(DIHE)=4.923 E(IMPR)=11.752 E(VDW )=117.848 E(ELEC)=286.799 | | E(HARM)=564.578 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 879660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11858.272 E(kin)=8160.607 temperature=299.468 | | Etotal =-20018.879 grad(E)=28.517 E(BOND)=3074.451 E(ANGL)=2077.210 | | E(DIHE)=1093.558 E(IMPR)=200.946 E(VDW )=1602.071 E(ELEC)=-30226.834 | | E(HARM)=2104.985 E(CDIH)=18.569 E(NCS )=0.000 E(NOE )=36.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11942.264 E(kin)=8162.817 temperature=299.549 | | Etotal =-20105.081 grad(E)=28.586 E(BOND)=3082.743 E(ANGL)=2086.564 | | E(DIHE)=1090.515 E(IMPR)=192.182 E(VDW )=1670.456 E(ELEC)=-30299.145 | | E(HARM)=2026.811 E(CDIH)=12.917 E(NCS )=0.000 E(NOE )=31.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.852 E(kin)=166.294 temperature=6.102 | | Etotal =172.068 grad(E)=0.801 E(BOND)=131.086 E(ANGL)=98.071 | | E(DIHE)=3.313 E(IMPR)=4.280 E(VDW )=49.141 E(ELEC)=112.558 | | E(HARM)=28.602 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12476.553 E(kin)=7936.812 temperature=291.255 | | Etotal =-20413.365 grad(E)=28.157 E(BOND)=3019.647 E(ANGL)=2028.453 | | E(DIHE)=1090.367 E(IMPR)=187.697 E(VDW )=1641.471 E(ELEC)=-30387.721 | | E(HARM)=1961.748 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=31.973 | | 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 150 steps ----------------------- | E(kin)+E(total)=1187.793 E(kin)=439.694 temperature=16.135 | | Etotal =891.710 grad(E)=1.429 E(BOND)=215.689 E(ANGL)=169.737 | | E(DIHE)=4.453 E(IMPR)=10.403 E(VDW )=102.391 E(ELEC)=250.962 | | E(HARM)=463.560 E(CDIH)=3.379 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 | ------------------------------------------------------------------------------- NBONDS: found 878412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12119.501 E(kin)=8496.239 temperature=311.785 | | Etotal =-20615.740 grad(E)=27.367 E(BOND)=2900.386 E(ANGL)=1937.869 | | E(DIHE)=1112.519 E(IMPR)=183.387 E(VDW )=1696.318 E(ELEC)=-30387.404 | | E(HARM)=1894.294 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11912.209 E(kin)=8227.487 temperature=301.922 | | Etotal =-20139.696 grad(E)=28.582 E(BOND)=3068.538 E(ANGL)=2088.841 | | E(DIHE)=1102.861 E(IMPR)=190.598 E(VDW )=1583.214 E(ELEC)=-30304.408 | | E(HARM)=2080.585 E(CDIH)=14.522 E(NCS )=0.000 E(NOE )=35.552 | | 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)=72.471 E(kin)=145.238 temperature=5.330 | | Etotal =183.111 grad(E)=0.703 E(BOND)=138.891 E(ANGL)=82.265 | | E(DIHE)=5.954 E(IMPR)=4.044 E(VDW )=64.562 E(ELEC)=115.762 | | E(HARM)=93.751 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=4.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12335.467 E(kin)=8009.481 temperature=293.922 | | Etotal =-20344.947 grad(E)=28.264 E(BOND)=3031.870 E(ANGL)=2043.550 | | E(DIHE)=1093.490 E(IMPR)=188.422 E(VDW )=1626.907 E(ELEC)=-30366.893 | | E(HARM)=1991.457 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=32.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1057.907 E(kin)=407.571 temperature=14.957 | | Etotal =786.629 grad(E)=1.299 E(BOND)=200.405 E(ANGL)=154.866 | | E(DIHE)=7.280 E(IMPR)=9.319 E(VDW )=97.680 E(ELEC)=227.789 | | E(HARM)=407.445 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=4.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99409 -6.48933 -11.15723 velocity [A/ps] : -0.00687 0.00242 -0.02411 ang. mom. [amu A/ps] : 108013.34298 364626.67719 825434.75570 kin. ener. [Kcal/mol] : 0.34640 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99409 -6.48933 -11.15723 velocity [A/ps] : 0.02317 -0.00860 0.02651 ang. mom. [amu A/ps] : -67335.37906-952993.92144-716764.21504 kin. ener. [Kcal/mol] : 0.71751 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99409 -6.48933 -11.15723 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)=-11645.339 E(kin)=10864.695 temperature=398.699 | | Etotal =-22510.034 grad(E)=26.875 E(BOND)=2900.386 E(ANGL)=1937.869 | | E(DIHE)=1112.519 E(IMPR)=183.387 E(VDW )=1696.318 E(ELEC)=-30387.404 | | E(HARM)=0.000 E(CDIH)=16.262 E(NCS )=0.000 E(NOE )=30.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 878654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6307.691 E(kin)=10589.636 temperature=388.605 | | Etotal =-16897.327 grad(E)=33.695 E(BOND)=4179.783 E(ANGL)=2678.113 | | E(DIHE)=1121.253 E(IMPR)=210.031 E(VDW )=1401.845 E(ELEC)=-29584.297 | | E(HARM)=3034.368 E(CDIH)=25.203 E(NCS )=0.000 E(NOE )=36.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8537.071 E(kin)=10023.900 temperature=367.845 | | Etotal =-18560.971 grad(E)=31.713 E(BOND)=3675.003 E(ANGL)=2498.484 | | E(DIHE)=1112.885 E(IMPR)=194.860 E(VDW )=1640.948 E(ELEC)=-30088.308 | | E(HARM)=2344.421 E(CDIH)=16.795 E(NCS )=0.000 E(NOE )=43.941 | | 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 50 steps ----------------------- | E(kin)+E(total)=1805.434 E(kin)=463.864 temperature=17.022 | | Etotal =1589.841 grad(E)=1.670 E(BOND)=285.184 E(ANGL)=208.025 | | E(DIHE)=4.773 E(IMPR)=12.813 E(VDW )=199.574 E(ELEC)=356.973 | | E(HARM)=1041.817 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=5.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6404.733 E(kin)=10818.592 temperature=397.007 | | Etotal =-17223.325 grad(E)=34.044 E(BOND)=4040.845 E(ANGL)=2846.434 | | E(DIHE)=1122.127 E(IMPR)=216.064 E(VDW )=1800.911 E(ELEC)=-30050.371 | | E(HARM)=2741.230 E(CDIH)=18.672 E(NCS )=0.000 E(NOE )=40.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6326.627 E(kin)=10923.716 temperature=400.865 | | Etotal =-17250.343 grad(E)=33.436 E(BOND)=4013.806 E(ANGL)=2733.469 | | E(DIHE)=1120.134 E(IMPR)=213.034 E(VDW )=1596.222 E(ELEC)=-29714.202 | | E(HARM)=2729.607 E(CDIH)=17.282 E(NCS )=0.000 E(NOE )=40.305 | | 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)=72.711 E(kin)=155.929 temperature=5.722 | | Etotal =169.181 grad(E)=0.703 E(BOND)=144.296 E(ANGL)=118.955 | | E(DIHE)=4.328 E(IMPR)=2.773 E(VDW )=115.078 E(ELEC)=177.816 | | E(HARM)=90.925 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=4.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7431.849 E(kin)=10473.808 temperature=384.355 | | Etotal =-17905.657 grad(E)=32.574 E(BOND)=3844.404 E(ANGL)=2615.977 | | E(DIHE)=1116.509 E(IMPR)=203.947 E(VDW )=1618.585 E(ELEC)=-29901.255 | | E(HARM)=2537.014 E(CDIH)=17.039 E(NCS )=0.000 E(NOE )=42.123 | | 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)=1689.365 E(kin)=567.590 temperature=20.829 | | Etotal =1306.731 grad(E)=1.544 E(BOND)=282.440 E(ANGL)=206.196 | | E(DIHE)=5.822 E(IMPR)=12.981 E(VDW )=164.428 E(ELEC)=338.397 | | E(HARM)=764.145 E(CDIH)=4.761 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 | ------------------------------------------------------------------------------- NBONDS: found 880032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6350.193 E(kin)=10829.189 temperature=397.396 | | Etotal =-17179.381 grad(E)=33.490 E(BOND)=3909.645 E(ANGL)=2754.609 | | E(DIHE)=1091.718 E(IMPR)=210.254 E(VDW )=1449.169 E(ELEC)=-29358.653 | | E(HARM)=2706.842 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=43.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6449.561 E(kin)=10889.315 temperature=399.603 | | Etotal =-17338.876 grad(E)=33.331 E(BOND)=3972.003 E(ANGL)=2714.101 | | E(DIHE)=1105.668 E(IMPR)=204.526 E(VDW )=1657.400 E(ELEC)=-29717.310 | | E(HARM)=2664.704 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=43.487 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.272 E(kin)=148.876 temperature=5.463 | | Etotal =161.408 grad(E)=0.714 E(BOND)=121.684 E(ANGL)=113.316 | | E(DIHE)=6.797 E(IMPR)=5.771 E(VDW )=126.740 E(ELEC)=178.055 | | E(HARM)=49.975 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=3.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7104.420 E(kin)=10612.310 temperature=389.438 | | Etotal =-17716.730 grad(E)=32.827 E(BOND)=3886.937 E(ANGL)=2648.685 | | E(DIHE)=1112.896 E(IMPR)=204.140 E(VDW )=1631.523 E(ELEC)=-29839.940 | | E(HARM)=2579.577 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=42.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1455.312 E(kin)=510.418 temperature=18.731 | | Etotal =1103.827 grad(E)=1.374 E(BOND)=248.466 E(ANGL)=186.452 | | E(DIHE)=8.007 E(IMPR)=11.114 E(VDW )=153.992 E(ELEC)=307.292 | | E(HARM)=627.482 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=4.783 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 879037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6576.511 E(kin)=11299.440 temperature=414.653 | | Etotal =-17875.952 grad(E)=32.124 E(BOND)=3730.336 E(ANGL)=2518.247 | | E(DIHE)=1100.317 E(IMPR)=207.050 E(VDW )=1701.596 E(ELEC)=-29738.960 | | E(HARM)=2542.993 E(CDIH)=20.179 E(NCS )=0.000 E(NOE )=42.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6380.046 E(kin)=10948.668 temperature=401.781 | | Etotal =-17328.714 grad(E)=33.376 E(BOND)=3968.898 E(ANGL)=2730.531 | | E(DIHE)=1099.138 E(IMPR)=203.631 E(VDW )=1604.944 E(ELEC)=-29688.945 | | E(HARM)=2698.404 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=38.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.000 E(kin)=129.621 temperature=4.757 | | Etotal =170.311 grad(E)=0.604 E(BOND)=132.936 E(ANGL)=97.762 | | E(DIHE)=3.988 E(IMPR)=5.051 E(VDW )=79.628 E(ELEC)=177.628 | | E(HARM)=64.918 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=3.657 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6923.326 E(kin)=10696.400 temperature=392.523 | | Etotal =-17619.726 grad(E)=32.964 E(BOND)=3907.427 E(ANGL)=2669.146 | | E(DIHE)=1109.456 E(IMPR)=204.013 E(VDW )=1624.878 E(ELEC)=-29802.191 | | E(HARM)=2609.284 E(CDIH)=16.675 E(NCS )=0.000 E(NOE )=41.586 | | 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 200 steps ----------------------- | E(kin)+E(total)=1299.176 E(kin)=469.902 temperature=17.244 | | Etotal =974.324 grad(E)=1.250 E(BOND)=227.990 E(ANGL)=172.391 | | E(DIHE)=9.357 E(IMPR)=9.953 E(VDW )=139.652 E(ELEC)=288.070 | | E(HARM)=546.810 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=4.843 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99230 -6.48880 -11.15869 velocity [A/ps] : 0.01091 0.05837 -0.01568 ang. mom. [amu A/ps] : 27233.97432 683999.44883-283897.97251 kin. ener. [Kcal/mol] : 2.06034 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3529 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99230 -6.48880 -11.15869 velocity [A/ps] : -0.03725 0.02072 0.05891 ang. mom. [amu A/ps] : 356816.96592 251950.64729-133137.39336 kin. ener. [Kcal/mol] : 2.88781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99230 -6.48880 -11.15869 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)=-6700.442 E(kin)=13718.503 temperature=503.425 | | Etotal =-20418.945 grad(E)=31.598 E(BOND)=3730.336 E(ANGL)=2518.247 | | E(DIHE)=1100.317 E(IMPR)=207.050 E(VDW )=1701.596 E(ELEC)=-29738.960 | | E(HARM)=0.000 E(CDIH)=20.179 E(NCS )=0.000 E(NOE )=42.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 879402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-521.937 E(kin)=13252.555 temperature=486.326 | | Etotal =-13774.492 grad(E)=38.339 E(BOND)=5055.971 E(ANGL)=3371.729 | | E(DIHE)=1101.194 E(IMPR)=269.498 E(VDW )=1325.337 E(ELEC)=-28715.629 | | E(HARM)=3755.505 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=47.807 | | 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)=-3271.932 E(kin)=12608.482 temperature=462.691 | | Etotal =-15880.414 grad(E)=36.219 E(BOND)=4555.395 E(ANGL)=3120.211 | | E(DIHE)=1098.896 E(IMPR)=229.692 E(VDW )=1593.260 E(ELEC)=-29352.313 | | E(HARM)=2807.425 E(CDIH)=17.396 E(NCS )=0.000 E(NOE )=49.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2105.232 E(kin)=506.149 temperature=18.574 | | Etotal =1936.089 grad(E)=1.767 E(BOND)=325.039 E(ANGL)=255.219 | | E(DIHE)=2.283 E(IMPR)=26.004 E(VDW )=173.383 E(ELEC)=364.254 | | E(HARM)=1273.101 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-768.192 E(kin)=13510.180 temperature=495.780 | | Etotal =-14278.372 grad(E)=38.831 E(BOND)=5034.124 E(ANGL)=3551.908 | | E(DIHE)=1105.728 E(IMPR)=254.169 E(VDW )=1644.311 E(ELEC)=-29168.768 | | E(HARM)=3220.982 E(CDIH)=24.375 E(NCS )=0.000 E(NOE )=54.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-585.272 E(kin)=13675.241 temperature=501.837 | | Etotal =-14260.513 grad(E)=38.153 E(BOND)=4967.045 E(ANGL)=3409.942 | | E(DIHE)=1104.341 E(IMPR)=255.719 E(VDW )=1461.603 E(ELEC)=-28822.244 | | E(HARM)=3290.128 E(CDIH)=20.355 E(NCS )=0.000 E(NOE )=52.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.392 E(kin)=224.418 temperature=8.235 | | Etotal =269.686 grad(E)=0.926 E(BOND)=158.465 E(ANGL)=145.891 | | E(DIHE)=3.050 E(IMPR)=5.597 E(VDW )=109.518 E(ELEC)=133.130 | | E(HARM)=172.656 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=6.541 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1928.602 E(kin)=13141.862 temperature=482.264 | | Etotal =-15070.464 grad(E)=37.186 E(BOND)=4761.220 E(ANGL)=3265.076 | | E(DIHE)=1101.618 E(IMPR)=242.706 E(VDW )=1527.431 E(ELEC)=-29087.279 | | E(HARM)=3048.777 E(CDIH)=18.875 E(NCS )=0.000 E(NOE )=51.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2007.798 E(kin)=661.641 temperature=24.280 | | Etotal =1602.063 grad(E)=1.710 E(BOND)=328.245 E(ANGL)=253.370 | | E(DIHE)=3.830 E(IMPR)=22.872 E(VDW )=159.253 E(ELEC)=381.373 | | E(HARM)=939.973 E(CDIH)=4.683 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 880879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-891.261 E(kin)=13526.964 temperature=496.396 | | Etotal =-14418.225 grad(E)=37.848 E(BOND)=4923.643 E(ANGL)=3410.604 | | E(DIHE)=1117.622 E(IMPR)=247.619 E(VDW )=1503.918 E(ELEC)=-28916.891 | | E(HARM)=3207.027 E(CDIH)=34.483 E(NCS )=0.000 E(NOE )=53.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-855.693 E(kin)=13642.638 temperature=500.641 | | Etotal =-14498.331 grad(E)=37.872 E(BOND)=4908.412 E(ANGL)=3372.337 | | E(DIHE)=1105.262 E(IMPR)=234.962 E(VDW )=1673.405 E(ELEC)=-29112.931 | | E(HARM)=3246.463 E(CDIH)=21.951 E(NCS )=0.000 E(NOE )=51.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.961 E(kin)=152.695 temperature=5.603 | | Etotal =152.296 grad(E)=0.678 E(BOND)=101.453 E(ANGL)=122.178 | | E(DIHE)=7.449 E(IMPR)=7.920 E(VDW )=68.018 E(ELEC)=104.770 | | E(HARM)=35.997 E(CDIH)=5.164 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 150 steps ----------------------------- | E(kin)+E(total)=-1570.966 E(kin)=13308.787 temperature=488.390 | | Etotal =-14879.753 grad(E)=37.415 E(BOND)=4810.284 E(ANGL)=3300.830 | | E(DIHE)=1102.833 E(IMPR)=240.124 E(VDW )=1576.089 E(ELEC)=-29095.829 | | E(HARM)=3114.672 E(CDIH)=19.900 E(NCS )=0.000 E(NOE )=51.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1715.733 E(kin)=596.109 temperature=21.875 | | Etotal =1338.485 grad(E)=1.486 E(BOND)=282.976 E(ANGL)=224.344 | | E(DIHE)=5.588 E(IMPR)=19.570 E(VDW )=152.266 E(ELEC)=317.441 | | E(HARM)=773.401 E(CDIH)=5.061 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 | ------------------------------------------------------------------------------- NBONDS: found 879597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-881.981 E(kin)=13887.731 temperature=509.635 | | Etotal =-14769.712 grad(E)=36.847 E(BOND)=4766.185 E(ANGL)=3286.982 | | E(DIHE)=1125.479 E(IMPR)=249.715 E(VDW )=1559.580 E(ELEC)=-28933.283 | | E(HARM)=3106.156 E(CDIH)=28.132 E(NCS )=0.000 E(NOE )=41.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-859.045 E(kin)=13630.123 temperature=500.182 | | Etotal =-14489.167 grad(E)=37.849 E(BOND)=4890.674 E(ANGL)=3364.718 | | E(DIHE)=1116.929 E(IMPR)=228.813 E(VDW )=1529.521 E(ELEC)=-28898.047 | | E(HARM)=3207.842 E(CDIH)=21.337 E(NCS )=0.000 E(NOE )=49.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.377 E(kin)=123.883 temperature=4.546 | | Etotal =123.916 grad(E)=0.500 E(BOND)=151.971 E(ANGL)=105.331 | | E(DIHE)=3.235 E(IMPR)=13.272 E(VDW )=51.286 E(ELEC)=107.871 | | E(HARM)=41.181 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=4.589 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1392.986 E(kin)=13389.121 temperature=491.338 | | Etotal =-14782.107 grad(E)=37.523 E(BOND)=4830.381 E(ANGL)=3316.802 | | E(DIHE)=1106.357 E(IMPR)=237.297 E(VDW )=1564.447 E(ELEC)=-29046.384 | | E(HARM)=3137.965 E(CDIH)=20.260 E(NCS )=0.000 E(NOE )=50.769 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1517.532 E(kin)=538.244 temperature=19.752 | | Etotal =1173.073 grad(E)=1.324 E(BOND)=258.925 E(ANGL)=203.191 | | E(DIHE)=7.956 E(IMPR)=18.848 E(VDW )=135.841 E(ELEC)=292.951 | | E(HARM)=671.315 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=5.175 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00178 0.02967 0.01022 ang. mom. [amu A/ps] : -26980.41842-369295.93445 919822.25578 kin. ener. [Kcal/mol] : 0.53956 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: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.01026 -0.03350 -0.00015 ang. mom. [amu A/ps] : 94147.03961 -60392.16458 163132.89085 kin. ener. [Kcal/mol] : 0.67058 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 880120 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)=-1880.632 E(kin)=13744.278 temperature=504.371 | | Etotal =-15624.910 grad(E)=36.403 E(BOND)=4766.185 E(ANGL)=3286.982 | | E(DIHE)=3376.437 E(IMPR)=249.715 E(VDW )=1559.580 E(ELEC)=-28933.283 | | E(HARM)=0.000 E(CDIH)=28.132 E(NCS )=0.000 E(NOE )=41.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1803.839 E(kin)=13707.830 temperature=503.033 | | Etotal =-15511.669 grad(E)=36.230 E(BOND)=4547.051 E(ANGL)=3581.075 | | E(DIHE)=2887.684 E(IMPR)=268.000 E(VDW )=1253.473 E(ELEC)=-28138.087 | | E(HARM)=0.000 E(CDIH)=22.428 E(NCS )=0.000 E(NOE )=66.707 | | 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)=-1800.426 E(kin)=13613.670 temperature=499.578 | | Etotal =-15414.095 grad(E)=36.391 E(BOND)=4681.065 E(ANGL)=3487.064 | | E(DIHE)=3100.265 E(IMPR)=262.050 E(VDW )=1582.409 E(ELEC)=-28614.611 | | E(HARM)=0.000 E(CDIH)=21.457 E(NCS )=0.000 E(NOE )=66.205 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.130 E(kin)=132.021 temperature=4.845 | | Etotal =162.429 grad(E)=0.232 E(BOND)=119.389 E(ANGL)=87.051 | | E(DIHE)=134.233 E(IMPR)=10.516 E(VDW )=208.257 E(ELEC)=313.380 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=12.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2110.445 E(kin)=13568.226 temperature=497.910 | | Etotal =-15678.671 grad(E)=36.734 E(BOND)=4518.732 E(ANGL)=3681.762 | | E(DIHE)=2799.646 E(IMPR)=307.527 E(VDW )=998.878 E(ELEC)=-28074.473 | | E(HARM)=0.000 E(CDIH)=23.216 E(NCS )=0.000 E(NOE )=66.041 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1943.037 E(kin)=13665.217 temperature=501.469 | | Etotal =-15608.254 grad(E)=36.200 E(BOND)=4600.376 E(ANGL)=3601.404 | | E(DIHE)=2829.003 E(IMPR)=288.339 E(VDW )=1093.206 E(ELEC)=-28114.281 | | E(HARM)=0.000 E(CDIH)=24.684 E(NCS )=0.000 E(NOE )=69.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.962 E(kin)=101.138 temperature=3.711 | | Etotal =143.252 grad(E)=0.388 E(BOND)=118.822 E(ANGL)=67.034 | | E(DIHE)=21.643 E(IMPR)=10.829 E(VDW )=102.500 E(ELEC)=59.141 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=11.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1871.731 E(kin)=13639.443 temperature=500.524 | | Etotal =-15511.175 grad(E)=36.295 E(BOND)=4640.720 E(ANGL)=3544.234 | | E(DIHE)=2964.634 E(IMPR)=275.195 E(VDW )=1337.808 E(ELEC)=-28364.446 | | E(HARM)=0.000 E(CDIH)=23.070 E(NCS )=0.000 E(NOE )=67.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.098 E(kin)=120.389 temperature=4.418 | | Etotal =181.319 grad(E)=0.334 E(BOND)=125.754 E(ANGL)=96.458 | | E(DIHE)=166.250 E(IMPR)=16.932 E(VDW )=294.565 E(ELEC)=336.801 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=12.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2433.532 E(kin)=13759.313 temperature=504.922 | | Etotal =-16192.845 grad(E)=35.887 E(BOND)=4343.866 E(ANGL)=3791.422 | | E(DIHE)=2690.512 E(IMPR)=320.218 E(VDW )=1206.412 E(ELEC)=-28652.431 | | E(HARM)=0.000 E(CDIH)=25.742 E(NCS )=0.000 E(NOE )=81.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2291.178 E(kin)=13666.698 temperature=501.524 | | Etotal =-15957.876 grad(E)=35.945 E(BOND)=4541.868 E(ANGL)=3663.313 | | E(DIHE)=2745.515 E(IMPR)=313.683 E(VDW )=1087.590 E(ELEC)=-28412.115 | | E(HARM)=0.000 E(CDIH)=26.506 E(NCS )=0.000 E(NOE )=75.764 | | 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 50 steps ----------------------- | E(kin)+E(total)=90.861 E(kin)=99.231 temperature=3.641 | | Etotal =134.534 grad(E)=0.411 E(BOND)=94.367 E(ANGL)=83.658 | | E(DIHE)=36.248 E(IMPR)=11.251 E(VDW )=70.052 E(ELEC)=158.942 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2011.547 E(kin)=13648.528 temperature=500.857 | | Etotal =-15660.075 grad(E)=36.178 E(BOND)=4607.769 E(ANGL)=3583.927 | | E(DIHE)=2891.595 E(IMPR)=288.024 E(VDW )=1254.402 E(ELEC)=-28380.336 | | E(HARM)=0.000 E(CDIH)=24.215 E(NCS )=0.000 E(NOE )=70.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=230.129 E(kin)=114.498 temperature=4.202 | | Etotal =268.875 grad(E)=0.397 E(BOND)=125.230 E(ANGL)=108.105 | | E(DIHE)=171.854 E(IMPR)=23.717 E(VDW )=270.914 E(ELEC)=290.773 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=11.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 892817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2935.097 E(kin)=13625.599 temperature=500.016 | | Etotal =-16560.696 grad(E)=35.537 E(BOND)=4363.931 E(ANGL)=3581.254 | | E(DIHE)=2674.377 E(IMPR)=334.562 E(VDW )=1226.131 E(ELEC)=-28855.357 | | E(HARM)=0.000 E(CDIH)=33.450 E(NCS )=0.000 E(NOE )=80.957 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2721.472 E(kin)=13684.648 temperature=502.182 | | Etotal =-16406.120 grad(E)=35.630 E(BOND)=4480.793 E(ANGL)=3642.827 | | E(DIHE)=2674.676 E(IMPR)=320.383 E(VDW )=1262.940 E(ELEC)=-28896.115 | | E(HARM)=0.000 E(CDIH)=25.933 E(NCS )=0.000 E(NOE )=82.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.903 E(kin)=90.543 temperature=3.323 | | Etotal =169.509 grad(E)=0.327 E(BOND)=98.114 E(ANGL)=89.351 | | E(DIHE)=14.306 E(IMPR)=8.117 E(VDW )=66.512 E(ELEC)=85.369 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=3.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2189.028 E(kin)=13657.558 temperature=501.188 | | Etotal =-15846.587 grad(E)=36.041 E(BOND)=4576.025 E(ANGL)=3598.652 | | E(DIHE)=2837.365 E(IMPR)=296.114 E(VDW )=1256.536 E(ELEC)=-28509.281 | | E(HARM)=0.000 E(CDIH)=24.645 E(NCS )=0.000 E(NOE )=73.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=374.559 E(kin)=110.120 temperature=4.041 | | Etotal =407.140 grad(E)=0.449 E(BOND)=131.117 E(ANGL)=106.824 | | E(DIHE)=176.136 E(IMPR)=25.193 E(VDW )=236.992 E(ELEC)=339.285 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=11.061 | | 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 904168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3092.973 E(kin)=13620.817 temperature=499.840 | | Etotal =-16713.791 grad(E)=35.017 E(BOND)=4381.276 E(ANGL)=3638.768 | | E(DIHE)=2664.869 E(IMPR)=349.486 E(VDW )=1178.197 E(ELEC)=-29050.774 | | E(HARM)=0.000 E(CDIH)=35.785 E(NCS )=0.000 E(NOE )=88.603 | | 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)=-2943.662 E(kin)=13641.365 temperature=500.594 | | Etotal =-16585.027 grad(E)=35.473 E(BOND)=4448.000 E(ANGL)=3619.955 | | E(DIHE)=2663.345 E(IMPR)=340.697 E(VDW )=1214.481 E(ELEC)=-28982.439 | | E(HARM)=0.000 E(CDIH)=26.990 E(NCS )=0.000 E(NOE )=83.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.519 E(kin)=96.335 temperature=3.535 | | Etotal =135.140 grad(E)=0.419 E(BOND)=86.863 E(ANGL)=59.937 | | E(DIHE)=5.620 E(IMPR)=11.196 E(VDW )=41.670 E(ELEC)=77.609 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=3.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2339.955 E(kin)=13654.320 temperature=501.070 | | Etotal =-15994.275 grad(E)=35.928 E(BOND)=4550.420 E(ANGL)=3602.912 | | E(DIHE)=2802.561 E(IMPR)=305.030 E(VDW )=1248.125 E(ELEC)=-28603.912 | | E(HARM)=0.000 E(CDIH)=25.114 E(NCS )=0.000 E(NOE )=75.474 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=452.489 E(kin)=107.699 temperature=3.952 | | Etotal =472.768 grad(E)=0.498 E(BOND)=133.734 E(ANGL)=99.600 | | E(DIHE)=172.252 E(IMPR)=29.169 E(VDW )=213.454 E(ELEC)=359.328 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=10.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 913787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3146.230 E(kin)=13647.735 temperature=500.828 | | Etotal =-16793.965 grad(E)=34.975 E(BOND)=4388.144 E(ANGL)=3581.551 | | E(DIHE)=2678.524 E(IMPR)=338.708 E(VDW )=1204.219 E(ELEC)=-29103.029 | | E(HARM)=0.000 E(CDIH)=27.376 E(NCS )=0.000 E(NOE )=90.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3084.729 E(kin)=13632.386 temperature=500.265 | | Etotal =-16717.115 grad(E)=35.394 E(BOND)=4434.510 E(ANGL)=3620.863 | | E(DIHE)=2669.455 E(IMPR)=346.548 E(VDW )=1252.539 E(ELEC)=-29154.821 | | E(HARM)=0.000 E(CDIH)=23.673 E(NCS )=0.000 E(NOE )=90.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.652 E(kin)=68.562 temperature=2.516 | | Etotal =76.955 grad(E)=0.266 E(BOND)=81.630 E(ANGL)=53.241 | | E(DIHE)=8.078 E(IMPR)=6.222 E(VDW )=44.805 E(ELEC)=80.683 | | E(HARM)=0.000 E(CDIH)=6.458 E(NCS )=0.000 E(NOE )=5.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2464.084 E(kin)=13650.664 temperature=500.935 | | Etotal =-16114.748 grad(E)=35.839 E(BOND)=4531.102 E(ANGL)=3605.904 | | E(DIHE)=2780.377 E(IMPR)=311.950 E(VDW )=1248.861 E(ELEC)=-28695.730 | | E(HARM)=0.000 E(CDIH)=24.874 E(NCS )=0.000 E(NOE )=77.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=497.870 E(kin)=102.549 temperature=3.763 | | Etotal =509.720 grad(E)=0.508 E(BOND)=133.718 E(ANGL)=93.723 | | E(DIHE)=164.916 E(IMPR)=30.901 E(VDW )=195.719 E(ELEC)=388.375 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=11.530 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 925383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3398.653 E(kin)=13697.160 temperature=502.642 | | Etotal =-17095.813 grad(E)=34.855 E(BOND)=4412.575 E(ANGL)=3621.966 | | E(DIHE)=2606.360 E(IMPR)=324.924 E(VDW )=1098.088 E(ELEC)=-29240.482 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=70.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3173.844 E(kin)=13658.159 temperature=501.210 | | Etotal =-16832.003 grad(E)=35.341 E(BOND)=4415.580 E(ANGL)=3609.229 | | E(DIHE)=2654.551 E(IMPR)=331.353 E(VDW )=1126.627 E(ELEC)=-29069.168 | | E(HARM)=0.000 E(CDIH)=24.119 E(NCS )=0.000 E(NOE )=75.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.152 E(kin)=73.292 temperature=2.690 | | Etotal =148.415 grad(E)=0.252 E(BOND)=78.373 E(ANGL)=43.722 | | E(DIHE)=19.948 E(IMPR)=10.792 E(VDW )=38.884 E(ELEC)=106.491 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=9.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2565.478 E(kin)=13651.735 temperature=500.975 | | Etotal =-16217.213 grad(E)=35.768 E(BOND)=4514.599 E(ANGL)=3606.379 | | E(DIHE)=2762.402 E(IMPR)=314.722 E(VDW )=1231.399 E(ELEC)=-28749.079 | | E(HARM)=0.000 E(CDIH)=24.766 E(NCS )=0.000 E(NOE )=77.600 | | 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 350 steps ----------------------- | E(kin)+E(total)=525.185 E(kin)=98.935 temperature=3.631 | | Etotal =537.438 grad(E)=0.510 E(BOND)=133.558 E(ANGL)=88.338 | | E(DIHE)=159.083 E(IMPR)=29.685 E(VDW )=186.760 E(ELEC)=384.686 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=11.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3521.835 E(kin)=13645.665 temperature=500.752 | | Etotal =-17167.500 grad(E)=35.065 E(BOND)=4471.979 E(ANGL)=3548.490 | | E(DIHE)=2585.484 E(IMPR)=367.636 E(VDW )=1084.813 E(ELEC)=-29339.084 | | E(HARM)=0.000 E(CDIH)=26.476 E(NCS )=0.000 E(NOE )=86.706 | | 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)=-3397.230 E(kin)=13639.706 temperature=500.533 | | Etotal =-17036.936 grad(E)=35.276 E(BOND)=4383.600 E(ANGL)=3603.117 | | E(DIHE)=2599.375 E(IMPR)=352.232 E(VDW )=1120.683 E(ELEC)=-29202.545 | | E(HARM)=0.000 E(CDIH)=25.172 E(NCS )=0.000 E(NOE )=81.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.254 E(kin)=58.383 temperature=2.142 | | Etotal =85.718 grad(E)=0.219 E(BOND)=61.407 E(ANGL)=41.884 | | E(DIHE)=9.131 E(IMPR)=8.957 E(VDW )=38.078 E(ELEC)=76.397 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=7.174 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-2669.447 E(kin)=13650.231 temperature=500.919 | | Etotal =-16319.678 grad(E)=35.706 E(BOND)=4498.224 E(ANGL)=3605.971 | | E(DIHE)=2742.023 E(IMPR)=319.411 E(VDW )=1217.560 E(ELEC)=-28805.762 | | E(HARM)=0.000 E(CDIH)=24.817 E(NCS )=0.000 E(NOE )=78.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=563.304 E(kin)=94.903 temperature=3.483 | | Etotal =571.967 grad(E)=0.510 E(BOND)=134.001 E(ANGL)=83.956 | | E(DIHE)=158.308 E(IMPR)=30.578 E(VDW )=179.001 E(ELEC)=390.776 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3761.492 E(kin)=13763.301 temperature=505.069 | | Etotal =-17524.793 grad(E)=34.593 E(BOND)=4395.368 E(ANGL)=3540.957 | | E(DIHE)=2563.145 E(IMPR)=339.069 E(VDW )=1180.485 E(ELEC)=-29632.723 | | E(HARM)=0.000 E(CDIH)=25.435 E(NCS )=0.000 E(NOE )=63.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3678.628 E(kin)=13655.039 temperature=501.096 | | Etotal =-17333.667 grad(E)=35.184 E(BOND)=4369.799 E(ANGL)=3595.881 | | E(DIHE)=2579.698 E(IMPR)=338.989 E(VDW )=1168.454 E(ELEC)=-29489.582 | | E(HARM)=0.000 E(CDIH)=25.187 E(NCS )=0.000 E(NOE )=77.908 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.838 E(kin)=70.181 temperature=2.575 | | Etotal =106.538 grad(E)=0.241 E(BOND)=56.589 E(ANGL)=49.031 | | E(DIHE)=17.888 E(IMPR)=13.083 E(VDW )=41.924 E(ELEC)=90.704 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2781.578 E(kin)=13650.765 temperature=500.939 | | Etotal =-16432.344 grad(E)=35.648 E(BOND)=4483.954 E(ANGL)=3604.850 | | E(DIHE)=2723.987 E(IMPR)=321.586 E(VDW )=1212.103 E(ELEC)=-28881.742 | | E(HARM)=0.000 E(CDIH)=24.858 E(NCS )=0.000 E(NOE )=78.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=619.440 E(kin)=92.495 temperature=3.394 | | Etotal =627.380 grad(E)=0.515 E(BOND)=133.963 E(ANGL)=80.886 | | E(DIHE)=157.844 E(IMPR)=29.799 E(VDW )=170.043 E(ELEC)=427.594 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=10.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3833.173 E(kin)=13677.289 temperature=501.912 | | Etotal =-17510.462 grad(E)=35.102 E(BOND)=4382.599 E(ANGL)=3500.554 | | E(DIHE)=2566.023 E(IMPR)=334.856 E(VDW )=1122.454 E(ELEC)=-29542.077 | | E(HARM)=0.000 E(CDIH)=39.880 E(NCS )=0.000 E(NOE )=85.250 | | 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)=-3780.244 E(kin)=13634.970 temperature=500.359 | | Etotal =-17415.214 grad(E)=35.135 E(BOND)=4357.185 E(ANGL)=3553.537 | | E(DIHE)=2566.161 E(IMPR)=339.802 E(VDW )=1123.640 E(ELEC)=-29468.145 | | E(HARM)=0.000 E(CDIH)=29.420 E(NCS )=0.000 E(NOE )=83.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.288 E(kin)=56.900 temperature=2.088 | | Etotal =65.386 grad(E)=0.229 E(BOND)=52.533 E(ANGL)=55.792 | | E(DIHE)=9.171 E(IMPR)=6.414 E(VDW )=42.043 E(ELEC)=78.692 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=6.924 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-2881.445 E(kin)=13649.186 temperature=500.881 | | Etotal =-16530.631 grad(E)=35.597 E(BOND)=4471.278 E(ANGL)=3599.719 | | E(DIHE)=2708.204 E(IMPR)=323.408 E(VDW )=1203.257 E(ELEC)=-28940.382 | | E(HARM)=0.000 E(CDIH)=25.314 E(NCS )=0.000 E(NOE )=78.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=659.682 E(kin)=89.700 temperature=3.292 | | Etotal =664.542 grad(E)=0.517 E(BOND)=133.692 E(ANGL)=80.228 | | E(DIHE)=157.078 E(IMPR)=28.864 E(VDW )=164.025 E(ELEC)=442.855 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=10.313 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 970180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3803.514 E(kin)=13691.609 temperature=502.438 | | Etotal =-17495.123 grad(E)=34.974 E(BOND)=4336.403 E(ANGL)=3561.498 | | E(DIHE)=2604.279 E(IMPR)=335.411 E(VDW )=1008.078 E(ELEC)=-29452.142 | | E(HARM)=0.000 E(CDIH)=21.974 E(NCS )=0.000 E(NOE )=89.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3844.651 E(kin)=13621.627 temperature=499.870 | | Etotal =-17466.278 grad(E)=35.103 E(BOND)=4354.130 E(ANGL)=3546.759 | | E(DIHE)=2574.593 E(IMPR)=341.913 E(VDW )=1126.980 E(ELEC)=-29515.928 | | E(HARM)=0.000 E(CDIH)=29.352 E(NCS )=0.000 E(NOE )=75.923 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.755 E(kin)=45.371 temperature=1.665 | | Etotal =58.705 grad(E)=0.221 E(BOND)=62.205 E(ANGL)=40.585 | | E(DIHE)=13.999 E(IMPR)=5.370 E(VDW )=45.372 E(ELEC)=60.321 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=5.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-2969.009 E(kin)=13646.680 temperature=500.789 | | Etotal =-16615.690 grad(E)=35.552 E(BOND)=4460.628 E(ANGL)=3594.904 | | E(DIHE)=2696.058 E(IMPR)=325.090 E(VDW )=1196.323 E(ELEC)=-28992.705 | | E(HARM)=0.000 E(CDIH)=25.681 E(NCS )=0.000 E(NOE )=78.331 | | 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 550 steps ----------------------- | E(kin)+E(total)=687.316 E(kin)=86.974 temperature=3.192 | | Etotal =688.573 grad(E)=0.517 E(BOND)=133.172 E(ANGL)=78.949 | | E(DIHE)=154.673 E(IMPR)=28.077 E(VDW )=158.513 E(ELEC)=453.870 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4124.821 E(kin)=13674.681 temperature=501.817 | | Etotal =-17799.503 grad(E)=34.991 E(BOND)=4309.449 E(ANGL)=3572.856 | | E(DIHE)=2561.712 E(IMPR)=330.913 E(VDW )=1054.240 E(ELEC)=-29740.330 | | E(HARM)=0.000 E(CDIH)=28.718 E(NCS )=0.000 E(NOE )=82.939 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4002.875 E(kin)=13664.581 temperature=501.446 | | Etotal =-17667.456 grad(E)=35.041 E(BOND)=4348.426 E(ANGL)=3546.406 | | E(DIHE)=2580.067 E(IMPR)=342.491 E(VDW )=997.302 E(ELEC)=-29585.153 | | E(HARM)=0.000 E(CDIH)=25.714 E(NCS )=0.000 E(NOE )=77.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.506 E(kin)=52.183 temperature=1.915 | | Etotal =100.556 grad(E)=0.140 E(BOND)=46.081 E(ANGL)=51.124 | | E(DIHE)=10.797 E(IMPR)=10.933 E(VDW )=33.985 E(ELEC)=90.679 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3055.165 E(kin)=13648.172 temperature=500.844 | | Etotal =-16703.337 grad(E)=35.509 E(BOND)=4451.278 E(ANGL)=3590.863 | | E(DIHE)=2686.392 E(IMPR)=326.540 E(VDW )=1179.738 E(ELEC)=-29042.075 | | E(HARM)=0.000 E(CDIH)=25.684 E(NCS )=0.000 E(NOE )=78.245 | | 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 600 steps ----------------------- | E(kin)+E(total)=718.051 E(kin)=84.768 temperature=3.111 | | Etotal =721.087 grad(E)=0.517 E(BOND)=131.892 E(ANGL)=78.173 | | E(DIHE)=151.550 E(IMPR)=27.491 E(VDW )=161.724 E(ELEC)=465.112 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=9.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4240.509 E(kin)=13672.662 temperature=501.743 | | Etotal =-17913.170 grad(E)=35.035 E(BOND)=4317.107 E(ANGL)=3566.455 | | E(DIHE)=2569.437 E(IMPR)=338.599 E(VDW )=1041.492 E(ELEC)=-29866.772 | | E(HARM)=0.000 E(CDIH)=30.465 E(NCS )=0.000 E(NOE )=90.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4196.667 E(kin)=13640.570 temperature=500.565 | | Etotal =-17837.237 grad(E)=34.951 E(BOND)=4332.527 E(ANGL)=3573.422 | | E(DIHE)=2580.744 E(IMPR)=330.887 E(VDW )=1092.441 E(ELEC)=-29857.682 | | E(HARM)=0.000 E(CDIH)=25.502 E(NCS )=0.000 E(NOE )=84.923 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.685 E(kin)=52.145 temperature=1.914 | | Etotal =61.420 grad(E)=0.158 E(BOND)=51.552 E(ANGL)=41.503 | | E(DIHE)=13.990 E(IMPR)=15.001 E(VDW )=40.561 E(ELEC)=82.469 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=6.867 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3142.972 E(kin)=13647.587 temperature=500.822 | | Etotal =-16790.560 grad(E)=35.466 E(BOND)=4442.143 E(ANGL)=3589.521 | | E(DIHE)=2678.265 E(IMPR)=326.874 E(VDW )=1173.022 E(ELEC)=-29104.814 | | E(HARM)=0.000 E(CDIH)=25.670 E(NCS )=0.000 E(NOE )=78.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=754.042 E(kin)=82.741 temperature=3.036 | | Etotal =756.012 grad(E)=0.520 E(BOND)=131.389 E(ANGL)=76.125 | | E(DIHE)=148.352 E(IMPR)=26.763 E(VDW )=157.513 E(ELEC)=497.439 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=9.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4330.360 E(kin)=13708.741 temperature=503.067 | | Etotal =-18039.101 grad(E)=34.969 E(BOND)=4252.101 E(ANGL)=3602.719 | | E(DIHE)=2559.187 E(IMPR)=326.308 E(VDW )=1076.076 E(ELEC)=-29962.072 | | E(HARM)=0.000 E(CDIH)=25.838 E(NCS )=0.000 E(NOE )=80.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4338.458 E(kin)=13636.835 temperature=500.428 | | Etotal =-17975.292 grad(E)=34.868 E(BOND)=4302.371 E(ANGL)=3537.663 | | E(DIHE)=2551.698 E(IMPR)=333.369 E(VDW )=1044.286 E(ELEC)=-29846.339 | | E(HARM)=0.000 E(CDIH)=24.679 E(NCS )=0.000 E(NOE )=76.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.925 E(kin)=69.727 temperature=2.559 | | Etotal =68.790 grad(E)=0.199 E(BOND)=51.610 E(ANGL)=45.814 | | E(DIHE)=12.279 E(IMPR)=8.081 E(VDW )=28.664 E(ELEC)=54.801 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3228.364 E(kin)=13646.819 temperature=500.794 | | Etotal =-16875.184 grad(E)=35.424 E(BOND)=4432.159 E(ANGL)=3585.817 | | E(DIHE)=2669.225 E(IMPR)=327.338 E(VDW )=1163.827 E(ELEC)=-29157.780 | | E(HARM)=0.000 E(CDIH)=25.599 E(NCS )=0.000 E(NOE )=78.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=789.216 E(kin)=81.927 temperature=3.006 | | Etotal =790.039 grad(E)=0.527 E(BOND)=132.348 E(ANGL)=75.561 | | E(DIHE)=146.661 E(IMPR)=25.934 E(VDW )=155.551 E(ELEC)=516.193 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=9.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4441.764 E(kin)=13560.195 temperature=497.615 | | Etotal =-18001.959 grad(E)=35.184 E(BOND)=4310.940 E(ANGL)=3647.368 | | E(DIHE)=2564.486 E(IMPR)=333.018 E(VDW )=1109.290 E(ELEC)=-30077.248 | | E(HARM)=0.000 E(CDIH)=22.580 E(NCS )=0.000 E(NOE )=87.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4444.961 E(kin)=13636.429 temperature=500.413 | | Etotal =-18081.390 grad(E)=34.831 E(BOND)=4303.778 E(ANGL)=3516.491 | | E(DIHE)=2563.701 E(IMPR)=325.301 E(VDW )=1112.117 E(ELEC)=-30001.783 | | E(HARM)=0.000 E(CDIH)=25.514 E(NCS )=0.000 E(NOE )=73.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.764 E(kin)=61.823 temperature=2.269 | | Etotal =63.005 grad(E)=0.274 E(BOND)=47.731 E(ANGL)=58.466 | | E(DIHE)=11.395 E(IMPR)=5.306 E(VDW )=31.438 E(ELEC)=67.197 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=7.594 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3309.471 E(kin)=13646.127 temperature=500.769 | | Etotal =-16955.597 grad(E)=35.384 E(BOND)=4423.601 E(ANGL)=3581.195 | | E(DIHE)=2662.190 E(IMPR)=327.202 E(VDW )=1160.380 E(ELEC)=-29214.047 | | E(HARM)=0.000 E(CDIH)=25.593 E(NCS )=0.000 E(NOE )=78.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=820.682 E(kin)=80.784 temperature=2.965 | | Etotal =820.576 grad(E)=0.535 E(BOND)=132.385 E(ANGL)=76.523 | | E(DIHE)=144.143 E(IMPR)=25.097 E(VDW )=151.047 E(ELEC)=541.587 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=9.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4652.060 E(kin)=13616.455 temperature=499.680 | | Etotal =-18268.515 grad(E)=34.974 E(BOND)=4270.783 E(ANGL)=3553.606 | | E(DIHE)=2567.696 E(IMPR)=341.508 E(VDW )=1015.618 E(ELEC)=-30105.053 | | E(HARM)=0.000 E(CDIH)=30.324 E(NCS )=0.000 E(NOE )=57.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4554.819 E(kin)=13653.079 temperature=501.024 | | Etotal =-18207.898 grad(E)=34.749 E(BOND)=4279.016 E(ANGL)=3530.300 | | E(DIHE)=2569.620 E(IMPR)=332.486 E(VDW )=1048.286 E(ELEC)=-30067.895 | | E(HARM)=0.000 E(CDIH)=27.501 E(NCS )=0.000 E(NOE )=72.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.717 E(kin)=72.254 temperature=2.651 | | Etotal =96.066 grad(E)=0.380 E(BOND)=53.557 E(ANGL)=50.901 | | E(DIHE)=8.670 E(IMPR)=4.702 E(VDW )=41.005 E(ELEC)=64.521 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3387.305 E(kin)=13646.561 temperature=500.785 | | Etotal =-17033.866 grad(E)=35.345 E(BOND)=4414.564 E(ANGL)=3578.014 | | E(DIHE)=2656.404 E(IMPR)=327.533 E(VDW )=1153.374 E(ELEC)=-29267.413 | | E(HARM)=0.000 E(CDIH)=25.713 E(NCS )=0.000 E(NOE )=77.945 | | 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 800 steps ----------------------- | E(kin)+E(total)=850.016 E(kin)=80.295 temperature=2.947 | | Etotal =850.722 grad(E)=0.548 E(BOND)=133.546 E(ANGL)=76.180 | | E(DIHE)=141.369 E(IMPR)=24.362 E(VDW )=149.099 E(ELEC)=563.882 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=9.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4681.306 E(kin)=13551.897 temperature=497.311 | | Etotal =-18233.202 grad(E)=34.717 E(BOND)=4214.567 E(ANGL)=3547.697 | | E(DIHE)=2537.182 E(IMPR)=339.457 E(VDW )=1160.638 E(ELEC)=-30128.671 | | E(HARM)=0.000 E(CDIH)=23.342 E(NCS )=0.000 E(NOE )=72.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4667.454 E(kin)=13625.705 temperature=500.019 | | Etotal =-18293.159 grad(E)=34.704 E(BOND)=4277.800 E(ANGL)=3519.984 | | E(DIHE)=2558.909 E(IMPR)=340.306 E(VDW )=1107.339 E(ELEC)=-30186.417 | | E(HARM)=0.000 E(CDIH)=23.622 E(NCS )=0.000 E(NOE )=65.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.227 E(kin)=70.283 temperature=2.579 | | Etotal =81.996 grad(E)=0.219 E(BOND)=59.820 E(ANGL)=51.690 | | E(DIHE)=18.226 E(IMPR)=14.693 E(VDW )=62.723 E(ELEC)=78.017 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=9.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3462.608 E(kin)=13645.334 temperature=500.740 | | Etotal =-17107.942 grad(E)=35.307 E(BOND)=4406.519 E(ANGL)=3574.601 | | E(DIHE)=2650.669 E(IMPR)=328.284 E(VDW )=1150.666 E(ELEC)=-29321.472 | | E(HARM)=0.000 E(CDIH)=25.590 E(NCS )=0.000 E(NOE )=77.201 | | 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 850 steps ----------------------- | E(kin)+E(total)=878.011 E(kin)=79.892 temperature=2.932 | | Etotal =877.124 grad(E)=0.556 E(BOND)=134.281 E(ANGL)=76.195 | | E(DIHE)=139.124 E(IMPR)=24.090 E(VDW )=145.848 E(ELEC)=588.536 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=10.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1050212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4851.274 E(kin)=13715.713 temperature=503.322 | | Etotal =-18566.987 grad(E)=34.544 E(BOND)=4233.211 E(ANGL)=3394.686 | | E(DIHE)=2514.274 E(IMPR)=346.300 E(VDW )=937.950 E(ELEC)=-30071.297 | | E(HARM)=0.000 E(CDIH)=15.823 E(NCS )=0.000 E(NOE )=62.065 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4654.948 E(kin)=13649.908 temperature=500.908 | | Etotal =-18304.857 grad(E)=34.713 E(BOND)=4280.385 E(ANGL)=3496.646 | | E(DIHE)=2519.574 E(IMPR)=347.750 E(VDW )=1086.546 E(ELEC)=-30134.523 | | E(HARM)=0.000 E(CDIH)=24.456 E(NCS )=0.000 E(NOE )=74.310 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.783 E(kin)=77.074 temperature=2.828 | | Etotal =133.999 grad(E)=0.290 E(BOND)=48.502 E(ANGL)=66.817 | | E(DIHE)=10.909 E(IMPR)=10.360 E(VDW )=71.245 E(ELEC)=41.645 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=5.582 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3528.849 E(kin)=13645.588 temperature=500.749 | | Etotal =-17174.437 grad(E)=35.274 E(BOND)=4399.512 E(ANGL)=3570.270 | | E(DIHE)=2643.386 E(IMPR)=329.365 E(VDW )=1147.104 E(ELEC)=-29366.641 | | E(HARM)=0.000 E(CDIH)=25.527 E(NCS )=0.000 E(NOE )=77.040 | | E(COUP)=0.000 E(CARB)=0.000 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)=896.141 E(kin)=79.745 temperature=2.926 | | Etotal =895.975 grad(E)=0.561 E(BOND)=134.146 E(ANGL)=77.782 | | E(DIHE)=138.523 E(IMPR)=23.957 E(VDW )=143.484 E(ELEC)=601.592 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=9.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1060355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4729.689 E(kin)=13762.524 temperature=505.040 | | Etotal =-18492.213 grad(E)=34.501 E(BOND)=4257.855 E(ANGL)=3398.976 | | E(DIHE)=2557.002 E(IMPR)=324.377 E(VDW )=949.053 E(ELEC)=-30078.596 | | E(HARM)=0.000 E(CDIH)=20.305 E(NCS )=0.000 E(NOE )=78.816 | | 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)=-4822.757 E(kin)=13611.971 temperature=499.515 | | Etotal =-18434.728 grad(E)=34.595 E(BOND)=4271.814 E(ANGL)=3465.110 | | E(DIHE)=2544.594 E(IMPR)=337.618 E(VDW )=1019.085 E(ELEC)=-30169.831 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=76.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.368 E(kin)=72.285 temperature=2.653 | | Etotal =106.288 grad(E)=0.318 E(BOND)=55.125 E(ANGL)=52.981 | | E(DIHE)=18.268 E(IMPR)=9.159 E(VDW )=51.137 E(ELEC)=71.558 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=14.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3596.949 E(kin)=13643.819 temperature=500.684 | | Etotal =-17240.768 grad(E)=35.238 E(BOND)=4392.791 E(ANGL)=3564.735 | | E(DIHE)=2638.187 E(IMPR)=329.800 E(VDW )=1140.366 E(ELEC)=-29408.914 | | E(HARM)=0.000 E(CDIH)=25.243 E(NCS )=0.000 E(NOE )=77.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=919.023 E(kin)=79.724 temperature=2.926 | | Etotal =916.685 grad(E)=0.571 E(BOND)=134.243 E(ANGL)=80.192 | | E(DIHE)=136.685 E(IMPR)=23.485 E(VDW )=143.035 E(ELEC)=612.618 | | E(HARM)=0.000 E(CDIH)=6.004 E(NCS )=0.000 E(NOE )=10.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1066375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4870.343 E(kin)=13576.847 temperature=498.227 | | Etotal =-18447.191 grad(E)=34.339 E(BOND)=4212.528 E(ANGL)=3454.475 | | E(DIHE)=2577.049 E(IMPR)=331.326 E(VDW )=1046.159 E(ELEC)=-30175.997 | | E(HARM)=0.000 E(CDIH)=19.329 E(NCS )=0.000 E(NOE )=87.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4878.623 E(kin)=13636.055 temperature=500.399 | | Etotal =-18514.678 grad(E)=34.569 E(BOND)=4255.161 E(ANGL)=3479.485 | | E(DIHE)=2550.667 E(IMPR)=322.993 E(VDW )=1027.774 E(ELEC)=-30244.873 | | E(HARM)=0.000 E(CDIH)=22.469 E(NCS )=0.000 E(NOE )=71.645 | | 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)=36.673 E(kin)=60.572 temperature=2.223 | | Etotal =52.011 grad(E)=0.184 E(BOND)=40.811 E(ANGL)=57.114 | | E(DIHE)=8.792 E(IMPR)=10.091 E(VDW )=24.007 E(ELEC)=53.769 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=10.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3661.033 E(kin)=13643.431 temperature=500.670 | | Etotal =-17304.464 grad(E)=35.205 E(BOND)=4385.909 E(ANGL)=3560.473 | | E(DIHE)=2633.811 E(IMPR)=329.459 E(VDW )=1134.736 E(ELEC)=-29450.712 | | E(HARM)=0.000 E(CDIH)=25.104 E(NCS )=0.000 E(NOE )=76.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=938.332 E(kin)=78.895 temperature=2.895 | | Etotal =935.690 grad(E)=0.577 E(BOND)=134.548 E(ANGL)=81.348 | | E(DIHE)=134.597 E(IMPR)=23.049 E(VDW )=141.658 E(ELEC)=624.399 | | E(HARM)=0.000 E(CDIH)=5.979 E(NCS )=0.000 E(NOE )=10.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1073272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4891.160 E(kin)=13609.231 temperature=499.415 | | Etotal =-18500.391 grad(E)=34.443 E(BOND)=4237.365 E(ANGL)=3551.869 | | E(DIHE)=2542.563 E(IMPR)=318.788 E(VDW )=934.128 E(ELEC)=-30170.823 | | E(HARM)=0.000 E(CDIH)=17.578 E(NCS )=0.000 E(NOE )=68.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4916.766 E(kin)=13630.104 temperature=500.181 | | Etotal =-18546.870 grad(E)=34.504 E(BOND)=4245.842 E(ANGL)=3512.618 | | E(DIHE)=2556.026 E(IMPR)=326.689 E(VDW )=1009.212 E(ELEC)=-30285.563 | | E(HARM)=0.000 E(CDIH)=21.135 E(NCS )=0.000 E(NOE )=67.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.033 E(kin)=54.720 temperature=2.008 | | Etotal =65.596 grad(E)=0.122 E(BOND)=44.476 E(ANGL)=53.451 | | E(DIHE)=9.344 E(IMPR)=11.756 E(VDW )=50.509 E(ELEC)=66.307 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=7.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3720.830 E(kin)=13642.796 temperature=500.647 | | Etotal =-17363.626 grad(E)=35.171 E(BOND)=4379.239 E(ANGL)=3558.194 | | E(DIHE)=2630.107 E(IMPR)=329.328 E(VDW )=1128.759 E(ELEC)=-29490.467 | | E(HARM)=0.000 E(CDIH)=24.915 E(NCS )=0.000 E(NOE )=76.300 | | 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 1050 steps ----------------------- | E(kin)+E(total)=954.030 E(kin)=77.966 temperature=2.861 | | Etotal =950.806 grad(E)=0.583 E(BOND)=135.000 E(ANGL)=80.884 | | E(DIHE)=132.409 E(IMPR)=22.647 E(VDW )=141.235 E(ELEC)=634.923 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=10.363 | | 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 1078659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-5074.658 E(kin)=13734.427 temperature=504.009 | | Etotal =-18809.085 grad(E)=34.396 E(BOND)=4203.878 E(ANGL)=3382.898 | | E(DIHE)=2528.398 E(IMPR)=312.268 E(VDW )=1084.861 E(ELEC)=-30418.121 | | E(HARM)=0.000 E(CDIH)=31.899 E(NCS )=0.000 E(NOE )=64.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4902.677 E(kin)=13651.524 temperature=500.967 | | Etotal =-18554.201 grad(E)=34.514 E(BOND)=4252.351 E(ANGL)=3462.167 | | E(DIHE)=2537.008 E(IMPR)=313.448 E(VDW )=969.090 E(ELEC)=-30179.571 | | E(HARM)=0.000 E(CDIH)=20.759 E(NCS )=0.000 E(NOE )=70.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.709 E(kin)=58.066 temperature=2.131 | | Etotal =99.753 grad(E)=0.125 E(BOND)=52.961 E(ANGL)=51.918 | | E(DIHE)=10.681 E(IMPR)=13.005 E(VDW )=72.032 E(ELEC)=122.231 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=10.378 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3774.550 E(kin)=13643.193 temperature=500.661 | | Etotal =-17417.743 grad(E)=35.141 E(BOND)=4373.472 E(ANGL)=3553.829 | | E(DIHE)=2625.875 E(IMPR)=328.606 E(VDW )=1121.501 E(ELEC)=-29521.790 | | E(HARM)=0.000 E(CDIH)=24.726 E(NCS )=0.000 E(NOE )=76.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=964.122 E(kin)=77.194 temperature=2.833 | | Etotal =961.714 grad(E)=0.587 E(BOND)=134.991 E(ANGL)=82.265 | | E(DIHE)=130.830 E(IMPR)=22.543 E(VDW )=142.768 E(ELEC)=637.249 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=10.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1082321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4916.375 E(kin)=13577.531 temperature=498.252 | | Etotal =-18493.905 grad(E)=34.729 E(BOND)=4284.886 E(ANGL)=3518.646 | | E(DIHE)=2527.123 E(IMPR)=326.976 E(VDW )=1062.733 E(ELEC)=-30316.927 | | E(HARM)=0.000 E(CDIH)=26.219 E(NCS )=0.000 E(NOE )=76.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5030.926 E(kin)=13601.628 temperature=499.136 | | Etotal =-18632.554 grad(E)=34.484 E(BOND)=4249.888 E(ANGL)=3472.949 | | E(DIHE)=2528.867 E(IMPR)=322.978 E(VDW )=1103.448 E(ELEC)=-30405.050 | | E(HARM)=0.000 E(CDIH)=22.477 E(NCS )=0.000 E(NOE )=71.890 | | 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 50 steps ----------------------- | E(kin)+E(total)=59.950 E(kin)=40.943 temperature=1.502 | | Etotal =77.712 grad(E)=0.127 E(BOND)=41.979 E(ANGL)=48.580 | | E(DIHE)=8.451 E(IMPR)=15.069 E(VDW )=39.241 E(ELEC)=44.003 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=17.406 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3829.175 E(kin)=13641.386 temperature=500.595 | | Etotal =-17470.561 grad(E)=35.113 E(BOND)=4368.098 E(ANGL)=3550.313 | | E(DIHE)=2621.657 E(IMPR)=328.361 E(VDW )=1120.716 E(ELEC)=-29560.193 | | E(HARM)=0.000 E(CDIH)=24.628 E(NCS )=0.000 E(NOE )=75.858 | | 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 1150 steps ----------------------- | E(kin)+E(total)=977.199 E(kin)=76.450 temperature=2.805 | | Etotal =972.789 grad(E)=0.590 E(BOND)=134.693 E(ANGL)=82.752 | | E(DIHE)=129.487 E(IMPR)=22.300 E(VDW )=139.918 E(ELEC)=648.814 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=10.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4916.769 E(kin)=13567.005 temperature=497.865 | | Etotal =-18483.774 grad(E)=34.855 E(BOND)=4201.772 E(ANGL)=3567.727 | | E(DIHE)=2533.889 E(IMPR)=348.860 E(VDW )=889.056 E(ELEC)=-30134.729 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=87.823 | | 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)=-4907.203 E(kin)=13626.046 temperature=500.032 | | Etotal =-18533.248 grad(E)=34.533 E(BOND)=4245.882 E(ANGL)=3494.738 | | E(DIHE)=2530.988 E(IMPR)=337.573 E(VDW )=954.073 E(ELEC)=-30201.030 | | E(HARM)=0.000 E(CDIH)=22.165 E(NCS )=0.000 E(NOE )=82.363 | | 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)=22.227 E(kin)=67.361 temperature=2.472 | | Etotal =69.024 grad(E)=0.259 E(BOND)=44.045 E(ANGL)=51.501 | | E(DIHE)=10.569 E(IMPR)=15.375 E(VDW )=44.403 E(ELEC)=45.086 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=9.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3874.093 E(kin)=13640.747 temperature=500.571 | | Etotal =-17514.840 grad(E)=35.089 E(BOND)=4363.006 E(ANGL)=3547.997 | | E(DIHE)=2617.879 E(IMPR)=328.745 E(VDW )=1113.773 E(ELEC)=-29586.894 | | E(HARM)=0.000 E(CDIH)=24.526 E(NCS )=0.000 E(NOE )=76.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=980.589 E(kin)=76.154 temperature=2.795 | | Etotal =975.797 grad(E)=0.591 E(BOND)=134.400 E(ANGL)=82.441 | | E(DIHE)=128.067 E(IMPR)=22.132 E(VDW )=141.253 E(ELEC)=647.999 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=10.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4710.055 E(kin)=13611.347 temperature=499.493 | | Etotal =-18321.402 grad(E)=35.013 E(BOND)=4295.823 E(ANGL)=3535.004 | | E(DIHE)=2560.371 E(IMPR)=314.976 E(VDW )=808.220 E(ELEC)=-29919.632 | | E(HARM)=0.000 E(CDIH)=24.234 E(NCS )=0.000 E(NOE )=59.603 | | 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)=-4723.389 E(kin)=13601.719 temperature=499.139 | | Etotal =-18325.108 grad(E)=34.695 E(BOND)=4271.943 E(ANGL)=3519.590 | | E(DIHE)=2554.280 E(IMPR)=327.785 E(VDW )=913.325 E(ELEC)=-30015.855 | | E(HARM)=0.000 E(CDIH)=24.664 E(NCS )=0.000 E(NOE )=79.160 | | 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 50 steps ----------------------- | E(kin)+E(total)=89.808 E(kin)=78.728 temperature=2.889 | | Etotal =94.291 grad(E)=0.294 E(BOND)=45.554 E(ANGL)=56.164 | | E(DIHE)=13.248 E(IMPR)=14.066 E(VDW )=48.096 E(ELEC)=46.752 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=10.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3908.065 E(kin)=13639.186 temperature=500.514 | | Etotal =-17547.250 grad(E)=35.073 E(BOND)=4359.364 E(ANGL)=3546.861 | | E(DIHE)=2615.335 E(IMPR)=328.706 E(VDW )=1105.755 E(ELEC)=-29604.053 | | E(HARM)=0.000 E(CDIH)=24.531 E(NCS )=0.000 E(NOE )=76.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=975.251 E(kin)=76.642 temperature=2.812 | | Etotal =969.360 grad(E)=0.587 E(BOND)=133.200 E(ANGL)=81.742 | | E(DIHE)=126.125 E(IMPR)=21.867 E(VDW )=144.186 E(ELEC)=640.515 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=10.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4830.431 E(kin)=13572.481 temperature=498.066 | | Etotal =-18402.912 grad(E)=34.681 E(BOND)=4264.408 E(ANGL)=3497.559 | | E(DIHE)=2563.940 E(IMPR)=326.847 E(VDW )=918.260 E(ELEC)=-30070.713 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=82.511 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4782.522 E(kin)=13638.420 temperature=500.486 | | Etotal =-18420.942 grad(E)=34.621 E(BOND)=4252.722 E(ANGL)=3490.231 | | E(DIHE)=2565.770 E(IMPR)=315.175 E(VDW )=887.338 E(ELEC)=-30021.119 | | E(HARM)=0.000 E(CDIH)=22.064 E(NCS )=0.000 E(NOE )=66.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.401 E(kin)=59.455 temperature=2.182 | | Etotal =72.938 grad(E)=0.287 E(BOND)=41.391 E(ANGL)=46.674 | | E(DIHE)=10.019 E(IMPR)=8.589 E(VDW )=53.984 E(ELEC)=79.481 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=7.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3941.698 E(kin)=13639.156 temperature=500.513 | | Etotal =-17580.854 grad(E)=35.056 E(BOND)=4355.262 E(ANGL)=3544.683 | | E(DIHE)=2613.429 E(IMPR)=328.186 E(VDW )=1097.354 E(ELEC)=-29620.094 | | E(HARM)=0.000 E(CDIH)=24.436 E(NCS )=0.000 E(NOE )=75.890 | | 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 1300 steps ----------------------- | E(kin)+E(total)=971.022 E(kin)=76.053 temperature=2.791 | | Etotal =965.377 grad(E)=0.585 E(BOND)=132.463 E(ANGL)=81.407 | | E(DIHE)=124.058 E(IMPR)=21.665 E(VDW )=147.873 E(ELEC)=633.369 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=10.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4721.411 E(kin)=13599.319 temperature=499.051 | | Etotal =-18320.729 grad(E)=34.603 E(BOND)=4315.122 E(ANGL)=3482.421 | | E(DIHE)=2530.737 E(IMPR)=333.987 E(VDW )=903.129 E(ELEC)=-29988.987 | | E(HARM)=0.000 E(CDIH)=37.179 E(NCS )=0.000 E(NOE )=65.683 | | 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)=-4676.824 E(kin)=13612.009 temperature=499.517 | | Etotal =-18288.833 grad(E)=34.665 E(BOND)=4272.413 E(ANGL)=3539.184 | | E(DIHE)=2546.724 E(IMPR)=323.002 E(VDW )=948.679 E(ELEC)=-30012.243 | | E(HARM)=0.000 E(CDIH)=25.405 E(NCS )=0.000 E(NOE )=68.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.443 E(kin)=71.525 temperature=2.625 | | Etotal =75.339 grad(E)=0.273 E(BOND)=40.007 E(ANGL)=61.654 | | E(DIHE)=8.953 E(IMPR)=11.650 E(VDW )=35.713 E(ELEC)=35.109 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=4.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3968.925 E(kin)=13638.151 temperature=500.476 | | Etotal =-17607.075 grad(E)=35.041 E(BOND)=4352.194 E(ANGL)=3544.479 | | E(DIHE)=2610.958 E(IMPR)=327.994 E(VDW )=1091.848 E(ELEC)=-29634.618 | | E(HARM)=0.000 E(CDIH)=24.472 E(NCS )=0.000 E(NOE )=75.597 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=963.002 E(kin)=76.063 temperature=2.791 | | Etotal =956.830 grad(E)=0.581 E(BOND)=131.151 E(ANGL)=80.769 | | E(DIHE)=122.401 E(IMPR)=21.401 E(VDW )=147.960 E(ELEC)=625.962 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=10.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4897.826 E(kin)=13673.910 temperature=501.788 | | Etotal =-18571.736 grad(E)=34.256 E(BOND)=4197.540 E(ANGL)=3465.646 | | E(DIHE)=2486.845 E(IMPR)=338.635 E(VDW )=887.637 E(ELEC)=-30051.532 | | E(HARM)=0.000 E(CDIH)=20.163 E(NCS )=0.000 E(NOE )=83.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4835.627 E(kin)=13647.761 temperature=500.829 | | Etotal =-18483.388 grad(E)=34.560 E(BOND)=4253.841 E(ANGL)=3481.070 | | E(DIHE)=2504.948 E(IMPR)=326.628 E(VDW )=840.211 E(ELEC)=-29984.661 | | E(HARM)=0.000 E(CDIH)=24.364 E(NCS )=0.000 E(NOE )=70.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.787 E(kin)=51.179 temperature=1.878 | | Etotal =71.045 grad(E)=0.243 E(BOND)=40.225 E(ANGL)=53.183 | | E(DIHE)=16.014 E(IMPR)=9.824 E(VDW )=24.822 E(ELEC)=63.110 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=7.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3999.878 E(kin)=13638.494 temperature=500.489 | | Etotal =-17638.372 grad(E)=35.024 E(BOND)=4348.681 E(ANGL)=3542.214 | | E(DIHE)=2607.172 E(IMPR)=327.945 E(VDW )=1082.861 E(ELEC)=-29647.119 | | E(HARM)=0.000 E(CDIH)=24.468 E(NCS )=0.000 E(NOE )=75.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=959.298 E(kin)=75.337 temperature=2.765 | | Etotal =953.652 grad(E)=0.580 E(BOND)=130.297 E(ANGL)=80.809 | | E(DIHE)=121.832 E(IMPR)=21.098 E(VDW )=152.686 E(ELEC)=618.221 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=10.815 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1083373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4675.074 E(kin)=13613.476 temperature=499.571 | | Etotal =-18288.550 grad(E)=34.739 E(BOND)=4242.714 E(ANGL)=3484.432 | | E(DIHE)=2517.609 E(IMPR)=336.951 E(VDW )=938.153 E(ELEC)=-29897.939 | | E(HARM)=0.000 E(CDIH)=30.675 E(NCS )=0.000 E(NOE )=58.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4807.240 E(kin)=13597.288 temperature=498.977 | | Etotal =-18404.528 grad(E)=34.588 E(BOND)=4253.213 E(ANGL)=3454.176 | | E(DIHE)=2499.496 E(IMPR)=330.447 E(VDW )=912.841 E(ELEC)=-29949.007 | | E(HARM)=0.000 E(CDIH)=23.334 E(NCS )=0.000 E(NOE )=70.973 | | 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)=77.668 E(kin)=55.005 temperature=2.019 | | Etotal =98.079 grad(E)=0.163 E(BOND)=46.351 E(ANGL)=35.996 | | E(DIHE)=17.574 E(IMPR)=7.416 E(VDW )=21.039 E(ELEC)=55.863 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=7.619 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-4027.718 E(kin)=13637.073 temperature=500.437 | | Etotal =-17664.791 grad(E)=35.009 E(BOND)=4345.389 E(ANGL)=3539.179 | | E(DIHE)=2603.459 E(IMPR)=328.031 E(VDW )=1076.998 E(ELEC)=-29657.529 | | E(HARM)=0.000 E(CDIH)=24.429 E(NCS )=0.000 E(NOE )=75.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=954.165 E(kin)=75.105 temperature=2.756 | | Etotal =947.611 grad(E)=0.576 E(BOND)=129.497 E(ANGL)=81.287 | | E(DIHE)=121.359 E(IMPR)=20.782 E(VDW )=153.254 E(ELEC)=610.049 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=10.751 | | 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 1081948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4759.754 E(kin)=13706.910 temperature=502.999 | | Etotal =-18466.664 grad(E)=34.222 E(BOND)=4206.617 E(ANGL)=3392.936 | | E(DIHE)=2527.218 E(IMPR)=300.685 E(VDW )=815.220 E(ELEC)=-29816.171 | | E(HARM)=0.000 E(CDIH)=24.171 E(NCS )=0.000 E(NOE )=82.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4758.303 E(kin)=13636.842 temperature=500.428 | | Etotal =-18395.146 grad(E)=34.547 E(BOND)=4249.888 E(ANGL)=3502.494 | | E(DIHE)=2532.909 E(IMPR)=321.923 E(VDW )=874.046 E(ELEC)=-29969.426 | | E(HARM)=0.000 E(CDIH)=23.322 E(NCS )=0.000 E(NOE )=69.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.808 E(kin)=67.966 temperature=2.494 | | Etotal =65.183 grad(E)=0.210 E(BOND)=55.068 E(ANGL)=45.364 | | E(DIHE)=16.164 E(IMPR)=8.820 E(VDW )=27.825 E(ELEC)=53.355 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=8.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4052.071 E(kin)=13637.065 temperature=500.436 | | Etotal =-17689.137 grad(E)=34.993 E(BOND)=4342.206 E(ANGL)=3537.956 | | E(DIHE)=2601.108 E(IMPR)=327.828 E(VDW )=1070.233 E(ELEC)=-29667.926 | | E(HARM)=0.000 E(CDIH)=24.392 E(NCS )=0.000 E(NOE )=75.067 | | 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 1500 steps ----------------------- | E(kin)+E(total)=947.269 E(kin)=74.878 temperature=2.748 | | Etotal =940.938 grad(E)=0.574 E(BOND)=128.862 E(ANGL)=80.618 | | E(DIHE)=120.025 E(IMPR)=20.525 E(VDW )=155.103 E(ELEC)=602.481 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=10.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4635.260 E(kin)=13693.251 temperature=502.498 | | Etotal =-18328.511 grad(E)=34.264 E(BOND)=4257.366 E(ANGL)=3476.183 | | E(DIHE)=2511.692 E(IMPR)=330.302 E(VDW )=811.741 E(ELEC)=-29788.645 | | E(HARM)=0.000 E(CDIH)=12.682 E(NCS )=0.000 E(NOE )=60.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4698.479 E(kin)=13608.746 temperature=499.397 | | Etotal =-18307.224 grad(E)=34.666 E(BOND)=4256.753 E(ANGL)=3484.215 | | E(DIHE)=2516.928 E(IMPR)=320.006 E(VDW )=824.628 E(ELEC)=-29797.174 | | E(HARM)=0.000 E(CDIH)=20.133 E(NCS )=0.000 E(NOE )=67.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.944 E(kin)=48.271 temperature=1.771 | | Etotal =71.380 grad(E)=0.215 E(BOND)=44.008 E(ANGL)=51.874 | | E(DIHE)=18.160 E(IMPR)=8.993 E(VDW )=26.891 E(ELEC)=46.406 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=10.391 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4072.923 E(kin)=13636.152 temperature=500.403 | | Etotal =-17709.075 grad(E)=34.983 E(BOND)=4339.449 E(ANGL)=3536.222 | | E(DIHE)=2598.392 E(IMPR)=327.576 E(VDW )=1062.310 E(ELEC)=-29672.095 | | E(HARM)=0.000 E(CDIH)=24.255 E(NCS )=0.000 E(NOE )=74.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=938.887 E(kin)=74.338 temperature=2.728 | | Etotal =932.145 grad(E)=0.569 E(BOND)=127.907 E(ANGL)=80.415 | | E(DIHE)=119.051 E(IMPR)=20.303 E(VDW )=158.705 E(ELEC)=593.183 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=10.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4615.414 E(kin)=13686.026 temperature=502.233 | | Etotal =-18301.440 grad(E)=34.592 E(BOND)=4301.020 E(ANGL)=3422.256 | | E(DIHE)=2527.420 E(IMPR)=322.891 E(VDW )=741.047 E(ELEC)=-29710.027 | | E(HARM)=0.000 E(CDIH)=24.425 E(NCS )=0.000 E(NOE )=69.528 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4624.078 E(kin)=13624.443 temperature=499.973 | | Etotal =-18248.522 grad(E)=34.783 E(BOND)=4276.085 E(ANGL)=3512.479 | | E(DIHE)=2509.593 E(IMPR)=325.186 E(VDW )=750.295 E(ELEC)=-29708.066 | | E(HARM)=0.000 E(CDIH)=23.927 E(NCS )=0.000 E(NOE )=61.979 | | 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)=20.663 E(kin)=51.782 temperature=1.900 | | Etotal =56.490 grad(E)=0.246 E(BOND)=44.116 E(ANGL)=51.242 | | E(DIHE)=8.298 E(IMPR)=9.761 E(VDW )=21.151 E(ELEC)=25.598 | | E(HARM)=0.000 E(CDIH)=7.335 E(NCS )=0.000 E(NOE )=4.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4090.147 E(kin)=13635.786 temperature=500.389 | | Etotal =-17725.933 grad(E)=34.977 E(BOND)=4337.469 E(ANGL)=3535.480 | | E(DIHE)=2595.617 E(IMPR)=327.501 E(VDW )=1052.560 E(ELEC)=-29673.219 | | E(HARM)=0.000 E(CDIH)=24.245 E(NCS )=0.000 E(NOE )=74.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=929.070 E(kin)=73.765 temperature=2.707 | | Etotal =922.308 grad(E)=0.562 E(BOND)=126.615 E(ANGL)=79.773 | | E(DIHE)=118.200 E(IMPR)=20.062 E(VDW )=165.413 E(ELEC)=583.892 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=10.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4665.432 E(kin)=13711.938 temperature=503.184 | | Etotal =-18377.370 grad(E)=34.581 E(BOND)=4294.952 E(ANGL)=3452.956 | | E(DIHE)=2554.049 E(IMPR)=329.876 E(VDW )=762.918 E(ELEC)=-29866.446 | | E(HARM)=0.000 E(CDIH)=23.746 E(NCS )=0.000 E(NOE )=70.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4632.529 E(kin)=13631.693 temperature=500.239 | | Etotal =-18264.222 grad(E)=34.807 E(BOND)=4285.354 E(ANGL)=3508.879 | | E(DIHE)=2538.700 E(IMPR)=334.803 E(VDW )=779.951 E(ELEC)=-29806.705 | | E(HARM)=0.000 E(CDIH)=24.770 E(NCS )=0.000 E(NOE )=70.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.904 E(kin)=73.517 temperature=2.698 | | Etotal =79.365 grad(E)=0.325 E(BOND)=46.023 E(ANGL)=55.780 | | E(DIHE)=11.344 E(IMPR)=10.745 E(VDW )=30.130 E(ELEC)=50.479 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=4.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4106.583 E(kin)=13635.662 temperature=500.385 | | Etotal =-17742.244 grad(E)=34.972 E(BOND)=4335.890 E(ANGL)=3534.674 | | E(DIHE)=2593.892 E(IMPR)=327.722 E(VDW )=1044.299 E(ELEC)=-29677.264 | | E(HARM)=0.000 E(CDIH)=24.261 E(NCS )=0.000 E(NOE )=74.282 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=919.610 E(kin)=73.761 temperature=2.707 | | Etotal =913.006 grad(E)=0.557 E(BOND)=125.257 E(ANGL)=79.284 | | E(DIHE)=116.820 E(IMPR)=19.884 E(VDW )=169.539 E(ELEC)=575.499 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=10.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078405 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4757.854 E(kin)=13550.570 temperature=497.262 | | Etotal =-18308.424 grad(E)=35.026 E(BOND)=4253.071 E(ANGL)=3569.537 | | E(DIHE)=2505.477 E(IMPR)=326.763 E(VDW )=775.511 E(ELEC)=-29833.681 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=73.699 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4760.197 E(kin)=13634.428 temperature=500.340 | | Etotal =-18394.625 grad(E)=34.752 E(BOND)=4268.642 E(ANGL)=3492.824 | | E(DIHE)=2535.031 E(IMPR)=324.296 E(VDW )=803.651 E(ELEC)=-29927.300 | | E(HARM)=0.000 E(CDIH)=27.102 E(NCS )=0.000 E(NOE )=81.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.168 E(kin)=53.858 temperature=1.976 | | Etotal =55.523 grad(E)=0.260 E(BOND)=40.298 E(ANGL)=61.518 | | E(DIHE)=18.875 E(IMPR)=6.422 E(VDW )=32.697 E(ELEC)=45.827 | | E(HARM)=0.000 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4125.807 E(kin)=13635.626 temperature=500.383 | | Etotal =-17761.432 grad(E)=34.965 E(BOND)=4333.912 E(ANGL)=3533.443 | | E(DIHE)=2592.161 E(IMPR)=327.621 E(VDW )=1037.221 E(ELEC)=-29684.618 | | E(HARM)=0.000 E(CDIH)=24.344 E(NCS )=0.000 E(NOE )=74.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=912.706 E(kin)=73.253 temperature=2.688 | | Etotal =906.257 grad(E)=0.552 E(BOND)=124.116 E(ANGL)=79.135 | | E(DIHE)=115.563 E(IMPR)=19.629 E(VDW )=171.996 E(ELEC)=568.599 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=10.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4550.140 E(kin)=13528.761 temperature=496.462 | | Etotal =-18078.901 grad(E)=35.267 E(BOND)=4253.926 E(ANGL)=3531.353 | | E(DIHE)=2543.868 E(IMPR)=338.172 E(VDW )=855.258 E(ELEC)=-29721.867 | | E(HARM)=0.000 E(CDIH)=22.844 E(NCS )=0.000 E(NOE )=97.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4655.995 E(kin)=13600.637 temperature=499.100 | | Etotal =-18256.633 grad(E)=34.845 E(BOND)=4282.364 E(ANGL)=3469.145 | | E(DIHE)=2518.779 E(IMPR)=336.649 E(VDW )=862.003 E(ELEC)=-29820.349 | | E(HARM)=0.000 E(CDIH)=24.649 E(NCS )=0.000 E(NOE )=70.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.910 E(kin)=81.133 temperature=2.977 | | Etotal =101.431 grad(E)=0.451 E(BOND)=56.881 E(ANGL)=61.232 | | E(DIHE)=14.078 E(IMPR)=3.444 E(VDW )=47.961 E(ELEC)=41.730 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=11.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4140.955 E(kin)=13634.626 temperature=500.347 | | Etotal =-17775.581 grad(E)=34.962 E(BOND)=4332.439 E(ANGL)=3531.606 | | E(DIHE)=2590.065 E(IMPR)=327.879 E(VDW )=1032.215 E(ELEC)=-29688.496 | | E(HARM)=0.000 E(CDIH)=24.353 E(NCS )=0.000 E(NOE )=74.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=903.939 E(kin)=73.721 temperature=2.705 | | Etotal =897.183 grad(E)=0.550 E(BOND)=123.008 E(ANGL)=79.406 | | E(DIHE)=114.580 E(IMPR)=19.413 E(VDW )=172.207 E(ELEC)=560.917 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=10.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1077357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4505.339 E(kin)=13562.780 temperature=497.710 | | Etotal =-18068.119 grad(E)=35.058 E(BOND)=4250.339 E(ANGL)=3528.618 | | E(DIHE)=2516.217 E(IMPR)=350.285 E(VDW )=797.961 E(ELEC)=-29589.480 | | E(HARM)=0.000 E(CDIH)=14.737 E(NCS )=0.000 E(NOE )=63.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4616.225 E(kin)=13619.780 temperature=499.802 | | Etotal =-18236.005 grad(E)=34.793 E(BOND)=4283.265 E(ANGL)=3483.797 | | E(DIHE)=2527.130 E(IMPR)=339.652 E(VDW )=793.359 E(ELEC)=-29759.337 | | E(HARM)=0.000 E(CDIH)=25.610 E(NCS )=0.000 E(NOE )=70.519 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.338 E(kin)=80.308 temperature=2.947 | | Etotal =93.912 grad(E)=0.285 E(BOND)=54.899 E(ANGL)=58.366 | | E(DIHE)=9.547 E(IMPR)=9.633 E(VDW )=35.457 E(ELEC)=46.259 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4154.157 E(kin)=13634.214 temperature=500.332 | | Etotal =-17788.370 grad(E)=34.957 E(BOND)=4331.073 E(ANGL)=3530.278 | | E(DIHE)=2588.316 E(IMPR)=328.206 E(VDW )=1025.580 E(ELEC)=-29690.464 | | E(HARM)=0.000 E(CDIH)=24.388 E(NCS )=0.000 E(NOE )=74.252 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=894.744 E(kin)=73.952 temperature=2.714 | | Etotal =888.002 grad(E)=0.545 E(BOND)=121.900 E(ANGL)=79.287 | | E(DIHE)=113.460 E(IMPR)=19.306 E(VDW )=174.377 E(ELEC)=553.248 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=10.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4574.694 E(kin)=13631.134 temperature=500.219 | | Etotal =-18205.828 grad(E)=34.905 E(BOND)=4266.282 E(ANGL)=3523.668 | | E(DIHE)=2510.180 E(IMPR)=338.652 E(VDW )=813.846 E(ELEC)=-29759.873 | | E(HARM)=0.000 E(CDIH)=20.684 E(NCS )=0.000 E(NOE )=80.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4583.936 E(kin)=13634.883 temperature=500.356 | | Etotal =-18218.819 grad(E)=34.796 E(BOND)=4271.231 E(ANGL)=3531.123 | | E(DIHE)=2512.117 E(IMPR)=349.647 E(VDW )=816.517 E(ELEC)=-29792.673 | | E(HARM)=0.000 E(CDIH)=22.807 E(NCS )=0.000 E(NOE )=70.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.148 E(kin)=60.934 temperature=2.236 | | Etotal =61.987 grad(E)=0.155 E(BOND)=51.451 E(ANGL)=33.303 | | E(DIHE)=8.971 E(IMPR)=5.795 E(VDW )=70.732 E(ELEC)=91.122 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=14.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4165.772 E(kin)=13634.232 temperature=500.332 | | Etotal =-17800.004 grad(E)=34.953 E(BOND)=4329.456 E(ANGL)=3530.301 | | E(DIHE)=2586.257 E(IMPR)=328.786 E(VDW )=1019.930 E(ELEC)=-29693.226 | | E(HARM)=0.000 E(CDIH)=24.345 E(NCS )=0.000 E(NOE )=74.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=885.345 E(kin)=73.631 temperature=2.702 | | Etotal =878.756 grad(E)=0.539 E(BOND)=120.929 E(ANGL)=78.400 | | E(DIHE)=112.606 E(IMPR)=19.382 E(VDW )=175.699 E(ELEC)=546.178 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=10.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4548.632 E(kin)=13675.222 temperature=501.837 | | Etotal =-18223.854 grad(E)=35.120 E(BOND)=4360.496 E(ANGL)=3428.810 | | E(DIHE)=2547.356 E(IMPR)=333.197 E(VDW )=732.045 E(ELEC)=-29709.084 | | E(HARM)=0.000 E(CDIH)=27.102 E(NCS )=0.000 E(NOE )=56.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4532.105 E(kin)=13625.219 temperature=500.002 | | Etotal =-18157.323 grad(E)=34.809 E(BOND)=4278.225 E(ANGL)=3515.381 | | E(DIHE)=2537.893 E(IMPR)=344.777 E(VDW )=819.346 E(ELEC)=-29746.473 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=72.131 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.754 E(kin)=73.122 temperature=2.683 | | Etotal =78.967 grad(E)=0.166 E(BOND)=46.878 E(ANGL)=51.855 | | E(DIHE)=11.050 E(IMPR)=8.270 E(VDW )=40.312 E(ELEC)=56.096 | | E(HARM)=0.000 E(CDIH)=5.655 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4175.413 E(kin)=13633.994 temperature=500.324 | | Etotal =-17809.407 grad(E)=34.949 E(BOND)=4328.108 E(ANGL)=3529.908 | | E(DIHE)=2584.984 E(IMPR)=329.207 E(VDW )=1014.651 E(ELEC)=-29694.628 | | E(HARM)=0.000 E(CDIH)=24.267 E(NCS )=0.000 E(NOE )=74.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=875.615 E(kin)=73.631 temperature=2.702 | | Etotal =869.095 grad(E)=0.533 E(BOND)=119.850 E(ANGL)=77.854 | | E(DIHE)=111.399 E(IMPR)=19.342 E(VDW )=176.441 E(ELEC)=539.087 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=10.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4470.055 E(kin)=13542.172 temperature=496.954 | | Etotal =-18012.227 grad(E)=35.071 E(BOND)=4331.968 E(ANGL)=3544.507 | | E(DIHE)=2514.452 E(IMPR)=352.305 E(VDW )=659.444 E(ELEC)=-29506.385 | | E(HARM)=0.000 E(CDIH)=22.852 E(NCS )=0.000 E(NOE )=68.630 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4584.693 E(kin)=13610.791 temperature=499.472 | | Etotal =-18195.484 grad(E)=34.789 E(BOND)=4271.932 E(ANGL)=3519.374 | | E(DIHE)=2518.627 E(IMPR)=349.804 E(VDW )=737.130 E(ELEC)=-29683.782 | | E(HARM)=0.000 E(CDIH)=23.264 E(NCS )=0.000 E(NOE )=68.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.712 E(kin)=60.794 temperature=2.231 | | Etotal =85.352 grad(E)=0.169 E(BOND)=55.459 E(ANGL)=43.119 | | E(DIHE)=7.482 E(IMPR)=6.645 E(VDW )=51.793 E(ELEC)=99.415 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4185.907 E(kin)=13633.399 temperature=500.302 | | Etotal =-17819.307 grad(E)=34.945 E(BOND)=4326.667 E(ANGL)=3529.638 | | E(DIHE)=2583.283 E(IMPR)=329.735 E(VDW )=1007.535 E(ELEC)=-29694.350 | | E(HARM)=0.000 E(CDIH)=24.242 E(NCS )=0.000 E(NOE )=73.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=866.769 E(kin)=73.422 temperature=2.694 | | Etotal =860.157 grad(E)=0.527 E(BOND)=118.968 E(ANGL)=77.177 | | E(DIHE)=110.467 E(IMPR)=19.397 E(VDW )=179.794 E(ELEC)=532.372 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=10.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4478.171 E(kin)=13617.869 temperature=499.732 | | Etotal =-18096.040 grad(E)=34.855 E(BOND)=4299.968 E(ANGL)=3474.754 | | E(DIHE)=2530.988 E(IMPR)=325.410 E(VDW )=851.621 E(ELEC)=-29668.149 | | E(HARM)=0.000 E(CDIH)=17.873 E(NCS )=0.000 E(NOE )=71.495 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4424.880 E(kin)=13627.367 temperature=500.080 | | Etotal =-18052.247 grad(E)=34.930 E(BOND)=4290.713 E(ANGL)=3516.739 | | E(DIHE)=2526.636 E(IMPR)=341.961 E(VDW )=783.292 E(ELEC)=-29603.033 | | E(HARM)=0.000 E(CDIH)=27.652 E(NCS )=0.000 E(NOE )=63.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.687 E(kin)=72.743 temperature=2.669 | | Etotal =82.948 grad(E)=0.153 E(BOND)=45.295 E(ANGL)=56.621 | | E(DIHE)=12.989 E(IMPR)=9.816 E(VDW )=60.388 E(ELEC)=44.711 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=6.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4191.881 E(kin)=13633.249 temperature=500.296 | | Etotal =-17825.130 grad(E)=34.944 E(BOND)=4325.768 E(ANGL)=3529.316 | | E(DIHE)=2581.867 E(IMPR)=330.040 E(VDW )=1001.929 E(ELEC)=-29692.067 | | E(HARM)=0.000 E(CDIH)=24.327 E(NCS )=0.000 E(NOE )=73.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=856.718 E(kin)=73.411 temperature=2.694 | | Etotal =850.216 grad(E)=0.521 E(BOND)=117.823 E(ANGL)=76.757 | | E(DIHE)=109.454 E(IMPR)=19.311 E(VDW )=181.204 E(ELEC)=525.916 | | E(HARM)=0.000 E(CDIH)=6.040 E(NCS )=0.000 E(NOE )=10.814 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9142 SELRPN: 0 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.06602 0.01449 -0.02906 ang. mom. [amu A/ps] : -81544.65871 127310.92481-305469.01201 kin. ener. [Kcal/mol] : 2.95670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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 22014 exclusions, 7197 interactions(1-4) and 14817 GB exclusions NBONDS: found 1076348 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)=-2784.787 E(kin)=13471.131 temperature=494.347 | | Etotal =-16255.918 grad(E)=34.427 E(BOND)=4231.246 E(ANGL)=3566.109 | | E(DIHE)=4218.313 E(IMPR)=455.574 E(VDW )=851.621 E(ELEC)=-29668.149 | | E(HARM)=0.000 E(CDIH)=17.873 E(NCS )=0.000 E(NOE )=71.495 | | 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 1076410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2771.417 E(kin)=13598.484 temperature=499.021 | | Etotal =-16369.901 grad(E)=35.197 E(BOND)=4303.857 E(ANGL)=3590.374 | | E(DIHE)=4015.180 E(IMPR)=405.241 E(VDW )=729.483 E(ELEC)=-29533.702 | | E(HARM)=0.000 E(CDIH)=31.598 E(NCS )=0.000 E(NOE )=88.067 | | 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)=-2706.400 E(kin)=13627.403 temperature=500.082 | | Etotal =-16333.804 grad(E)=35.172 E(BOND)=4315.014 E(ANGL)=3627.793 | | E(DIHE)=4044.254 E(IMPR)=427.608 E(VDW )=827.538 E(ELEC)=-29675.844 | | E(HARM)=0.000 E(CDIH)=26.779 E(NCS )=0.000 E(NOE )=73.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.895 E(kin)=107.251 temperature=3.936 | | Etotal =119.163 grad(E)=0.326 E(BOND)=68.313 E(ANGL)=50.247 | | E(DIHE)=57.364 E(IMPR)=15.190 E(VDW )=50.041 E(ELEC)=49.830 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=9.778 | | 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 1075971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2883.400 E(kin)=13712.830 temperature=503.217 | | Etotal =-16596.229 grad(E)=35.304 E(BOND)=4281.146 E(ANGL)=3599.837 | | E(DIHE)=3994.510 E(IMPR)=416.049 E(VDW )=931.413 E(ELEC)=-29924.453 | | E(HARM)=0.000 E(CDIH)=19.412 E(NCS )=0.000 E(NOE )=85.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2811.234 E(kin)=13644.642 temperature=500.714 | | Etotal =-16455.875 grad(E)=35.098 E(BOND)=4287.166 E(ANGL)=3638.751 | | E(DIHE)=3990.671 E(IMPR)=410.010 E(VDW )=763.442 E(ELEC)=-29650.251 | | E(HARM)=0.000 E(CDIH)=24.448 E(NCS )=0.000 E(NOE )=79.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.276 E(kin)=82.832 temperature=3.040 | | Etotal =86.454 grad(E)=0.270 E(BOND)=74.988 E(ANGL)=48.991 | | E(DIHE)=13.231 E(IMPR)=9.776 E(VDW )=63.969 E(ELEC)=108.274 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2758.817 E(kin)=13636.023 temperature=500.398 | | Etotal =-16394.839 grad(E)=35.135 E(BOND)=4301.090 E(ANGL)=3633.272 | | E(DIHE)=4017.462 E(IMPR)=418.809 E(VDW )=795.490 E(ELEC)=-29663.048 | | E(HARM)=0.000 E(CDIH)=25.614 E(NCS )=0.000 E(NOE )=76.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=71.208 E(kin)=96.210 temperature=3.531 | | Etotal =120.675 grad(E)=0.302 E(BOND)=73.067 E(ANGL)=49.925 | | E(DIHE)=49.504 E(IMPR)=15.511 E(VDW )=65.766 E(ELEC)=85.246 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=9.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2868.241 E(kin)=13621.375 temperature=499.861 | | Etotal =-16489.615 grad(E)=35.064 E(BOND)=4169.756 E(ANGL)=3711.423 | | E(DIHE)=3991.548 E(IMPR)=413.026 E(VDW )=842.959 E(ELEC)=-29723.393 | | E(HARM)=0.000 E(CDIH)=21.575 E(NCS )=0.000 E(NOE )=83.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2917.133 E(kin)=13619.214 temperature=499.781 | | Etotal =-16536.347 grad(E)=35.068 E(BOND)=4296.322 E(ANGL)=3597.697 | | E(DIHE)=3987.332 E(IMPR)=406.097 E(VDW )=928.743 E(ELEC)=-29851.884 | | E(HARM)=0.000 E(CDIH)=26.223 E(NCS )=0.000 E(NOE )=73.123 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.183 E(kin)=60.022 temperature=2.203 | | Etotal =64.918 grad(E)=0.134 E(BOND)=55.301 E(ANGL)=43.421 | | E(DIHE)=24.768 E(IMPR)=7.151 E(VDW )=42.582 E(ELEC)=55.786 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=9.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2811.589 E(kin)=13630.420 temperature=500.192 | | Etotal =-16442.009 grad(E)=35.113 E(BOND)=4299.501 E(ANGL)=3621.414 | | E(DIHE)=4007.419 E(IMPR)=414.572 E(VDW )=839.908 E(ELEC)=-29725.993 | | E(HARM)=0.000 E(CDIH)=25.817 E(NCS )=0.000 E(NOE )=75.355 | | 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 150 steps ----------------------- | E(kin)+E(total)=96.094 E(kin)=86.224 temperature=3.164 | | Etotal =124.752 grad(E)=0.260 E(BOND)=67.703 E(ANGL)=50.709 | | E(DIHE)=45.166 E(IMPR)=14.606 E(VDW )=86.219 E(ELEC)=117.500 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=9.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1074697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3022.147 E(kin)=13665.937 temperature=501.496 | | Etotal =-16688.084 grad(E)=34.745 E(BOND)=4177.274 E(ANGL)=3561.969 | | E(DIHE)=3974.031 E(IMPR)=396.288 E(VDW )=790.640 E(ELEC)=-29695.865 | | E(HARM)=0.000 E(CDIH)=33.753 E(NCS )=0.000 E(NOE )=73.826 | | 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)=-2935.400 E(kin)=13645.627 temperature=500.751 | | Etotal =-16581.027 grad(E)=35.015 E(BOND)=4289.989 E(ANGL)=3564.772 | | E(DIHE)=3980.218 E(IMPR)=404.826 E(VDW )=802.985 E(ELEC)=-29727.162 | | E(HARM)=0.000 E(CDIH)=24.576 E(NCS )=0.000 E(NOE )=78.768 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.752 E(kin)=58.213 temperature=2.136 | | Etotal =75.078 grad(E)=0.200 E(BOND)=74.626 E(ANGL)=39.353 | | E(DIHE)=13.553 E(IMPR)=10.992 E(VDW )=14.223 E(ELEC)=38.901 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2842.542 E(kin)=13634.221 temperature=500.332 | | Etotal =-16476.763 grad(E)=35.089 E(BOND)=4297.123 E(ANGL)=3607.253 | | E(DIHE)=4000.619 E(IMPR)=412.135 E(VDW )=830.677 E(ELEC)=-29726.285 | | E(HARM)=0.000 E(CDIH)=25.507 E(NCS )=0.000 E(NOE )=76.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.951 E(kin)=80.414 temperature=2.951 | | Etotal =129.248 grad(E)=0.250 E(BOND)=69.620 E(ANGL)=54.011 | | E(DIHE)=41.408 E(IMPR)=14.423 E(VDW )=76.691 E(ELEC)=103.601 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=8.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.03859 0.01399 0.01083 ang. mom. [amu A/ps] :-273317.05223-338087.58092-309317.82006 kin. ener. [Kcal/mol] : 0.98421 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-3558.009 E(kin)=12949.613 temperature=475.209 | | Etotal =-16507.622 grad(E)=34.306 E(BOND)=4108.647 E(ANGL)=3652.543 | | E(DIHE)=3974.031 E(IMPR)=554.804 E(VDW )=790.640 E(ELEC)=-29695.865 | | E(HARM)=0.000 E(CDIH)=33.753 E(NCS )=0.000 E(NOE )=73.826 | | 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 1074973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4146.068 E(kin)=13004.160 temperature=477.211 | | Etotal =-17150.228 grad(E)=34.210 E(BOND)=4072.299 E(ANGL)=3464.109 | | E(DIHE)=3946.452 E(IMPR)=463.287 E(VDW )=605.186 E(ELEC)=-29785.545 | | E(HARM)=0.000 E(CDIH)=15.345 E(NCS )=0.000 E(NOE )=68.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3895.986 E(kin)=13019.545 temperature=477.775 | | Etotal =-16915.530 grad(E)=34.213 E(BOND)=4158.322 E(ANGL)=3445.403 | | E(DIHE)=3949.921 E(IMPR)=488.736 E(VDW )=729.161 E(ELEC)=-29780.828 | | E(HARM)=0.000 E(CDIH)=21.230 E(NCS )=0.000 E(NOE )=72.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.516 E(kin)=66.184 temperature=2.429 | | Etotal =183.465 grad(E)=0.264 E(BOND)=67.317 E(ANGL)=68.672 | | E(DIHE)=12.999 E(IMPR)=26.392 E(VDW )=78.807 E(ELEC)=62.405 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4339.825 E(kin)=12937.924 temperature=474.780 | | Etotal =-17277.749 grad(E)=34.019 E(BOND)=4094.856 E(ANGL)=3388.324 | | E(DIHE)=3948.937 E(IMPR)=476.427 E(VDW )=751.087 E(ELEC)=-30033.079 | | E(HARM)=0.000 E(CDIH)=16.590 E(NCS )=0.000 E(NOE )=79.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4298.263 E(kin)=12965.434 temperature=475.790 | | Etotal =-17263.697 grad(E)=33.963 E(BOND)=4111.614 E(ANGL)=3357.422 | | E(DIHE)=3942.694 E(IMPR)=448.306 E(VDW )=733.775 E(ELEC)=-29955.402 | | E(HARM)=0.000 E(CDIH)=21.568 E(NCS )=0.000 E(NOE )=76.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.565 E(kin)=55.077 temperature=2.021 | | Etotal =67.028 grad(E)=0.144 E(BOND)=67.714 E(ANGL)=42.339 | | E(DIHE)=11.023 E(IMPR)=14.881 E(VDW )=40.999 E(ELEC)=74.271 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4097.124 E(kin)=12992.489 temperature=476.782 | | Etotal =-17089.614 grad(E)=34.088 E(BOND)=4134.968 E(ANGL)=3401.413 | | E(DIHE)=3946.308 E(IMPR)=468.521 E(VDW )=731.468 E(ELEC)=-29868.115 | | E(HARM)=0.000 E(CDIH)=21.399 E(NCS )=0.000 E(NOE )=74.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.967 E(kin)=66.625 temperature=2.445 | | Etotal =222.219 grad(E)=0.247 E(BOND)=71.441 E(ANGL)=72.038 | | E(DIHE)=12.582 E(IMPR)=29.456 E(VDW )=62.857 E(ELEC)=111.015 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=5.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4380.731 E(kin)=12986.131 temperature=476.549 | | Etotal =-17366.862 grad(E)=33.685 E(BOND)=4061.235 E(ANGL)=3378.642 | | E(DIHE)=3952.945 E(IMPR)=448.831 E(VDW )=915.154 E(ELEC)=-30221.815 | | E(HARM)=0.000 E(CDIH)=26.852 E(NCS )=0.000 E(NOE )=71.294 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4287.026 E(kin)=12949.311 temperature=475.198 | | Etotal =-17236.336 grad(E)=33.926 E(BOND)=4112.749 E(ANGL)=3370.893 | | E(DIHE)=3956.432 E(IMPR)=470.566 E(VDW )=851.419 E(ELEC)=-30093.090 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=71.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.511 E(kin)=63.411 temperature=2.327 | | Etotal =85.821 grad(E)=0.176 E(BOND)=57.855 E(ANGL)=67.358 | | E(DIHE)=15.565 E(IMPR)=12.740 E(VDW )=80.974 E(ELEC)=155.666 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=6.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4160.425 E(kin)=12978.096 temperature=476.254 | | Etotal =-17138.521 grad(E)=34.034 E(BOND)=4127.561 E(ANGL)=3391.239 | | E(DIHE)=3949.682 E(IMPR)=469.203 E(VDW )=771.452 E(ELEC)=-29943.107 | | E(HARM)=0.000 E(CDIH)=21.869 E(NCS )=0.000 E(NOE )=73.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.373 E(kin)=68.658 temperature=2.520 | | Etotal =200.399 grad(E)=0.238 E(BOND)=68.029 E(ANGL)=71.965 | | E(DIHE)=14.459 E(IMPR)=25.168 E(VDW )=89.538 E(ELEC)=165.955 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=6.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4411.233 E(kin)=12939.150 temperature=474.825 | | Etotal =-17350.384 grad(E)=33.754 E(BOND)=4088.799 E(ANGL)=3328.268 | | E(DIHE)=3953.495 E(IMPR)=467.074 E(VDW )=887.252 E(ELEC)=-30180.275 | | E(HARM)=0.000 E(CDIH)=23.964 E(NCS )=0.000 E(NOE )=81.039 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4331.813 E(kin)=12946.570 temperature=475.097 | | Etotal =-17278.383 grad(E)=33.883 E(BOND)=4113.392 E(ANGL)=3397.193 | | E(DIHE)=3943.941 E(IMPR)=464.109 E(VDW )=923.850 E(ELEC)=-30221.534 | | E(HARM)=0.000 E(CDIH)=22.662 E(NCS )=0.000 E(NOE )=78.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.307 E(kin)=54.521 temperature=2.001 | | Etotal =73.193 grad(E)=0.151 E(BOND)=52.308 E(ANGL)=47.990 | | E(DIHE)=7.278 E(IMPR)=12.015 E(VDW )=28.984 E(ELEC)=55.423 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=10.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4203.272 E(kin)=12970.215 temperature=475.965 | | Etotal =-17173.487 grad(E)=33.996 E(BOND)=4124.019 E(ANGL)=3392.728 | | E(DIHE)=3948.247 E(IMPR)=467.929 E(VDW )=809.551 E(ELEC)=-30012.714 | | E(HARM)=0.000 E(CDIH)=22.067 E(NCS )=0.000 E(NOE )=74.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.974 E(kin)=66.820 temperature=2.452 | | Etotal =187.422 grad(E)=0.229 E(BOND)=64.751 E(ANGL)=66.833 | | E(DIHE)=13.275 E(IMPR)=22.717 E(VDW )=102.847 E(ELEC)=189.629 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=7.740 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.04824 -0.00593 0.00891 ang. mom. [amu A/ps] : 276858.87838 -25595.43311 -21434.63471 kin. ener. [Kcal/mol] : 1.33397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-4912.734 E(kin)=12229.425 temperature=448.780 | | Etotal =-17142.159 grad(E)=33.378 E(BOND)=4020.410 E(ANGL)=3418.052 | | E(DIHE)=3953.495 E(IMPR)=653.904 E(VDW )=887.252 E(ELEC)=-30180.275 | | E(HARM)=0.000 E(CDIH)=23.964 E(NCS )=0.000 E(NOE )=81.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1080029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5434.432 E(kin)=12294.940 temperature=451.185 | | Etotal =-17729.372 grad(E)=33.196 E(BOND)=3992.878 E(ANGL)=3289.104 | | E(DIHE)=3935.896 E(IMPR)=533.883 E(VDW )=808.100 E(ELEC)=-30383.319 | | E(HARM)=0.000 E(CDIH)=25.255 E(NCS )=0.000 E(NOE )=68.831 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5187.771 E(kin)=12327.826 temperature=452.391 | | Etotal =-17515.597 grad(E)=33.560 E(BOND)=4049.997 E(ANGL)=3301.370 | | E(DIHE)=3942.323 E(IMPR)=572.132 E(VDW )=779.228 E(ELEC)=-30253.771 | | E(HARM)=0.000 E(CDIH)=22.788 E(NCS )=0.000 E(NOE )=70.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.462 E(kin)=72.139 temperature=2.647 | | Etotal =189.096 grad(E)=0.315 E(BOND)=47.088 E(ANGL)=65.906 | | E(DIHE)=9.575 E(IMPR)=32.880 E(VDW )=48.971 E(ELEC)=48.853 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=4.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5741.966 E(kin)=12188.759 temperature=447.288 | | Etotal =-17930.725 grad(E)=33.468 E(BOND)=4017.071 E(ANGL)=3236.605 | | E(DIHE)=3949.347 E(IMPR)=518.954 E(VDW )=953.815 E(ELEC)=-30686.112 | | E(HARM)=0.000 E(CDIH)=20.797 E(NCS )=0.000 E(NOE )=58.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5605.196 E(kin)=12300.110 temperature=451.374 | | Etotal =-17905.306 grad(E)=33.280 E(BOND)=4000.083 E(ANGL)=3223.361 | | E(DIHE)=3966.694 E(IMPR)=535.711 E(VDW )=813.372 E(ELEC)=-30528.899 | | E(HARM)=0.000 E(CDIH)=22.688 E(NCS )=0.000 E(NOE )=61.683 | | 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)=105.586 E(kin)=60.052 temperature=2.204 | | Etotal =111.514 grad(E)=0.269 E(BOND)=48.865 E(ANGL)=56.455 | | E(DIHE)=10.954 E(IMPR)=13.358 E(VDW )=69.747 E(ELEC)=103.086 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5396.484 E(kin)=12313.968 temperature=451.883 | | Etotal =-17710.452 grad(E)=33.420 E(BOND)=4025.040 E(ANGL)=3262.366 | | E(DIHE)=3954.508 E(IMPR)=553.922 E(VDW )=796.300 E(ELEC)=-30391.335 | | E(HARM)=0.000 E(CDIH)=22.738 E(NCS )=0.000 E(NOE )=66.010 | | 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 100 steps ----------------------- | E(kin)+E(total)=258.639 E(kin)=67.803 temperature=2.488 | | Etotal =249.128 grad(E)=0.325 E(BOND)=54.086 E(ANGL)=72.710 | | E(DIHE)=15.948 E(IMPR)=31.006 E(VDW )=62.632 E(ELEC)=159.469 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=6.449 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1083494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6003.841 E(kin)=12188.283 temperature=447.271 | | Etotal =-18192.123 grad(E)=33.223 E(BOND)=4010.481 E(ANGL)=3182.805 | | E(DIHE)=3943.845 E(IMPR)=534.576 E(VDW )=1067.854 E(ELEC)=-31038.127 | | E(HARM)=0.000 E(CDIH)=27.244 E(NCS )=0.000 E(NOE )=79.199 | | 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)=-5883.368 E(kin)=12295.138 temperature=451.192 | | Etotal =-18178.506 grad(E)=33.084 E(BOND)=3976.087 E(ANGL)=3190.213 | | E(DIHE)=3928.155 E(IMPR)=516.259 E(VDW )=1002.686 E(ELEC)=-30888.899 | | E(HARM)=0.000 E(CDIH)=20.211 E(NCS )=0.000 E(NOE )=76.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.967 E(kin)=46.877 temperature=1.720 | | Etotal =86.245 grad(E)=0.192 E(BOND)=39.442 E(ANGL)=52.994 | | E(DIHE)=13.190 E(IMPR)=13.323 E(VDW )=59.240 E(ELEC)=123.697 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=11.301 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5558.778 E(kin)=12307.691 temperature=451.653 | | Etotal =-17866.470 grad(E)=33.308 E(BOND)=4008.722 E(ANGL)=3238.315 | | E(DIHE)=3945.724 E(IMPR)=541.367 E(VDW )=865.095 E(ELEC)=-30557.190 | | E(HARM)=0.000 E(CDIH)=21.896 E(NCS )=0.000 E(NOE )=69.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=315.547 E(kin)=62.258 temperature=2.285 | | Etotal =304.203 grad(E)=0.328 E(BOND)=54.784 E(ANGL)=74.950 | | E(DIHE)=19.542 E(IMPR)=31.864 E(VDW )=115.111 E(ELEC)=277.614 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=9.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5965.241 E(kin)=12244.270 temperature=449.325 | | Etotal =-18209.511 grad(E)=33.156 E(BOND)=3958.408 E(ANGL)=3234.164 | | E(DIHE)=3951.366 E(IMPR)=500.785 E(VDW )=958.419 E(ELEC)=-30910.646 | | E(HARM)=0.000 E(CDIH)=25.875 E(NCS )=0.000 E(NOE )=72.118 | | 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)=-5943.182 E(kin)=12259.559 temperature=449.886 | | Etotal =-18202.741 grad(E)=33.016 E(BOND)=3968.970 E(ANGL)=3175.465 | | E(DIHE)=3939.800 E(IMPR)=524.601 E(VDW )=1034.784 E(ELEC)=-30937.911 | | E(HARM)=0.000 E(CDIH)=22.902 E(NCS )=0.000 E(NOE )=68.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.509 E(kin)=53.578 temperature=1.966 | | Etotal =57.297 grad(E)=0.262 E(BOND)=37.786 E(ANGL)=41.395 | | E(DIHE)=12.747 E(IMPR)=12.418 E(VDW )=42.632 E(ELEC)=30.949 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=7.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5654.879 E(kin)=12295.658 temperature=451.211 | | Etotal =-17950.538 grad(E)=33.235 E(BOND)=3998.784 E(ANGL)=3222.602 | | E(DIHE)=3944.243 E(IMPR)=537.176 E(VDW )=907.517 E(ELEC)=-30652.370 | | E(HARM)=0.000 E(CDIH)=22.147 E(NCS )=0.000 E(NOE )=69.362 | | 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 200 steps ----------------------- | E(kin)+E(total)=320.228 E(kin)=63.711 temperature=2.338 | | Etotal =302.369 grad(E)=0.337 E(BOND)=53.891 E(ANGL)=73.363 | | E(DIHE)=18.265 E(IMPR)=29.202 E(VDW )=125.663 E(ELEC)=291.924 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=9.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00005 -0.01486 0.03026 ang. mom. [amu A/ps] : 188919.07110-195116.03555 188584.15685 kin. ener. [Kcal/mol] : 0.62069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-6417.813 E(kin)=11569.785 temperature=424.574 | | Etotal =-17987.597 grad(E)=32.876 E(BOND)=3895.520 E(ANGL)=3318.651 | | E(DIHE)=3951.366 E(IMPR)=701.099 E(VDW )=958.419 E(ELEC)=-30910.646 | | E(HARM)=0.000 E(CDIH)=25.875 E(NCS )=0.000 E(NOE )=72.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7150.240 E(kin)=11613.525 temperature=426.179 | | Etotal =-18763.765 grad(E)=32.367 E(BOND)=3821.919 E(ANGL)=3075.292 | | E(DIHE)=3956.947 E(IMPR)=547.151 E(VDW )=953.550 E(ELEC)=-31211.807 | | E(HARM)=0.000 E(CDIH)=18.417 E(NCS )=0.000 E(NOE )=74.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6872.472 E(kin)=11672.512 temperature=428.344 | | Etotal =-18544.984 grad(E)=32.462 E(BOND)=3839.035 E(ANGL)=3111.143 | | E(DIHE)=3931.917 E(IMPR)=586.448 E(VDW )=947.758 E(ELEC)=-31054.393 | | E(HARM)=0.000 E(CDIH)=19.565 E(NCS )=0.000 E(NOE )=73.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.809 E(kin)=64.868 temperature=2.380 | | Etotal =193.042 grad(E)=0.191 E(BOND)=43.222 E(ANGL)=48.188 | | E(DIHE)=9.439 E(IMPR)=43.379 E(VDW )=13.868 E(ELEC)=106.428 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=3.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7441.669 E(kin)=11585.646 temperature=425.156 | | Etotal =-19027.315 grad(E)=32.130 E(BOND)=3782.070 E(ANGL)=3020.324 | | E(DIHE)=3948.449 E(IMPR)=521.479 E(VDW )=1001.959 E(ELEC)=-31396.726 | | E(HARM)=0.000 E(CDIH)=20.457 E(NCS )=0.000 E(NOE )=74.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7328.521 E(kin)=11615.828 temperature=426.263 | | Etotal =-18944.348 grad(E)=32.173 E(BOND)=3790.947 E(ANGL)=3015.891 | | E(DIHE)=3960.558 E(IMPR)=540.840 E(VDW )=1055.799 E(ELEC)=-31400.095 | | E(HARM)=0.000 E(CDIH)=20.191 E(NCS )=0.000 E(NOE )=71.521 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.870 E(kin)=37.486 temperature=1.376 | | Etotal =86.225 grad(E)=0.135 E(BOND)=40.378 E(ANGL)=28.977 | | E(DIHE)=10.477 E(IMPR)=15.805 E(VDW )=47.554 E(ELEC)=81.582 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7100.497 E(kin)=11644.170 temperature=427.303 | | Etotal =-18744.666 grad(E)=32.318 E(BOND)=3814.991 E(ANGL)=3063.517 | | E(DIHE)=3946.237 E(IMPR)=563.644 E(VDW )=1001.779 E(ELEC)=-31227.244 | | E(HARM)=0.000 E(CDIH)=19.878 E(NCS )=0.000 E(NOE )=72.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=286.642 E(kin)=60.081 temperature=2.205 | | Etotal =249.445 grad(E)=0.219 E(BOND)=48.243 E(ANGL)=62.041 | | E(DIHE)=17.450 E(IMPR)=39.822 E(VDW )=64.382 E(ELEC)=197.152 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=3.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1087174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7464.235 E(kin)=11659.518 temperature=427.867 | | Etotal =-19123.753 grad(E)=31.981 E(BOND)=3722.022 E(ANGL)=2992.508 | | E(DIHE)=3963.241 E(IMPR)=513.378 E(VDW )=1007.067 E(ELEC)=-31410.159 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=75.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7391.058 E(kin)=11586.200 temperature=425.176 | | Etotal =-18977.259 grad(E)=32.131 E(BOND)=3773.708 E(ANGL)=3080.495 | | E(DIHE)=3955.772 E(IMPR)=537.612 E(VDW )=1039.567 E(ELEC)=-31453.708 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=72.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.228 E(kin)=67.084 temperature=2.462 | | Etotal =82.948 grad(E)=0.177 E(BOND)=48.350 E(ANGL)=56.696 | | E(DIHE)=13.933 E(IMPR)=12.978 E(VDW )=35.713 E(ELEC)=51.238 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=9.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7197.350 E(kin)=11624.846 temperature=426.594 | | Etotal =-18822.197 grad(E)=32.255 E(BOND)=3801.230 E(ANGL)=3069.176 | | E(DIHE)=3949.415 E(IMPR)=554.966 E(VDW )=1014.375 E(ELEC)=-31302.732 | | E(HARM)=0.000 E(CDIH)=18.845 E(NCS )=0.000 E(NOE )=72.528 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.785 E(kin)=68.216 temperature=2.503 | | Etotal =236.215 grad(E)=0.224 E(BOND)=52.053 E(ANGL)=60.841 | | E(DIHE)=16.968 E(IMPR)=35.552 E(VDW )=59.210 E(ELEC)=195.409 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7497.584 E(kin)=11658.844 temperature=427.842 | | Etotal =-19156.428 grad(E)=31.882 E(BOND)=3774.214 E(ANGL)=2981.963 | | E(DIHE)=3932.311 E(IMPR)=571.119 E(VDW )=990.601 E(ELEC)=-31508.006 | | E(HARM)=0.000 E(CDIH)=28.413 E(NCS )=0.000 E(NOE )=72.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7522.894 E(kin)=11585.015 temperature=425.133 | | Etotal =-19107.909 grad(E)=32.034 E(BOND)=3765.280 E(ANGL)=3041.612 | | E(DIHE)=3953.757 E(IMPR)=550.310 E(VDW )=1030.138 E(ELEC)=-31541.308 | | E(HARM)=0.000 E(CDIH)=18.606 E(NCS )=0.000 E(NOE )=73.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.779 E(kin)=53.370 temperature=1.959 | | Etotal =54.117 grad(E)=0.158 E(BOND)=45.873 E(ANGL)=36.839 | | E(DIHE)=11.475 E(IMPR)=19.471 E(VDW )=34.027 E(ELEC)=47.687 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=4.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7278.736 E(kin)=11614.889 temperature=426.229 | | Etotal =-18893.625 grad(E)=32.200 E(BOND)=3792.242 E(ANGL)=3062.285 | | E(DIHE)=3950.501 E(IMPR)=553.802 E(VDW )=1018.315 E(ELEC)=-31362.376 | | E(HARM)=0.000 E(CDIH)=18.785 E(NCS )=0.000 E(NOE )=72.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=275.425 E(kin)=67.079 temperature=2.462 | | Etotal =240.595 grad(E)=0.230 E(BOND)=52.921 E(ANGL)=57.078 | | E(DIHE)=15.887 E(IMPR)=32.354 E(VDW )=54.456 E(ELEC)=199.697 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=5.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.00408 0.00039 0.02493 ang. mom. [amu A/ps] :-342438.19187 8808.30655-679415.72575 kin. ener. [Kcal/mol] : 0.34855 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-8039.890 E(kin)=10869.947 temperature=398.892 | | Etotal =-18909.837 grad(E)=31.638 E(BOND)=3711.517 E(ANGL)=3062.804 | | E(DIHE)=3932.311 E(IMPR)=799.567 E(VDW )=990.601 E(ELEC)=-31508.006 | | E(HARM)=0.000 E(CDIH)=28.413 E(NCS )=0.000 E(NOE )=72.955 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1089819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8576.086 E(kin)=10940.847 temperature=401.494 | | Etotal =-19516.933 grad(E)=31.427 E(BOND)=3578.212 E(ANGL)=2943.791 | | E(DIHE)=3961.810 E(IMPR)=557.883 E(VDW )=851.592 E(ELEC)=-31505.003 | | E(HARM)=0.000 E(CDIH)=17.889 E(NCS )=0.000 E(NOE )=76.893 | | 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)=-8408.368 E(kin)=10968.452 temperature=402.507 | | Etotal =-19376.820 grad(E)=31.369 E(BOND)=3634.330 E(ANGL)=2982.457 | | E(DIHE)=3944.662 E(IMPR)=623.649 E(VDW )=883.526 E(ELEC)=-31533.884 | | E(HARM)=0.000 E(CDIH)=19.315 E(NCS )=0.000 E(NOE )=69.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.018 E(kin)=75.521 temperature=2.771 | | Etotal =146.413 grad(E)=0.223 E(BOND)=46.306 E(ANGL)=47.072 | | E(DIHE)=13.865 E(IMPR)=60.352 E(VDW )=36.070 E(ELEC)=34.845 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=6.458 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9027.575 E(kin)=10875.909 temperature=399.111 | | Etotal =-19903.485 grad(E)=31.191 E(BOND)=3629.922 E(ANGL)=2836.350 | | E(DIHE)=3935.529 E(IMPR)=557.285 E(VDW )=1193.957 E(ELEC)=-32154.962 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=78.487 | | 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)=-8765.999 E(kin)=10954.125 temperature=401.981 | | Etotal =-19720.124 grad(E)=31.124 E(BOND)=3607.249 E(ANGL)=2902.759 | | E(DIHE)=3967.075 E(IMPR)=551.326 E(VDW )=1095.559 E(ELEC)=-31939.908 | | E(HARM)=0.000 E(CDIH)=19.967 E(NCS )=0.000 E(NOE )=75.849 | | 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)=153.993 E(kin)=62.341 temperature=2.288 | | Etotal =175.321 grad(E)=0.210 E(BOND)=35.372 E(ANGL)=60.440 | | E(DIHE)=16.087 E(IMPR)=12.716 E(VDW )=120.337 E(ELEC)=210.065 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8587.183 E(kin)=10961.289 temperature=402.244 | | Etotal =-19548.472 grad(E)=31.247 E(BOND)=3620.789 E(ANGL)=2942.608 | | E(DIHE)=3955.868 E(IMPR)=587.488 E(VDW )=989.543 E(ELEC)=-31736.896 | | E(HARM)=0.000 E(CDIH)=19.641 E(NCS )=0.000 E(NOE )=72.487 | | 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 100 steps ----------------------- | E(kin)+E(total)=243.925 E(kin)=69.615 temperature=2.555 | | Etotal =235.694 grad(E)=0.249 E(BOND)=43.371 E(ANGL)=67.248 | | E(DIHE)=18.738 E(IMPR)=56.654 E(VDW )=138.314 E(ELEC)=252.754 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=6.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9174.205 E(kin)=10896.513 temperature=399.867 | | Etotal =-20070.719 grad(E)=30.852 E(BOND)=3538.068 E(ANGL)=2929.954 | | E(DIHE)=3930.946 E(IMPR)=577.782 E(VDW )=1228.580 E(ELEC)=-32361.255 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=68.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9067.614 E(kin)=10918.081 temperature=400.658 | | Etotal =-19985.694 grad(E)=30.908 E(BOND)=3576.356 E(ANGL)=2875.012 | | E(DIHE)=3957.246 E(IMPR)=567.095 E(VDW )=1199.593 E(ELEC)=-32258.622 | | E(HARM)=0.000 E(CDIH)=20.398 E(NCS )=0.000 E(NOE )=77.227 | | 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)=42.689 E(kin)=49.699 temperature=1.824 | | Etotal =72.854 grad(E)=0.207 E(BOND)=37.948 E(ANGL)=48.880 | | E(DIHE)=16.247 E(IMPR)=20.134 E(VDW )=27.283 E(ELEC)=54.748 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=9.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8747.327 E(kin)=10946.886 temperature=401.715 | | Etotal =-19694.213 grad(E)=31.134 E(BOND)=3605.978 E(ANGL)=2920.076 | | E(DIHE)=3956.328 E(IMPR)=580.690 E(VDW )=1059.559 E(ELEC)=-31910.805 | | E(HARM)=0.000 E(CDIH)=19.893 E(NCS )=0.000 E(NOE )=74.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=302.598 E(kin)=66.851 temperature=2.453 | | Etotal =285.104 grad(E)=0.285 E(BOND)=46.614 E(ANGL)=69.474 | | E(DIHE)=17.958 E(IMPR)=48.655 E(VDW )=151.018 E(ELEC)=322.610 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9166.233 E(kin)=10854.869 temperature=398.339 | | Etotal =-20021.102 grad(E)=31.031 E(BOND)=3573.349 E(ANGL)=2930.085 | | E(DIHE)=3933.467 E(IMPR)=601.002 E(VDW )=1286.133 E(ELEC)=-32424.738 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=59.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9140.897 E(kin)=10898.877 temperature=399.954 | | Etotal =-20039.774 grad(E)=30.852 E(BOND)=3573.516 E(ANGL)=2870.133 | | E(DIHE)=3932.302 E(IMPR)=571.768 E(VDW )=1237.364 E(ELEC)=-32314.639 | | E(HARM)=0.000 E(CDIH)=20.246 E(NCS )=0.000 E(NOE )=69.537 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.848 E(kin)=42.069 temperature=1.544 | | Etotal =46.866 grad(E)=0.192 E(BOND)=43.850 E(ANGL)=30.603 | | E(DIHE)=9.327 E(IMPR)=16.886 E(VDW )=29.386 E(ELEC)=58.086 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8845.719 E(kin)=10934.884 temperature=401.275 | | Etotal =-19780.603 grad(E)=31.063 E(BOND)=3597.862 E(ANGL)=2907.590 | | E(DIHE)=3950.321 E(IMPR)=578.460 E(VDW )=1104.010 E(ELEC)=-32011.763 | | E(HARM)=0.000 E(CDIH)=19.981 E(NCS )=0.000 E(NOE )=72.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=312.825 E(kin)=65.011 temperature=2.386 | | Etotal =289.659 grad(E)=0.291 E(BOND)=48.041 E(ANGL)=65.741 | | E(DIHE)=19.283 E(IMPR)=43.147 E(VDW )=152.475 E(ELEC)=330.877 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.00916 -0.00201 -0.01292 ang. mom. [amu A/ps] : -88022.92234-179754.37307 184701.10321 kin. ener. [Kcal/mol] : 0.13921 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-9490.560 E(kin)=10271.948 temperature=376.947 | | Etotal =-19762.508 grad(E)=30.891 E(BOND)=3513.906 E(ANGL)=3007.720 | | E(DIHE)=3933.467 E(IMPR)=841.403 E(VDW )=1286.133 E(ELEC)=-32424.738 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=59.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10444.844 E(kin)=10128.999 temperature=371.702 | | Etotal =-20573.843 grad(E)=30.376 E(BOND)=3563.450 E(ANGL)=2771.069 | | E(DIHE)=3964.577 E(IMPR)=600.800 E(VDW )=1356.694 E(ELEC)=-32926.507 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=78.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10101.330 E(kin)=10333.364 temperature=379.201 | | Etotal =-20434.694 grad(E)=30.248 E(BOND)=3493.575 E(ANGL)=2767.079 | | E(DIHE)=3934.528 E(IMPR)=638.731 E(VDW )=1255.613 E(ELEC)=-32618.056 | | E(HARM)=0.000 E(CDIH)=20.888 E(NCS )=0.000 E(NOE )=72.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=310.757 E(kin)=83.237 temperature=3.055 | | Etotal =260.165 grad(E)=0.303 E(BOND)=55.683 E(ANGL)=62.514 | | E(DIHE)=14.866 E(IMPR)=58.712 E(VDW )=40.849 E(ELEC)=140.650 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=7.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1101906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10625.726 E(kin)=10261.807 temperature=376.575 | | Etotal =-20887.532 grad(E)=29.841 E(BOND)=3399.403 E(ANGL)=2666.392 | | E(DIHE)=3942.227 E(IMPR)=562.606 E(VDW )=1248.812 E(ELEC)=-32802.066 | | E(HARM)=0.000 E(CDIH)=27.601 E(NCS )=0.000 E(NOE )=67.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10549.327 E(kin)=10243.633 temperature=375.908 | | Etotal =-20792.961 grad(E)=29.907 E(BOND)=3441.390 E(ANGL)=2721.472 | | E(DIHE)=3961.158 E(IMPR)=570.043 E(VDW )=1299.430 E(ELEC)=-32873.640 | | E(HARM)=0.000 E(CDIH)=19.022 E(NCS )=0.000 E(NOE )=68.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.587 E(kin)=44.230 temperature=1.623 | | Etotal =71.286 grad(E)=0.222 E(BOND)=43.129 E(ANGL)=48.700 | | E(DIHE)=8.740 E(IMPR)=13.363 E(VDW )=49.451 E(ELEC)=52.699 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10325.329 E(kin)=10288.499 temperature=377.555 | | Etotal =-20613.827 grad(E)=30.078 E(BOND)=3467.483 E(ANGL)=2744.275 | | E(DIHE)=3947.843 E(IMPR)=604.387 E(VDW )=1277.522 E(ELEC)=-32745.848 | | E(HARM)=0.000 E(CDIH)=19.955 E(NCS )=0.000 E(NOE )=70.556 | | 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 100 steps ----------------------- | E(kin)+E(total)=316.890 E(kin)=80.344 temperature=2.948 | | Etotal =261.672 grad(E)=0.316 E(BOND)=56.224 E(ANGL)=60.497 | | E(DIHE)=18.055 E(IMPR)=54.702 E(VDW )=50.369 E(ELEC)=166.164 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10675.965 E(kin)=10232.531 temperature=375.501 | | Etotal =-20908.496 grad(E)=29.755 E(BOND)=3425.829 E(ANGL)=2659.137 | | E(DIHE)=3978.955 E(IMPR)=559.981 E(VDW )=1389.720 E(ELEC)=-33007.104 | | E(HARM)=0.000 E(CDIH)=13.524 E(NCS )=0.000 E(NOE )=71.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10606.453 E(kin)=10224.453 temperature=375.204 | | Etotal =-20830.907 grad(E)=29.856 E(BOND)=3424.675 E(ANGL)=2681.087 | | E(DIHE)=3962.312 E(IMPR)=560.119 E(VDW )=1375.978 E(ELEC)=-32931.758 | | E(HARM)=0.000 E(CDIH)=20.306 E(NCS )=0.000 E(NOE )=76.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.326 E(kin)=53.367 temperature=1.958 | | Etotal =58.725 grad(E)=0.175 E(BOND)=40.099 E(ANGL)=42.404 | | E(DIHE)=14.638 E(IMPR)=17.297 E(VDW )=47.323 E(ELEC)=85.685 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=4.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10419.037 E(kin)=10267.150 temperature=376.771 | | Etotal =-20686.187 grad(E)=30.004 E(BOND)=3453.214 E(ANGL)=2723.213 | | E(DIHE)=3952.666 E(IMPR)=589.631 E(VDW )=1310.341 E(ELEC)=-32807.818 | | E(HARM)=0.000 E(CDIH)=20.072 E(NCS )=0.000 E(NOE )=72.495 | | 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 150 steps ----------------------- | E(kin)+E(total)=290.964 E(kin)=78.513 temperature=2.881 | | Etotal =239.311 grad(E)=0.296 E(BOND)=55.233 E(ANGL)=62.662 | | E(DIHE)=18.310 E(IMPR)=50.300 E(VDW )=67.764 E(ELEC)=168.923 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1103501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10785.115 E(kin)=10164.479 temperature=373.004 | | Etotal =-20949.594 grad(E)=29.724 E(BOND)=3394.673 E(ANGL)=2725.952 | | E(DIHE)=3955.532 E(IMPR)=582.418 E(VDW )=1257.986 E(ELEC)=-32975.960 | | E(HARM)=0.000 E(CDIH)=32.950 E(NCS )=0.000 E(NOE )=76.855 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10766.606 E(kin)=10230.490 temperature=375.426 | | Etotal =-20997.096 grad(E)=29.718 E(BOND)=3421.310 E(ANGL)=2700.274 | | E(DIHE)=3952.496 E(IMPR)=573.646 E(VDW )=1368.867 E(ELEC)=-33099.020 | | E(HARM)=0.000 E(CDIH)=18.255 E(NCS )=0.000 E(NOE )=67.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.516 E(kin)=55.369 temperature=2.032 | | Etotal =73.957 grad(E)=0.161 E(BOND)=41.807 E(ANGL)=34.181 | | E(DIHE)=13.465 E(IMPR)=21.799 E(VDW )=64.448 E(ELEC)=66.370 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10505.929 E(kin)=10257.985 temperature=376.435 | | Etotal =-20763.914 grad(E)=29.932 E(BOND)=3445.238 E(ANGL)=2717.478 | | E(DIHE)=3952.623 E(IMPR)=585.635 E(VDW )=1324.972 E(ELEC)=-32880.618 | | E(HARM)=0.000 E(CDIH)=19.618 E(NCS )=0.000 E(NOE )=71.140 | | 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 200 steps ----------------------- | E(kin)+E(total)=295.166 E(kin)=75.111 temperature=2.756 | | Etotal =249.889 grad(E)=0.296 E(BOND)=53.998 E(ANGL)=57.755 | | E(DIHE)=17.227 E(IMPR)=45.434 E(VDW )=71.586 E(ELEC)=195.965 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=7.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.01193 -0.01238 0.00694 ang. mom. [amu A/ps] : -79070.67882 168050.19781-187101.96011 kin. ener. [Kcal/mol] : 0.18784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-11231.544 E(kin)=9463.134 temperature=347.267 | | Etotal =-20694.678 grad(E)=29.669 E(BOND)=3339.190 E(ANGL)=2803.384 | | E(DIHE)=3955.532 E(IMPR)=815.385 E(VDW )=1257.986 E(ELEC)=-32975.960 | | E(HARM)=0.000 E(CDIH)=32.950 E(NCS )=0.000 E(NOE )=76.855 | | 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 1104507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11966.851 E(kin)=9588.268 temperature=351.859 | | Etotal =-21555.118 grad(E)=28.677 E(BOND)=3196.748 E(ANGL)=2515.196 | | E(DIHE)=3970.586 E(IMPR)=575.761 E(VDW )=1351.039 E(ELEC)=-33252.351 | | E(HARM)=0.000 E(CDIH)=20.095 E(NCS )=0.000 E(NOE )=67.807 | | 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)=-11671.290 E(kin)=9629.455 temperature=353.370 | | Etotal =-21300.745 grad(E)=29.022 E(BOND)=3280.536 E(ANGL)=2581.951 | | E(DIHE)=3970.075 E(IMPR)=597.152 E(VDW )=1313.824 E(ELEC)=-33135.459 | | E(HARM)=0.000 E(CDIH)=19.905 E(NCS )=0.000 E(NOE )=71.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=217.756 E(kin)=65.478 temperature=2.403 | | Etotal =187.706 grad(E)=0.211 E(BOND)=50.491 E(ANGL)=59.794 | | E(DIHE)=13.623 E(IMPR)=59.378 E(VDW )=30.799 E(ELEC)=78.918 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=7.908 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1105195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12170.934 E(kin)=9535.925 temperature=349.938 | | Etotal =-21706.859 grad(E)=28.619 E(BOND)=3206.648 E(ANGL)=2552.208 | | E(DIHE)=3950.998 E(IMPR)=545.738 E(VDW )=1256.007 E(ELEC)=-33308.385 | | E(HARM)=0.000 E(CDIH)=23.063 E(NCS )=0.000 E(NOE )=66.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12045.233 E(kin)=9561.444 temperature=350.874 | | Etotal =-21606.676 grad(E)=28.751 E(BOND)=3254.967 E(ANGL)=2541.736 | | E(DIHE)=3967.832 E(IMPR)=542.915 E(VDW )=1344.711 E(ELEC)=-33346.473 | | E(HARM)=0.000 E(CDIH)=20.112 E(NCS )=0.000 E(NOE )=67.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.435 E(kin)=54.874 temperature=2.014 | | Etotal =113.278 grad(E)=0.135 E(BOND)=36.796 E(ANGL)=34.369 | | E(DIHE)=11.998 E(IMPR)=12.247 E(VDW )=83.087 E(ELEC)=43.270 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=2.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11858.261 E(kin)=9595.449 temperature=352.122 | | Etotal =-21453.711 grad(E)=28.887 E(BOND)=3267.752 E(ANGL)=2561.844 | | E(DIHE)=3968.954 E(IMPR)=570.033 E(VDW )=1329.267 E(ELEC)=-33240.966 | | E(HARM)=0.000 E(CDIH)=20.008 E(NCS )=0.000 E(NOE )=69.398 | | 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 100 steps ----------------------- | E(kin)+E(total)=251.821 E(kin)=69.323 temperature=2.544 | | Etotal =217.787 grad(E)=0.223 E(BOND)=45.990 E(ANGL)=52.750 | | E(DIHE)=12.886 E(IMPR)=50.727 E(VDW )=64.533 E(ELEC)=123.215 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=6.135 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1108097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12279.723 E(kin)=9614.145 temperature=352.808 | | Etotal =-21893.868 grad(E)=28.420 E(BOND)=3215.297 E(ANGL)=2536.767 | | E(DIHE)=3969.062 E(IMPR)=555.371 E(VDW )=1500.801 E(ELEC)=-33754.781 | | E(HARM)=0.000 E(CDIH)=16.998 E(NCS )=0.000 E(NOE )=66.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12192.919 E(kin)=9553.312 temperature=350.576 | | Etotal =-21746.231 grad(E)=28.605 E(BOND)=3241.481 E(ANGL)=2528.355 | | E(DIHE)=3962.979 E(IMPR)=560.080 E(VDW )=1387.236 E(ELEC)=-33512.748 | | E(HARM)=0.000 E(CDIH)=18.215 E(NCS )=0.000 E(NOE )=68.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.730 E(kin)=43.940 temperature=1.612 | | Etotal =74.276 grad(E)=0.086 E(BOND)=40.299 E(ANGL)=31.990 | | E(DIHE)=12.548 E(IMPR)=19.814 E(VDW )=85.984 E(ELEC)=160.376 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=8.481 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11969.814 E(kin)=9581.403 temperature=351.607 | | Etotal =-21551.217 grad(E)=28.793 E(BOND)=3258.995 E(ANGL)=2550.681 | | E(DIHE)=3966.962 E(IMPR)=566.715 E(VDW )=1348.590 E(ELEC)=-33331.560 | | E(HARM)=0.000 E(CDIH)=19.410 E(NCS )=0.000 E(NOE )=68.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.010 E(kin)=65.130 temperature=2.390 | | Etotal =229.074 grad(E)=0.231 E(BOND)=45.878 E(ANGL)=49.451 | | E(DIHE)=13.081 E(IMPR)=43.225 E(VDW )=77.379 E(ELEC)=187.375 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=7.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12427.185 E(kin)=9518.533 temperature=349.299 | | Etotal =-21945.717 grad(E)=28.535 E(BOND)=3228.793 E(ANGL)=2567.564 | | E(DIHE)=3952.458 E(IMPR)=546.027 E(VDW )=1450.156 E(ELEC)=-33776.535 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=63.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12366.849 E(kin)=9553.834 temperature=350.595 | | Etotal =-21920.683 grad(E)=28.488 E(BOND)=3231.198 E(ANGL)=2491.809 | | E(DIHE)=3980.121 E(IMPR)=560.354 E(VDW )=1466.965 E(ELEC)=-33740.219 | | E(HARM)=0.000 E(CDIH)=20.008 E(NCS )=0.000 E(NOE )=69.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.186 E(kin)=39.655 temperature=1.455 | | Etotal =48.546 grad(E)=0.089 E(BOND)=50.552 E(ANGL)=25.400 | | E(DIHE)=14.291 E(IMPR)=12.240 E(VDW )=31.169 E(ELEC)=45.647 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=7.185 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12069.073 E(kin)=9574.511 temperature=351.354 | | Etotal =-21643.584 grad(E)=28.716 E(BOND)=3252.046 E(ANGL)=2535.963 | | E(DIHE)=3970.252 E(IMPR)=565.125 E(VDW )=1378.184 E(ELEC)=-33433.725 | | E(HARM)=0.000 E(CDIH)=19.560 E(NCS )=0.000 E(NOE )=69.012 | | 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 200 steps ----------------------- | E(kin)+E(total)=284.600 E(kin)=60.968 temperature=2.237 | | Etotal =256.008 grad(E)=0.244 E(BOND)=48.604 E(ANGL)=51.431 | | E(DIHE)=14.555 E(IMPR)=38.031 E(VDW )=85.796 E(ELEC)=241.176 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=7.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00748 -0.02340 -0.00728 ang. mom. [amu A/ps] :-146883.48247 28066.66574 96375.25013 kin. ener. [Kcal/mol] : 0.35849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-12851.994 E(kin)=8846.409 temperature=324.635 | | Etotal =-21698.404 grad(E)=28.579 E(BOND)=3181.598 E(ANGL)=2643.661 | | E(DIHE)=3952.458 E(IMPR)=764.438 E(VDW )=1450.156 E(ELEC)=-33776.535 | | E(HARM)=0.000 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=63.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1114826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13606.646 E(kin)=8910.738 temperature=326.995 | | Etotal =-22517.384 grad(E)=27.841 E(BOND)=3136.636 E(ANGL)=2324.395 | | E(DIHE)=3963.804 E(IMPR)=546.610 E(VDW )=1521.398 E(ELEC)=-34090.941 | | E(HARM)=0.000 E(CDIH)=17.170 E(NCS )=0.000 E(NOE )=63.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13321.612 E(kin)=8950.458 temperature=328.453 | | Etotal =-22272.070 grad(E)=28.054 E(BOND)=3140.597 E(ANGL)=2404.056 | | E(DIHE)=3963.978 E(IMPR)=584.335 E(VDW )=1431.948 E(ELEC)=-33885.196 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=69.953 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.025 E(kin)=57.473 temperature=2.109 | | Etotal =191.395 grad(E)=0.223 E(BOND)=60.346 E(ANGL)=51.962 | | E(DIHE)=11.799 E(IMPR)=46.635 E(VDW )=26.127 E(ELEC)=100.789 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=3.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13861.022 E(kin)=8884.191 temperature=326.021 | | Etotal =-22745.214 grad(E)=27.693 E(BOND)=3116.002 E(ANGL)=2338.880 | | E(DIHE)=3955.772 E(IMPR)=503.480 E(VDW )=1632.997 E(ELEC)=-34391.979 | | E(HARM)=0.000 E(CDIH)=23.052 E(NCS )=0.000 E(NOE )=76.582 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13762.776 E(kin)=8886.500 temperature=326.106 | | Etotal =-22649.276 grad(E)=27.751 E(BOND)=3095.752 E(ANGL)=2348.162 | | E(DIHE)=3975.805 E(IMPR)=521.200 E(VDW )=1551.484 E(ELEC)=-34234.261 | | E(HARM)=0.000 E(CDIH)=18.894 E(NCS )=0.000 E(NOE )=73.687 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.159 E(kin)=31.811 temperature=1.167 | | Etotal =71.727 grad(E)=0.101 E(BOND)=55.097 E(ANGL)=32.585 | | E(DIHE)=9.912 E(IMPR)=23.423 E(VDW )=63.041 E(ELEC)=115.174 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=5.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13542.194 E(kin)=8918.479 temperature=327.279 | | Etotal =-22460.673 grad(E)=27.902 E(BOND)=3118.174 E(ANGL)=2376.109 | | E(DIHE)=3969.892 E(IMPR)=552.768 E(VDW )=1491.716 E(ELEC)=-34059.728 | | E(HARM)=0.000 E(CDIH)=18.576 E(NCS )=0.000 E(NOE )=71.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.760 E(kin)=56.393 temperature=2.069 | | Etotal =237.612 grad(E)=0.230 E(BOND)=61.980 E(ANGL)=51.594 | | E(DIHE)=12.398 E(IMPR)=48.562 E(VDW )=76.816 E(ELEC)=205.362 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=4.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1117914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13950.698 E(kin)=8789.723 temperature=322.555 | | Etotal =-22740.421 grad(E)=27.702 E(BOND)=3156.022 E(ANGL)=2311.223 | | E(DIHE)=3968.494 E(IMPR)=530.455 E(VDW )=1540.738 E(ELEC)=-34339.571 | | E(HARM)=0.000 E(CDIH)=17.703 E(NCS )=0.000 E(NOE )=74.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13906.237 E(kin)=8864.979 temperature=325.316 | | Etotal =-22771.216 grad(E)=27.643 E(BOND)=3084.343 E(ANGL)=2335.206 | | E(DIHE)=3976.964 E(IMPR)=518.019 E(VDW )=1553.023 E(ELEC)=-34328.217 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=71.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.187 E(kin)=33.338 temperature=1.223 | | Etotal =46.070 grad(E)=0.104 E(BOND)=51.646 E(ANGL)=22.907 | | E(DIHE)=15.651 E(IMPR)=12.319 E(VDW )=33.858 E(ELEC)=46.287 | | E(HARM)=0.000 E(CDIH)=4.881 E(NCS )=0.000 E(NOE )=9.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13663.542 E(kin)=8900.646 temperature=326.625 | | Etotal =-22564.188 grad(E)=27.816 E(BOND)=3106.897 E(ANGL)=2362.475 | | E(DIHE)=3972.249 E(IMPR)=541.185 E(VDW )=1512.151 E(ELEC)=-34149.225 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=71.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=285.776 E(kin)=55.917 temperature=2.052 | | Etotal =244.495 grad(E)=0.232 E(BOND)=60.864 E(ANGL)=48.180 | | E(DIHE)=13.973 E(IMPR)=43.487 E(VDW )=71.771 E(ELEC)=211.776 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=6.887 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1122404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14084.040 E(kin)=8893.155 temperature=326.350 | | Etotal =-22977.195 grad(E)=27.282 E(BOND)=3089.857 E(ANGL)=2328.497 | | E(DIHE)=3979.849 E(IMPR)=505.828 E(VDW )=1570.540 E(ELEC)=-34530.496 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=60.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13979.126 E(kin)=8875.228 temperature=325.692 | | Etotal =-22854.354 grad(E)=27.566 E(BOND)=3078.353 E(ANGL)=2336.636 | | E(DIHE)=3975.587 E(IMPR)=507.097 E(VDW )=1541.625 E(ELEC)=-34384.173 | | E(HARM)=0.000 E(CDIH)=19.989 E(NCS )=0.000 E(NOE )=70.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.336 E(kin)=38.522 temperature=1.414 | | Etotal =65.935 grad(E)=0.131 E(BOND)=47.373 E(ANGL)=28.808 | | E(DIHE)=16.693 E(IMPR)=16.892 E(VDW )=16.224 E(ELEC)=78.015 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13742.438 E(kin)=8894.291 temperature=326.392 | | Etotal =-22636.729 grad(E)=27.753 E(BOND)=3099.761 E(ANGL)=2356.015 | | E(DIHE)=3973.084 E(IMPR)=532.663 E(VDW )=1519.520 E(ELEC)=-34207.962 | | E(HARM)=0.000 E(CDIH)=18.884 E(NCS )=0.000 E(NOE )=71.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=283.578 E(kin)=53.265 temperature=1.955 | | Etotal =248.409 grad(E)=0.237 E(BOND)=59.094 E(ANGL)=45.538 | | E(DIHE)=14.771 E(IMPR)=41.322 E(VDW )=63.969 E(ELEC)=213.327 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.01789 0.01163 0.00823 ang. mom. [amu A/ps] : -19052.12495-154021.37206-376763.37900 kin. ener. [Kcal/mol] : 0.28565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-14491.088 E(kin)=8262.936 temperature=303.223 | | Etotal =-22754.024 grad(E)=27.416 E(BOND)=3045.344 E(ANGL)=2397.779 | | E(DIHE)=3979.849 E(IMPR)=704.229 E(VDW )=1570.540 E(ELEC)=-34530.496 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=60.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15249.718 E(kin)=8229.520 temperature=301.997 | | Etotal =-23479.238 grad(E)=26.796 E(BOND)=3072.985 E(ANGL)=2148.788 | | E(DIHE)=3996.150 E(IMPR)=487.609 E(VDW )=1470.093 E(ELEC)=-34739.212 | | E(HARM)=0.000 E(CDIH)=14.121 E(NCS )=0.000 E(NOE )=70.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14961.149 E(kin)=8268.178 temperature=303.415 | | Etotal =-23229.326 grad(E)=27.133 E(BOND)=3004.781 E(ANGL)=2255.320 | | E(DIHE)=3980.029 E(IMPR)=520.260 E(VDW )=1480.033 E(ELEC)=-34559.312 | | E(HARM)=0.000 E(CDIH)=22.487 E(NCS )=0.000 E(NOE )=67.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.269 E(kin)=62.535 temperature=2.295 | | Etotal =187.810 grad(E)=0.221 E(BOND)=74.969 E(ANGL)=53.652 | | E(DIHE)=12.739 E(IMPR)=46.322 E(VDW )=37.736 E(ELEC)=70.994 | | E(HARM)=0.000 E(CDIH)=6.216 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15568.992 E(kin)=8243.627 temperature=302.515 | | Etotal =-23812.619 grad(E)=26.468 E(BOND)=3024.041 E(ANGL)=2131.344 | | E(DIHE)=3969.474 E(IMPR)=473.184 E(VDW )=1701.481 E(ELEC)=-35222.790 | | E(HARM)=0.000 E(CDIH)=19.970 E(NCS )=0.000 E(NOE )=90.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15428.662 E(kin)=8213.924 temperature=301.425 | | Etotal =-23642.587 grad(E)=26.767 E(BOND)=2957.800 E(ANGL)=2208.993 | | E(DIHE)=3999.920 E(IMPR)=468.882 E(VDW )=1557.179 E(ELEC)=-34929.014 | | E(HARM)=0.000 E(CDIH)=19.072 E(NCS )=0.000 E(NOE )=74.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.009 E(kin)=45.516 temperature=1.670 | | Etotal =103.834 grad(E)=0.232 E(BOND)=76.833 E(ANGL)=27.402 | | E(DIHE)=15.441 E(IMPR)=15.612 E(VDW )=74.126 E(ELEC)=143.325 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=6.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15194.906 E(kin)=8241.051 temperature=302.420 | | Etotal =-23435.957 grad(E)=26.950 E(BOND)=2981.291 E(ANGL)=2232.156 | | E(DIHE)=3989.975 E(IMPR)=494.571 E(VDW )=1518.606 E(ELEC)=-34744.163 | | E(HARM)=0.000 E(CDIH)=20.780 E(NCS )=0.000 E(NOE )=70.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=290.805 E(kin)=61.050 temperature=2.240 | | Etotal =256.365 grad(E)=0.291 E(BOND)=79.458 E(ANGL)=48.489 | | E(DIHE)=17.299 E(IMPR)=43.066 E(VDW )=70.337 E(ELEC)=216.705 | | E(HARM)=0.000 E(CDIH)=5.427 E(NCS )=0.000 E(NOE )=6.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15800.234 E(kin)=8188.128 temperature=300.478 | | Etotal =-23988.362 grad(E)=26.659 E(BOND)=3050.789 E(ANGL)=2121.760 | | E(DIHE)=3965.893 E(IMPR)=470.515 E(VDW )=1594.377 E(ELEC)=-35281.587 | | E(HARM)=0.000 E(CDIH)=19.483 E(NCS )=0.000 E(NOE )=70.408 | | 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)=-15690.733 E(kin)=8203.453 temperature=301.040 | | Etotal =-23894.186 grad(E)=26.546 E(BOND)=2942.637 E(ANGL)=2188.169 | | E(DIHE)=3975.692 E(IMPR)=458.632 E(VDW )=1661.600 E(ELEC)=-35214.405 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=77.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.236 E(kin)=39.887 temperature=1.464 | | Etotal =63.100 grad(E)=0.152 E(BOND)=69.328 E(ANGL)=34.196 | | E(DIHE)=8.311 E(IMPR)=14.217 E(VDW )=48.501 E(ELEC)=65.434 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=12.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15360.181 E(kin)=8228.518 temperature=301.960 | | Etotal =-23588.700 grad(E)=26.815 E(BOND)=2968.406 E(ANGL)=2217.494 | | E(DIHE)=3985.214 E(IMPR)=482.591 E(VDW )=1566.271 E(ELEC)=-34900.910 | | E(HARM)=0.000 E(CDIH)=19.312 E(NCS )=0.000 E(NOE )=72.923 | | 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 150 steps ----------------------- | E(kin)+E(total)=334.597 E(kin)=57.699 temperature=2.117 | | Etotal =302.991 grad(E)=0.317 E(BOND)=78.379 E(ANGL)=48.859 | | E(DIHE)=16.367 E(IMPR)=39.885 E(VDW )=92.877 E(ELEC)=286.136 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=9.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1131997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15721.029 E(kin)=8177.311 temperature=300.081 | | Etotal =-23898.341 grad(E)=26.666 E(BOND)=3028.845 E(ANGL)=2196.295 | | E(DIHE)=3942.821 E(IMPR)=502.218 E(VDW )=1808.084 E(ELEC)=-35453.774 | | E(HARM)=0.000 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=65.282 | | 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)=-15777.506 E(kin)=8164.946 temperature=299.627 | | Etotal =-23942.453 grad(E)=26.480 E(BOND)=2930.192 E(ANGL)=2171.544 | | E(DIHE)=3949.078 E(IMPR)=486.679 E(VDW )=1753.374 E(ELEC)=-35324.142 | | E(HARM)=0.000 E(CDIH)=18.565 E(NCS )=0.000 E(NOE )=72.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.335 E(kin)=43.040 temperature=1.579 | | Etotal =50.846 grad(E)=0.154 E(BOND)=66.701 E(ANGL)=32.317 | | E(DIHE)=10.045 E(IMPR)=18.646 E(VDW )=63.213 E(ELEC)=90.347 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=4.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15464.513 E(kin)=8212.625 temperature=301.377 | | Etotal =-23677.138 grad(E)=26.732 E(BOND)=2958.852 E(ANGL)=2206.006 | | E(DIHE)=3976.180 E(IMPR)=483.613 E(VDW )=1613.047 E(ELEC)=-35006.718 | | E(HARM)=0.000 E(CDIH)=19.125 E(NCS )=0.000 E(NOE )=72.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=341.814 E(kin)=60.973 temperature=2.238 | | Etotal =304.898 grad(E)=0.320 E(BOND)=77.418 E(ANGL)=49.471 | | E(DIHE)=21.702 E(IMPR)=35.821 E(VDW )=118.459 E(ELEC)=311.500 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=8.535 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.01635 0.01157 -0.01405 ang. mom. [amu A/ps] :-186226.62726 171337.49536-659814.78464 kin. ener. [Kcal/mol] : 0.32699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-16284.138 E(kin)=7430.714 temperature=272.683 | | Etotal =-23714.852 grad(E)=26.910 E(BOND)=2986.765 E(ANGL)=2263.136 | | E(DIHE)=3942.821 E(IMPR)=660.945 E(VDW )=1808.084 E(ELEC)=-35453.774 | | E(HARM)=0.000 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=65.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1136549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17059.091 E(kin)=7541.585 temperature=276.752 | | Etotal =-24600.675 grad(E)=25.870 E(BOND)=2944.330 E(ANGL)=2061.507 | | E(DIHE)=3966.959 E(IMPR)=456.490 E(VDW )=1657.107 E(ELEC)=-35776.939 | | E(HARM)=0.000 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=76.014 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16715.173 E(kin)=7591.047 temperature=278.567 | | Etotal =-24306.220 grad(E)=25.997 E(BOND)=2855.587 E(ANGL)=2091.055 | | E(DIHE)=3963.300 E(IMPR)=490.454 E(VDW )=1696.959 E(ELEC)=-35494.190 | | E(HARM)=0.000 E(CDIH)=19.930 E(NCS )=0.000 E(NOE )=70.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=235.583 E(kin)=50.748 temperature=1.862 | | Etotal =220.945 grad(E)=0.337 E(BOND)=71.936 E(ANGL)=55.558 | | E(DIHE)=9.830 E(IMPR)=37.000 E(VDW )=34.771 E(ELEC)=114.967 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=6.531 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1136120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17279.793 E(kin)=7544.745 temperature=276.868 | | Etotal =-24824.538 grad(E)=25.154 E(BOND)=2892.800 E(ANGL)=2002.773 | | E(DIHE)=3965.836 E(IMPR)=449.018 E(VDW )=1817.654 E(ELEC)=-36041.725 | | E(HARM)=0.000 E(CDIH)=18.914 E(NCS )=0.000 E(NOE )=70.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17192.424 E(kin)=7518.794 temperature=275.915 | | Etotal =-24711.218 grad(E)=25.573 E(BOND)=2804.334 E(ANGL)=2030.010 | | E(DIHE)=3976.100 E(IMPR)=443.042 E(VDW )=1721.378 E(ELEC)=-35775.183 | | E(HARM)=0.000 E(CDIH)=18.853 E(NCS )=0.000 E(NOE )=70.248 | | 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)=51.494 E(kin)=55.633 temperature=2.042 | | Etotal =69.908 grad(E)=0.330 E(BOND)=69.557 E(ANGL)=39.127 | | E(DIHE)=9.668 E(IMPR)=18.302 E(VDW )=51.811 E(ELEC)=90.001 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=4.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16953.799 E(kin)=7554.920 temperature=277.241 | | Etotal =-24508.719 grad(E)=25.785 E(BOND)=2829.960 E(ANGL)=2060.533 | | E(DIHE)=3969.700 E(IMPR)=466.748 E(VDW )=1709.169 E(ELEC)=-35634.687 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=70.467 | | 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 100 steps ----------------------- | E(kin)+E(total)=293.288 E(kin)=64.345 temperature=2.361 | | Etotal =260.495 grad(E)=0.395 E(BOND)=75.254 E(ANGL)=56.925 | | E(DIHE)=11.663 E(IMPR)=37.603 E(VDW )=45.779 E(ELEC)=174.351 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17263.788 E(kin)=7518.511 temperature=275.905 | | Etotal =-24782.299 grad(E)=25.230 E(BOND)=2833.675 E(ANGL)=1973.101 | | E(DIHE)=3994.085 E(IMPR)=426.616 E(VDW )=1824.689 E(ELEC)=-35915.709 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=66.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17313.602 E(kin)=7491.841 temperature=274.926 | | Etotal =-24805.444 grad(E)=25.465 E(BOND)=2790.939 E(ANGL)=2015.572 | | E(DIHE)=3972.335 E(IMPR)=449.569 E(VDW )=1825.422 E(ELEC)=-35945.052 | | E(HARM)=0.000 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=68.550 | | 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)=38.093 E(kin)=49.226 temperature=1.806 | | Etotal =61.889 grad(E)=0.253 E(BOND)=68.115 E(ANGL)=38.487 | | E(DIHE)=14.541 E(IMPR)=20.350 E(VDW )=13.750 E(ELEC)=74.092 | | E(HARM)=0.000 E(CDIH)=2.402 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 150 steps ----------------------------- | E(kin)+E(total)=-17073.733 E(kin)=7533.894 temperature=276.470 | | Etotal =-24607.627 grad(E)=25.678 E(BOND)=2816.953 E(ANGL)=2045.546 | | E(DIHE)=3970.578 E(IMPR)=461.022 E(VDW )=1747.920 E(ELEC)=-35738.142 | | E(HARM)=0.000 E(CDIH)=18.668 E(NCS )=0.000 E(NOE )=69.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=294.274 E(kin)=66.725 temperature=2.449 | | Etotal =257.062 grad(E)=0.385 E(BOND)=75.235 E(ANGL)=55.707 | | E(DIHE)=12.755 E(IMPR)=33.856 E(VDW )=66.809 E(ELEC)=208.569 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=5.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1141218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17371.995 E(kin)=7606.297 temperature=279.127 | | Etotal =-24978.291 grad(E)=25.163 E(BOND)=2790.149 E(ANGL)=1967.652 | | E(DIHE)=3975.105 E(IMPR)=441.498 E(VDW )=1918.456 E(ELEC)=-36159.254 | | E(HARM)=0.000 E(CDIH)=18.839 E(NCS )=0.000 E(NOE )=69.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17307.541 E(kin)=7509.276 temperature=275.566 | | Etotal =-24816.817 grad(E)=25.483 E(BOND)=2795.896 E(ANGL)=2017.697 | | E(DIHE)=3976.691 E(IMPR)=446.858 E(VDW )=1874.431 E(ELEC)=-36018.941 | | E(HARM)=0.000 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=71.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.226 E(kin)=40.353 temperature=1.481 | | Etotal =54.587 grad(E)=0.216 E(BOND)=63.109 E(ANGL)=37.398 | | E(DIHE)=8.147 E(IMPR)=15.250 E(VDW )=74.708 E(ELEC)=112.231 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=4.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17132.185 E(kin)=7527.739 temperature=276.244 | | Etotal =-24659.925 grad(E)=25.630 E(BOND)=2811.689 E(ANGL)=2038.584 | | E(DIHE)=3972.106 E(IMPR)=457.481 E(VDW )=1779.548 E(ELEC)=-35808.342 | | E(HARM)=0.000 E(CDIH)=18.775 E(NCS )=0.000 E(NOE )=70.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.667 E(kin)=62.128 temperature=2.280 | | Etotal =241.890 grad(E)=0.361 E(BOND)=72.966 E(ANGL)=53.127 | | E(DIHE)=12.068 E(IMPR)=30.910 E(VDW )=87.999 E(ELEC)=224.853 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.00160 0.00174 -0.02851 ang. mom. [amu A/ps] : -75704.58549-288046.75913-401396.74901 kin. ener. [Kcal/mol] : 0.44719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-18013.721 E(kin)=6797.923 temperature=249.462 | | Etotal =-24811.644 grad(E)=25.520 E(BOND)=2751.954 E(ANGL)=2031.545 | | E(DIHE)=3975.105 E(IMPR)=582.448 E(VDW )=1918.456 E(ELEC)=-36159.254 | | E(HARM)=0.000 E(CDIH)=18.839 E(NCS )=0.000 E(NOE )=69.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1144681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18695.351 E(kin)=6823.460 temperature=250.399 | | Etotal =-25518.811 grad(E)=24.663 E(BOND)=2658.159 E(ANGL)=1846.210 | | E(DIHE)=3985.857 E(IMPR)=441.660 E(VDW )=1941.730 E(ELEC)=-36485.038 | | E(HARM)=0.000 E(CDIH)=15.645 E(NCS )=0.000 E(NOE )=76.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18469.980 E(kin)=6896.224 temperature=253.069 | | Etotal =-25366.204 grad(E)=24.695 E(BOND)=2661.030 E(ANGL)=1901.291 | | E(DIHE)=3985.653 E(IMPR)=443.406 E(VDW )=1923.983 E(ELEC)=-36370.965 | | E(HARM)=0.000 E(CDIH)=17.676 E(NCS )=0.000 E(NOE )=71.722 | | 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)=209.504 E(kin)=66.913 temperature=2.455 | | Etotal =164.184 grad(E)=0.248 E(BOND)=65.307 E(ANGL)=39.687 | | E(DIHE)=7.455 E(IMPR)=26.619 E(VDW )=34.178 E(ELEC)=110.207 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=5.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1146237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18877.225 E(kin)=6775.318 temperature=248.632 | | Etotal =-25652.543 grad(E)=24.283 E(BOND)=2712.110 E(ANGL)=1861.399 | | E(DIHE)=3974.758 E(IMPR)=401.370 E(VDW )=1965.329 E(ELEC)=-36648.903 | | E(HARM)=0.000 E(CDIH)=12.263 E(NCS )=0.000 E(NOE )=69.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18823.037 E(kin)=6832.824 temperature=250.743 | | Etotal =-25655.861 grad(E)=24.350 E(BOND)=2624.304 E(ANGL)=1856.701 | | E(DIHE)=3976.326 E(IMPR)=417.007 E(VDW )=1973.667 E(ELEC)=-36592.107 | | E(HARM)=0.000 E(CDIH)=17.993 E(NCS )=0.000 E(NOE )=70.248 | | 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)=64.618 E(kin)=36.320 temperature=1.333 | | Etotal =59.487 grad(E)=0.120 E(BOND)=51.875 E(ANGL)=24.368 | | E(DIHE)=10.356 E(IMPR)=15.903 E(VDW )=21.015 E(ELEC)=79.597 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=2.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18646.509 E(kin)=6864.524 temperature=251.906 | | Etotal =-25511.033 grad(E)=24.522 E(BOND)=2642.667 E(ANGL)=1878.996 | | E(DIHE)=3980.989 E(IMPR)=430.206 E(VDW )=1948.825 E(ELEC)=-36481.536 | | E(HARM)=0.000 E(CDIH)=17.835 E(NCS )=0.000 E(NOE )=70.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.938 E(kin)=62.475 temperature=2.293 | | Etotal =190.323 grad(E)=0.260 E(BOND)=61.767 E(ANGL)=39.768 | | E(DIHE)=10.157 E(IMPR)=25.593 E(VDW )=37.709 E(ELEC)=146.514 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1148188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19003.925 E(kin)=6862.445 temperature=251.830 | | Etotal =-25866.370 grad(E)=23.928 E(BOND)=2651.817 E(ANGL)=1827.030 | | E(DIHE)=3972.476 E(IMPR)=406.176 E(VDW )=2003.442 E(ELEC)=-36812.814 | | E(HARM)=0.000 E(CDIH)=20.541 E(NCS )=0.000 E(NOE )=64.960 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18922.434 E(kin)=6829.657 temperature=250.626 | | Etotal =-25752.091 grad(E)=24.262 E(BOND)=2609.756 E(ANGL)=1848.040 | | E(DIHE)=3974.290 E(IMPR)=414.470 E(VDW )=1994.609 E(ELEC)=-36683.020 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=72.454 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.307 E(kin)=37.862 temperature=1.389 | | Etotal =61.156 grad(E)=0.185 E(BOND)=48.246 E(ANGL)=36.017 | | E(DIHE)=8.161 E(IMPR)=14.040 E(VDW )=28.351 E(ELEC)=71.740 | | E(HARM)=0.000 E(CDIH)=3.311 E(NCS )=0.000 E(NOE )=3.408 | | 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)=-18738.484 E(kin)=6852.902 temperature=251.479 | | Etotal =-25591.386 grad(E)=24.435 E(BOND)=2631.697 E(ANGL)=1868.677 | | E(DIHE)=3978.756 E(IMPR)=424.961 E(VDW )=1964.086 E(ELEC)=-36548.697 | | E(HARM)=0.000 E(CDIH)=17.659 E(NCS )=0.000 E(NOE )=71.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.239 E(kin)=57.880 temperature=2.124 | | Etotal =195.725 grad(E)=0.267 E(BOND)=59.666 E(ANGL)=41.227 | | E(DIHE)=10.047 E(IMPR)=23.609 E(VDW )=41.009 E(ELEC)=158.265 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1151174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19084.628 E(kin)=6835.668 temperature=250.847 | | Etotal =-25920.295 grad(E)=24.212 E(BOND)=2649.370 E(ANGL)=1856.465 | | E(DIHE)=3979.820 E(IMPR)=401.462 E(VDW )=2021.102 E(ELEC)=-36916.226 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=74.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19032.231 E(kin)=6823.540 temperature=250.402 | | Etotal =-25855.771 grad(E)=24.155 E(BOND)=2609.316 E(ANGL)=1834.697 | | E(DIHE)=3969.689 E(IMPR)=414.804 E(VDW )=1920.612 E(ELEC)=-36691.121 | | E(HARM)=0.000 E(CDIH)=16.525 E(NCS )=0.000 E(NOE )=69.707 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.639 E(kin)=41.163 temperature=1.511 | | Etotal =51.235 grad(E)=0.250 E(BOND)=45.447 E(ANGL)=31.889 | | E(DIHE)=7.873 E(IMPR)=12.472 E(VDW )=70.232 E(ELEC)=107.922 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=7.546 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18811.921 E(kin)=6845.561 temperature=251.210 | | Etotal =-25657.482 grad(E)=24.365 E(BOND)=2626.101 E(ANGL)=1860.182 | | E(DIHE)=3976.490 E(IMPR)=422.422 E(VDW )=1953.218 E(ELEC)=-36584.303 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=71.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=239.047 E(kin)=55.658 temperature=2.042 | | Etotal =206.140 grad(E)=0.290 E(BOND)=57.274 E(ANGL)=41.779 | | E(DIHE)=10.326 E(IMPR)=21.824 E(VDW )=53.375 E(ELEC)=159.690 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=5.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.02757 -0.01806 -0.01114 ang. mom. [amu A/ps] :-275298.76275-493032.05935-250930.38483 kin. ener. [Kcal/mol] : 0.66113 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-19629.108 E(kin)=6141.889 temperature=225.388 | | Etotal =-25770.997 grad(E)=24.708 E(BOND)=2612.178 E(ANGL)=1916.739 | | E(DIHE)=3979.820 E(IMPR)=527.679 E(VDW )=2021.102 E(ELEC)=-36916.226 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=74.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20408.870 E(kin)=6169.733 temperature=226.409 | | Etotal =-26578.603 grad(E)=23.710 E(BOND)=2558.478 E(ANGL)=1694.148 | | E(DIHE)=3993.447 E(IMPR)=391.118 E(VDW )=2085.216 E(ELEC)=-37385.302 | | E(HARM)=0.000 E(CDIH)=15.575 E(NCS )=0.000 E(NOE )=68.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20096.663 E(kin)=6226.889 temperature=228.507 | | Etotal =-26323.553 grad(E)=24.102 E(BOND)=2532.704 E(ANGL)=1746.866 | | E(DIHE)=3976.707 E(IMPR)=430.579 E(VDW )=1938.313 E(ELEC)=-37031.231 | | E(HARM)=0.000 E(CDIH)=14.652 E(NCS )=0.000 E(NOE )=67.858 | | 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 50 steps ----------------------- | E(kin)+E(total)=244.942 E(kin)=48.191 temperature=1.768 | | Etotal =212.501 grad(E)=0.248 E(BOND)=48.868 E(ANGL)=47.090 | | E(DIHE)=7.961 E(IMPR)=22.666 E(VDW )=67.449 E(ELEC)=136.143 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1155895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20600.335 E(kin)=6113.197 temperature=224.335 | | Etotal =-26713.532 grad(E)=23.756 E(BOND)=2523.546 E(ANGL)=1706.255 | | E(DIHE)=3992.715 E(IMPR)=380.015 E(VDW )=2234.265 E(ELEC)=-37625.584 | | E(HARM)=0.000 E(CDIH)=16.476 E(NCS )=0.000 E(NOE )=58.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20504.700 E(kin)=6153.775 temperature=225.824 | | Etotal =-26658.475 grad(E)=23.719 E(BOND)=2496.889 E(ANGL)=1699.641 | | E(DIHE)=3990.370 E(IMPR)=403.786 E(VDW )=2157.518 E(ELEC)=-37486.761 | | E(HARM)=0.000 E(CDIH)=15.828 E(NCS )=0.000 E(NOE )=64.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.567 E(kin)=27.743 temperature=1.018 | | Etotal =79.978 grad(E)=0.121 E(BOND)=47.297 E(ANGL)=23.875 | | E(DIHE)=6.317 E(IMPR)=11.347 E(VDW )=30.683 E(ELEC)=80.937 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20300.681 E(kin)=6190.332 temperature=227.165 | | Etotal =-26491.014 grad(E)=23.911 E(BOND)=2514.797 E(ANGL)=1723.254 | | E(DIHE)=3983.538 E(IMPR)=417.182 E(VDW )=2047.916 E(ELEC)=-37258.996 | | E(HARM)=0.000 E(CDIH)=15.240 E(NCS )=0.000 E(NOE )=66.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=273.044 E(kin)=53.689 temperature=1.970 | | Etotal =231.991 grad(E)=0.273 E(BOND)=51.315 E(ANGL)=44.173 | | E(DIHE)=9.915 E(IMPR)=22.377 E(VDW )=121.483 E(ELEC)=253.810 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=5.492 | | 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 1158715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20697.794 E(kin)=6127.384 temperature=224.855 | | Etotal =-26825.177 grad(E)=23.607 E(BOND)=2512.515 E(ANGL)=1741.731 | | E(DIHE)=3969.356 E(IMPR)=384.430 E(VDW )=2144.820 E(ELEC)=-37669.728 | | E(HARM)=0.000 E(CDIH)=18.937 E(NCS )=0.000 E(NOE )=72.762 | | 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)=-20632.987 E(kin)=6143.412 temperature=225.443 | | Etotal =-26776.399 grad(E)=23.596 E(BOND)=2497.070 E(ANGL)=1698.278 | | E(DIHE)=3976.801 E(IMPR)=391.383 E(VDW )=2256.019 E(ELEC)=-37679.804 | | E(HARM)=0.000 E(CDIH)=15.859 E(NCS )=0.000 E(NOE )=67.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.091 E(kin)=24.215 temperature=0.889 | | Etotal =42.502 grad(E)=0.130 E(BOND)=55.294 E(ANGL)=24.981 | | E(DIHE)=8.889 E(IMPR)=8.838 E(VDW )=59.163 E(ELEC)=54.439 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=4.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20411.450 E(kin)=6174.692 temperature=226.591 | | Etotal =-26586.142 grad(E)=23.806 E(BOND)=2508.888 E(ANGL)=1714.928 | | E(DIHE)=3981.293 E(IMPR)=408.582 E(VDW )=2117.283 E(ELEC)=-37399.265 | | E(HARM)=0.000 E(CDIH)=15.447 E(NCS )=0.000 E(NOE )=66.702 | | 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)=273.063 E(kin)=51.052 temperature=1.873 | | Etotal =233.626 grad(E)=0.278 E(BOND)=53.334 E(ANGL)=40.589 | | E(DIHE)=10.098 E(IMPR)=22.534 E(VDW )=143.629 E(ELEC)=288.592 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=5.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20680.555 E(kin)=6093.492 temperature=223.612 | | Etotal =-26774.047 grad(E)=23.784 E(BOND)=2562.946 E(ANGL)=1709.251 | | E(DIHE)=3976.005 E(IMPR)=407.251 E(VDW )=2309.783 E(ELEC)=-37825.590 | | E(HARM)=0.000 E(CDIH)=18.809 E(NCS )=0.000 E(NOE )=67.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20707.233 E(kin)=6128.911 temperature=224.911 | | Etotal =-26836.144 grad(E)=23.553 E(BOND)=2481.999 E(ANGL)=1708.734 | | E(DIHE)=3974.772 E(IMPR)=384.795 E(VDW )=2191.177 E(ELEC)=-37664.277 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=70.881 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.602 E(kin)=24.200 temperature=0.888 | | Etotal =27.283 grad(E)=0.144 E(BOND)=56.781 E(ANGL)=20.816 | | E(DIHE)=3.972 E(IMPR)=11.545 E(VDW )=92.424 E(ELEC)=104.491 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=7.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20485.396 E(kin)=6163.247 temperature=226.171 | | Etotal =-26648.642 grad(E)=23.743 E(BOND)=2502.166 E(ANGL)=1713.380 | | E(DIHE)=3979.663 E(IMPR)=402.636 E(VDW )=2135.757 E(ELEC)=-37465.518 | | E(HARM)=0.000 E(CDIH)=15.529 E(NCS )=0.000 E(NOE )=67.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.979 E(kin)=49.941 temperature=1.833 | | Etotal =229.871 grad(E)=0.274 E(BOND)=55.452 E(ANGL)=36.758 | | E(DIHE)=9.402 E(IMPR)=22.809 E(VDW )=136.497 E(ELEC)=279.932 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=6.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.00335 -0.01267 0.00144 ang. mom. [amu A/ps] :-270692.28840 43903.22739-407435.14445 kin. ener. [Kcal/mol] : 0.09488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-21277.465 E(kin)=5446.498 temperature=199.869 | | Etotal =-26723.962 grad(E)=23.923 E(BOND)=2528.018 E(ANGL)=1764.569 | | E(DIHE)=3976.005 E(IMPR)=436.946 E(VDW )=2309.783 E(ELEC)=-37825.590 | | E(HARM)=0.000 E(CDIH)=18.809 E(NCS )=0.000 E(NOE )=67.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22037.985 E(kin)=5532.167 temperature=203.013 | | Etotal =-27570.151 grad(E)=22.361 E(BOND)=2364.547 E(ANGL)=1558.103 | | E(DIHE)=3969.312 E(IMPR)=362.941 E(VDW )=2179.793 E(ELEC)=-38085.504 | | E(HARM)=0.000 E(CDIH)=14.817 E(NCS )=0.000 E(NOE )=65.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21752.679 E(kin)=5543.987 temperature=203.446 | | Etotal =-27296.666 grad(E)=22.763 E(BOND)=2368.304 E(ANGL)=1602.627 | | E(DIHE)=3984.975 E(IMPR)=375.608 E(VDW )=2179.809 E(ELEC)=-37895.311 | | E(HARM)=0.000 E(CDIH)=17.971 E(NCS )=0.000 E(NOE )=69.351 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.018 E(kin)=55.400 temperature=2.033 | | Etotal =195.825 grad(E)=0.339 E(BOND)=64.094 E(ANGL)=45.938 | | E(DIHE)=6.940 E(IMPR)=16.957 E(VDW )=44.430 E(ELEC)=109.891 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=6.124 | | 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 1163476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22255.437 E(kin)=5498.366 temperature=201.772 | | Etotal =-27753.804 grad(E)=22.116 E(BOND)=2349.323 E(ANGL)=1531.999 | | E(DIHE)=3981.728 E(IMPR)=349.846 E(VDW )=2366.886 E(ELEC)=-38406.671 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=57.789 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22167.269 E(kin)=5475.767 temperature=200.943 | | Etotal =-27643.036 grad(E)=22.324 E(BOND)=2336.060 E(ANGL)=1559.116 | | E(DIHE)=3982.926 E(IMPR)=355.938 E(VDW )=2336.775 E(ELEC)=-38290.137 | | E(HARM)=0.000 E(CDIH)=15.411 E(NCS )=0.000 E(NOE )=60.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.548 E(kin)=33.866 temperature=1.243 | | Etotal =62.448 grad(E)=0.222 E(BOND)=52.978 E(ANGL)=26.717 | | E(DIHE)=7.190 E(IMPR)=10.421 E(VDW )=72.965 E(ELEC)=125.929 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=3.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21959.974 E(kin)=5509.877 temperature=202.195 | | Etotal =-27469.851 grad(E)=22.544 E(BOND)=2352.182 E(ANGL)=1580.872 | | E(DIHE)=3983.950 E(IMPR)=365.773 E(VDW )=2258.292 E(ELEC)=-38092.724 | | E(HARM)=0.000 E(CDIH)=16.691 E(NCS )=0.000 E(NOE )=65.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.043 E(kin)=57.197 temperature=2.099 | | Etotal =226.090 grad(E)=0.361 E(BOND)=60.969 E(ANGL)=43.420 | | E(DIHE)=7.140 E(IMPR)=17.170 E(VDW )=99.038 E(ELEC)=230.085 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=6.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1163935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22323.452 E(kin)=5466.305 temperature=200.596 | | Etotal =-27789.757 grad(E)=22.118 E(BOND)=2346.101 E(ANGL)=1568.299 | | E(DIHE)=3987.574 E(IMPR)=365.057 E(VDW )=2282.367 E(ELEC)=-38410.681 | | E(HARM)=0.000 E(CDIH)=10.027 E(NCS )=0.000 E(NOE )=61.498 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22299.330 E(kin)=5457.771 temperature=200.283 | | Etotal =-27757.101 grad(E)=22.174 E(BOND)=2317.713 E(ANGL)=1535.552 | | E(DIHE)=3976.274 E(IMPR)=369.063 E(VDW )=2331.550 E(ELEC)=-38362.107 | | E(HARM)=0.000 E(CDIH)=14.205 E(NCS )=0.000 E(NOE )=60.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.804 E(kin)=27.701 temperature=1.017 | | Etotal =30.922 grad(E)=0.139 E(BOND)=57.934 E(ANGL)=21.341 | | E(DIHE)=6.887 E(IMPR)=12.982 E(VDW )=29.844 E(ELEC)=50.698 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=2.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22073.093 E(kin)=5492.508 temperature=201.557 | | Etotal =-27565.601 grad(E)=22.421 E(BOND)=2340.692 E(ANGL)=1565.765 | | E(DIHE)=3981.392 E(IMPR)=366.870 E(VDW )=2282.711 E(ELEC)=-38182.518 | | E(HARM)=0.000 E(CDIH)=15.862 E(NCS )=0.000 E(NOE )=63.625 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=270.649 E(kin)=55.138 temperature=2.023 | | Etotal =229.636 grad(E)=0.352 E(BOND)=62.137 E(ANGL)=43.187 | | E(DIHE)=7.930 E(IMPR)=15.972 E(VDW )=89.602 E(ELEC)=228.639 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=5.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22349.538 E(kin)=5419.627 temperature=198.883 | | Etotal =-27769.164 grad(E)=22.037 E(BOND)=2417.350 E(ANGL)=1574.573 | | E(DIHE)=3965.630 E(IMPR)=375.412 E(VDW )=2316.343 E(ELEC)=-38504.794 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=69.616 | | 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)=-22321.988 E(kin)=5451.572 temperature=200.055 | | Etotal =-27773.560 grad(E)=22.161 E(BOND)=2325.203 E(ANGL)=1527.766 | | E(DIHE)=3973.956 E(IMPR)=371.151 E(VDW )=2271.863 E(ELEC)=-38321.678 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=64.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.475 E(kin)=25.075 temperature=0.920 | | Etotal =28.707 grad(E)=0.123 E(BOND)=57.471 E(ANGL)=20.112 | | E(DIHE)=7.218 E(IMPR)=7.802 E(VDW )=23.533 E(ELEC)=74.254 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=3.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22135.317 E(kin)=5482.274 temperature=201.182 | | Etotal =-27617.591 grad(E)=22.356 E(BOND)=2336.820 E(ANGL)=1556.265 | | E(DIHE)=3979.533 E(IMPR)=367.940 E(VDW )=2279.999 E(ELEC)=-38217.308 | | E(HARM)=0.000 E(CDIH)=15.436 E(NCS )=0.000 E(NOE )=63.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.096 E(kin)=52.455 temperature=1.925 | | Etotal =218.779 grad(E)=0.331 E(BOND)=61.371 E(ANGL)=42.079 | | E(DIHE)=8.400 E(IMPR)=14.491 E(VDW )=78.625 E(ELEC)=210.276 | | E(HARM)=0.000 E(CDIH)=3.168 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00479 0.01683 -0.00085 ang. mom. [amu A/ps] : 176733.41396 72669.88654 -20300.44505 kin. ener. [Kcal/mol] : 0.16770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-22980.486 E(kin)=4754.237 temperature=174.465 | | Etotal =-27734.723 grad(E)=22.102 E(BOND)=2384.699 E(ANGL)=1628.401 | | E(DIHE)=3965.630 E(IMPR)=388.676 E(VDW )=2316.343 E(ELEC)=-38504.794 | | E(HARM)=0.000 E(CDIH)=16.705 E(NCS )=0.000 E(NOE )=69.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1167776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23652.163 E(kin)=4812.835 temperature=176.616 | | Etotal =-28464.998 grad(E)=20.871 E(BOND)=2268.846 E(ANGL)=1391.394 | | E(DIHE)=3974.019 E(IMPR)=327.473 E(VDW )=2427.880 E(ELEC)=-38919.379 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=52.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23354.983 E(kin)=4851.708 temperature=178.042 | | Etotal =-28206.691 grad(E)=21.200 E(BOND)=2242.706 E(ANGL)=1447.630 | | E(DIHE)=3963.865 E(IMPR)=351.207 E(VDW )=2305.511 E(ELEC)=-38594.722 | | E(HARM)=0.000 E(CDIH)=15.138 E(NCS )=0.000 E(NOE )=61.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.576 E(kin)=37.920 temperature=1.392 | | Etotal =203.073 grad(E)=0.300 E(BOND)=46.190 E(ANGL)=49.965 | | E(DIHE)=8.520 E(IMPR)=13.637 E(VDW )=48.726 E(ELEC)=156.554 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=6.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23876.140 E(kin)=4787.494 temperature=175.686 | | Etotal =-28663.635 grad(E)=20.606 E(BOND)=2248.209 E(ANGL)=1349.683 | | E(DIHE)=3961.392 E(IMPR)=319.721 E(VDW )=2443.151 E(ELEC)=-39072.369 | | E(HARM)=0.000 E(CDIH)=19.378 E(NCS )=0.000 E(NOE )=67.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23769.527 E(kin)=4795.269 temperature=175.971 | | Etotal =-28564.797 grad(E)=20.761 E(BOND)=2195.354 E(ANGL)=1395.570 | | E(DIHE)=3964.849 E(IMPR)=331.335 E(VDW )=2445.309 E(ELEC)=-38971.162 | | E(HARM)=0.000 E(CDIH)=14.189 E(NCS )=0.000 E(NOE )=59.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.861 E(kin)=27.717 temperature=1.017 | | Etotal =70.784 grad(E)=0.207 E(BOND)=39.884 E(ANGL)=22.625 | | E(DIHE)=5.842 E(IMPR)=10.594 E(VDW )=16.154 E(ELEC)=51.968 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=5.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23562.255 E(kin)=4823.489 temperature=177.006 | | Etotal =-28385.744 grad(E)=20.980 E(BOND)=2219.030 E(ANGL)=1421.600 | | E(DIHE)=3964.357 E(IMPR)=341.271 E(VDW )=2375.410 E(ELEC)=-38782.942 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=60.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=261.884 E(kin)=43.582 temperature=1.599 | | Etotal =234.914 grad(E)=0.339 E(BOND)=49.221 E(ANGL)=46.709 | | E(DIHE)=7.321 E(IMPR)=15.743 E(VDW )=78.762 E(ELEC)=221.431 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23940.399 E(kin)=4803.088 temperature=176.258 | | Etotal =-28743.487 grad(E)=20.495 E(BOND)=2195.379 E(ANGL)=1339.124 | | E(DIHE)=3974.146 E(IMPR)=306.099 E(VDW )=2566.289 E(ELEC)=-39203.957 | | E(HARM)=0.000 E(CDIH)=17.881 E(NCS )=0.000 E(NOE )=61.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23918.347 E(kin)=4776.807 temperature=175.293 | | Etotal =-28695.154 grad(E)=20.632 E(BOND)=2186.181 E(ANGL)=1377.343 | | E(DIHE)=3969.892 E(IMPR)=321.912 E(VDW )=2476.259 E(ELEC)=-39105.604 | | E(HARM)=0.000 E(CDIH)=15.313 E(NCS )=0.000 E(NOE )=63.550 | | 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)=22.235 E(kin)=29.794 temperature=1.093 | | Etotal =34.285 grad(E)=0.176 E(BOND)=36.977 E(ANGL)=23.695 | | E(DIHE)=8.501 E(IMPR)=8.209 E(VDW )=52.683 E(ELEC)=87.078 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23680.953 E(kin)=4807.928 temperature=176.435 | | Etotal =-28488.881 grad(E)=20.864 E(BOND)=2208.080 E(ANGL)=1406.848 | | E(DIHE)=3966.202 E(IMPR)=334.818 E(VDW )=2409.026 E(ELEC)=-38890.496 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=61.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.149 E(kin)=45.237 temperature=1.660 | | Etotal =241.777 grad(E)=0.338 E(BOND)=48.069 E(ANGL)=45.573 | | E(DIHE)=8.163 E(IMPR)=16.461 E(VDW )=85.562 E(ELEC)=241.560 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=5.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23935.871 E(kin)=4767.445 temperature=174.950 | | Etotal =-28703.316 grad(E)=20.547 E(BOND)=2213.895 E(ANGL)=1367.517 | | E(DIHE)=3971.538 E(IMPR)=343.253 E(VDW )=2571.731 E(ELEC)=-39245.418 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=60.864 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23946.446 E(kin)=4767.426 temperature=174.949 | | Etotal =-28713.872 grad(E)=20.614 E(BOND)=2184.233 E(ANGL)=1373.537 | | E(DIHE)=3975.226 E(IMPR)=317.022 E(VDW )=2537.178 E(ELEC)=-39181.948 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=65.385 | | 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)=10.427 E(kin)=21.458 temperature=0.787 | | Etotal =23.520 grad(E)=0.134 E(BOND)=40.981 E(ANGL)=21.096 | | E(DIHE)=3.135 E(IMPR)=13.512 E(VDW )=20.687 E(ELEC)=47.315 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23747.326 E(kin)=4797.803 temperature=176.064 | | Etotal =-28545.129 grad(E)=20.802 E(BOND)=2202.118 E(ANGL)=1398.520 | | E(DIHE)=3968.458 E(IMPR)=330.369 E(VDW )=2441.064 E(ELEC)=-38963.359 | | E(HARM)=0.000 E(CDIH)=15.033 E(NCS )=0.000 E(NOE )=62.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=262.283 E(kin)=44.244 temperature=1.624 | | Etotal =231.239 grad(E)=0.319 E(BOND)=47.534 E(ANGL)=43.324 | | E(DIHE)=8.228 E(IMPR)=17.557 E(VDW )=93.150 E(ELEC)=245.459 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=5.609 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.01292 -0.00673 -0.00489 ang. mom. [amu A/ps] :-228251.32312-548774.20335-427778.66353 kin. ener. [Kcal/mol] : 0.12904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-24543.008 E(kin)=4114.765 temperature=150.999 | | Etotal =-28657.773 grad(E)=20.692 E(BOND)=2197.904 E(ANGL)=1416.048 | | E(DIHE)=3971.538 E(IMPR)=356.256 E(VDW )=2571.731 E(ELEC)=-39245.418 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=60.864 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1175667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25287.235 E(kin)=4093.685 temperature=150.225 | | Etotal =-29380.920 grad(E)=19.446 E(BOND)=2090.954 E(ANGL)=1236.407 | | E(DIHE)=3965.703 E(IMPR)=296.474 E(VDW )=2515.941 E(ELEC)=-39549.304 | | E(HARM)=0.000 E(CDIH)=11.735 E(NCS )=0.000 E(NOE )=51.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25009.113 E(kin)=4177.446 temperature=153.299 | | Etotal =-29186.559 grad(E)=19.765 E(BOND)=2077.384 E(ANGL)=1268.901 | | E(DIHE)=3971.470 E(IMPR)=310.174 E(VDW )=2477.704 E(ELEC)=-39360.441 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=55.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.838 E(kin)=51.723 temperature=1.898 | | Etotal =193.356 grad(E)=0.282 E(BOND)=55.945 E(ANGL)=42.519 | | E(DIHE)=4.319 E(IMPR)=17.844 E(VDW )=41.723 E(ELEC)=106.153 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=4.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1175202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25480.828 E(kin)=4141.256 temperature=151.971 | | Etotal =-29622.084 grad(E)=18.978 E(BOND)=2079.996 E(ANGL)=1226.207 | | E(DIHE)=3951.269 E(IMPR)=295.304 E(VDW )=2633.682 E(ELEC)=-39876.923 | | E(HARM)=0.000 E(CDIH)=12.491 E(NCS )=0.000 E(NOE )=55.891 | | 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)=-25365.562 E(kin)=4111.847 temperature=150.892 | | Etotal =-29477.410 grad(E)=19.361 E(BOND)=2049.181 E(ANGL)=1232.407 | | E(DIHE)=3964.970 E(IMPR)=296.259 E(VDW )=2536.804 E(ELEC)=-39622.850 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=52.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.169 E(kin)=26.608 temperature=0.976 | | Etotal =63.284 grad(E)=0.155 E(BOND)=45.963 E(ANGL)=20.842 | | E(DIHE)=8.585 E(IMPR)=6.159 E(VDW )=56.662 E(ELEC)=117.726 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=3.737 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-25187.338 E(kin)=4144.647 temperature=152.095 | | Etotal =-29331.984 grad(E)=19.563 E(BOND)=2063.282 E(ANGL)=1250.654 | | E(DIHE)=3968.220 E(IMPR)=303.216 E(VDW )=2507.254 E(ELEC)=-39491.646 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=54.143 | | 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 100 steps ----------------------- | E(kin)+E(total)=244.739 E(kin)=52.607 temperature=1.930 | | Etotal =204.559 grad(E)=0.304 E(BOND)=53.104 E(ANGL)=38.132 | | E(DIHE)=7.533 E(IMPR)=15.053 E(VDW )=57.869 E(ELEC)=172.565 | | E(HARM)=0.000 E(CDIH)=1.298 E(NCS )=0.000 E(NOE )=4.208 | | 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 1175926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25466.192 E(kin)=4104.915 temperature=150.637 | | Etotal =-29571.107 grad(E)=19.116 E(BOND)=2077.321 E(ANGL)=1232.267 | | E(DIHE)=3960.935 E(IMPR)=289.187 E(VDW )=2673.744 E(ELEC)=-39866.288 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=50.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25490.351 E(kin)=4085.080 temperature=149.909 | | Etotal =-29575.431 grad(E)=19.204 E(BOND)=2038.199 E(ANGL)=1222.575 | | E(DIHE)=3959.169 E(IMPR)=296.853 E(VDW )=2635.532 E(ELEC)=-39796.405 | | E(HARM)=0.000 E(CDIH)=12.232 E(NCS )=0.000 E(NOE )=56.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.604 E(kin)=23.439 temperature=0.860 | | Etotal =28.669 grad(E)=0.143 E(BOND)=47.931 E(ANGL)=21.678 | | E(DIHE)=8.459 E(IMPR)=6.294 E(VDW )=17.675 E(ELEC)=47.047 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25288.342 E(kin)=4124.791 temperature=151.367 | | Etotal =-29413.133 grad(E)=19.443 E(BOND)=2054.921 E(ANGL)=1241.294 | | E(DIHE)=3965.203 E(IMPR)=301.095 E(VDW )=2550.013 E(ELEC)=-39593.232 | | E(HARM)=0.000 E(CDIH)=12.672 E(NCS )=0.000 E(NOE )=54.900 | | 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 150 steps ----------------------- | E(kin)+E(total)=245.819 E(kin)=53.071 temperature=1.948 | | Etotal =203.324 grad(E)=0.312 E(BOND)=52.779 E(ANGL)=36.072 | | E(DIHE)=8.938 E(IMPR)=13.163 E(VDW )=77.417 E(ELEC)=203.051 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=4.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1177824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25519.017 E(kin)=4100.494 temperature=150.475 | | Etotal =-29619.511 grad(E)=19.213 E(BOND)=2046.423 E(ANGL)=1252.861 | | E(DIHE)=3950.970 E(IMPR)=297.889 E(VDW )=2606.121 E(ELEC)=-39851.280 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=67.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25491.592 E(kin)=4094.575 temperature=150.258 | | Etotal =-29586.168 grad(E)=19.199 E(BOND)=2036.629 E(ANGL)=1225.205 | | E(DIHE)=3959.634 E(IMPR)=299.129 E(VDW )=2622.709 E(ELEC)=-39802.512 | | E(HARM)=0.000 E(CDIH)=11.340 E(NCS )=0.000 E(NOE )=61.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.319 E(kin)=18.918 temperature=0.694 | | Etotal =26.465 grad(E)=0.136 E(BOND)=44.655 E(ANGL)=20.640 | | E(DIHE)=4.414 E(IMPR)=10.887 E(VDW )=17.539 E(ELEC)=46.633 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=6.478 | | 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)=-25339.155 E(kin)=4117.237 temperature=151.089 | | Etotal =-29456.392 grad(E)=19.382 E(BOND)=2050.348 E(ANGL)=1237.272 | | E(DIHE)=3963.811 E(IMPR)=300.604 E(VDW )=2568.187 E(ELEC)=-39645.552 | | E(HARM)=0.000 E(CDIH)=12.339 E(NCS )=0.000 E(NOE )=56.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.543 E(kin)=48.714 temperature=1.788 | | Etotal =191.819 grad(E)=0.298 E(BOND)=51.483 E(ANGL)=33.630 | | E(DIHE)=8.402 E(IMPR)=12.661 E(VDW )=74.585 E(ELEC)=199.194 | | E(HARM)=0.000 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=5.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.01145 0.01812 0.00512 ang. mom. [amu A/ps] : -3935.61754 -21060.10266 325182.46694 kin. ener. [Kcal/mol] : 0.26536 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-26226.330 E(kin)=3341.408 temperature=122.619 | | Etotal =-29567.738 grad(E)=19.388 E(BOND)=2046.423 E(ANGL)=1296.249 | | E(DIHE)=3950.970 E(IMPR)=306.274 E(VDW )=2606.121 E(ELEC)=-39851.280 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=67.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26882.450 E(kin)=3441.228 temperature=126.282 | | Etotal =-30323.677 grad(E)=17.838 E(BOND)=1912.659 E(ANGL)=1088.670 | | E(DIHE)=3972.394 E(IMPR)=255.043 E(VDW )=2625.747 E(ELEC)=-40244.542 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=55.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26602.345 E(kin)=3487.716 temperature=127.988 | | Etotal =-30090.061 grad(E)=18.217 E(BOND)=1921.902 E(ANGL)=1120.952 | | E(DIHE)=3966.613 E(IMPR)=271.563 E(VDW )=2592.144 E(ELEC)=-40035.714 | | E(HARM)=0.000 E(CDIH)=11.890 E(NCS )=0.000 E(NOE )=60.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.605 E(kin)=40.388 temperature=1.482 | | Etotal =184.891 grad(E)=0.332 E(BOND)=37.614 E(ANGL)=44.685 | | E(DIHE)=6.655 E(IMPR)=11.960 E(VDW )=11.651 E(ELEC)=121.766 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1180395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27031.646 E(kin)=3413.550 temperature=125.266 | | Etotal =-30445.196 grad(E)=17.680 E(BOND)=1924.534 E(ANGL)=1062.516 | | E(DIHE)=3930.807 E(IMPR)=260.074 E(VDW )=2732.261 E(ELEC)=-40427.384 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=58.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26944.974 E(kin)=3423.537 temperature=125.633 | | Etotal =-30368.510 grad(E)=17.801 E(BOND)=1881.892 E(ANGL)=1089.665 | | E(DIHE)=3952.933 E(IMPR)=259.983 E(VDW )=2668.854 E(ELEC)=-40290.158 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=54.319 | | 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 50 steps ----------------------- | E(kin)+E(total)=46.439 E(kin)=20.471 temperature=0.751 | | Etotal =54.839 grad(E)=0.131 E(BOND)=29.147 E(ANGL)=20.971 | | E(DIHE)=13.466 E(IMPR)=7.514 E(VDW )=28.249 E(ELEC)=61.755 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=1.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26773.659 E(kin)=3455.626 temperature=126.810 | | Etotal =-30229.286 grad(E)=18.009 E(BOND)=1901.897 E(ANGL)=1105.308 | | E(DIHE)=3959.773 E(IMPR)=265.773 E(VDW )=2630.499 E(ELEC)=-40162.936 | | E(HARM)=0.000 E(CDIH)=12.946 E(NCS )=0.000 E(NOE )=57.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=226.624 E(kin)=45.331 temperature=1.663 | | Etotal =194.883 grad(E)=0.327 E(BOND)=39.146 E(ANGL)=38.249 | | E(DIHE)=12.633 E(IMPR)=11.544 E(VDW )=44.023 E(ELEC)=159.705 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=4.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1182527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27053.047 E(kin)=3414.534 temperature=125.302 | | Etotal =-30467.581 grad(E)=17.455 E(BOND)=1891.725 E(ANGL)=1061.444 | | E(DIHE)=3951.642 E(IMPR)=255.841 E(VDW )=2731.521 E(ELEC)=-40424.964 | | E(HARM)=0.000 E(CDIH)=13.259 E(NCS )=0.000 E(NOE )=51.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27053.779 E(kin)=3408.347 temperature=125.075 | | Etotal =-30462.127 grad(E)=17.658 E(BOND)=1873.166 E(ANGL)=1071.850 | | E(DIHE)=3942.143 E(IMPR)=263.350 E(VDW )=2736.958 E(ELEC)=-40415.917 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=54.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.169 E(kin)=17.432 temperature=0.640 | | Etotal =18.548 grad(E)=0.124 E(BOND)=25.664 E(ANGL)=15.385 | | E(DIHE)=7.931 E(IMPR)=5.290 E(VDW )=6.424 E(ELEC)=30.565 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26867.033 E(kin)=3439.867 temperature=126.232 | | Etotal =-30306.899 grad(E)=17.892 E(BOND)=1892.320 E(ANGL)=1094.156 | | E(DIHE)=3953.896 E(IMPR)=264.965 E(VDW )=2665.985 E(ELEC)=-40247.263 | | E(HARM)=0.000 E(CDIH)=12.616 E(NCS )=0.000 E(NOE )=56.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.415 E(kin)=44.361 temperature=1.628 | | Etotal =193.603 grad(E)=0.322 E(BOND)=37.743 E(ANGL)=36.097 | | E(DIHE)=14.015 E(IMPR)=9.974 E(VDW )=61.841 E(ELEC)=177.588 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1185602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27042.101 E(kin)=3432.795 temperature=125.973 | | Etotal =-30474.896 grad(E)=17.450 E(BOND)=1889.090 E(ANGL)=1043.971 | | E(DIHE)=3958.366 E(IMPR)=267.392 E(VDW )=2709.772 E(ELEC)=-40417.671 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=62.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27052.550 E(kin)=3405.748 temperature=124.980 | | Etotal =-30458.299 grad(E)=17.660 E(BOND)=1878.056 E(ANGL)=1082.041 | | E(DIHE)=3953.255 E(IMPR)=258.502 E(VDW )=2700.190 E(ELEC)=-40395.160 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=51.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.219 E(kin)=16.983 temperature=0.623 | | Etotal =19.536 grad(E)=0.108 E(BOND)=26.096 E(ANGL)=15.749 | | E(DIHE)=5.759 E(IMPR)=9.077 E(VDW )=10.206 E(ELEC)=29.028 | | E(HARM)=0.000 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26913.412 E(kin)=3431.337 temperature=125.919 | | Etotal =-30344.749 grad(E)=17.834 E(BOND)=1888.754 E(ANGL)=1091.127 | | E(DIHE)=3953.736 E(IMPR)=263.349 E(VDW )=2674.537 E(ELEC)=-40284.237 | | E(HARM)=0.000 E(CDIH)=12.750 E(NCS )=0.000 E(NOE )=55.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.774 E(kin)=42.028 temperature=1.542 | | Etotal =180.291 grad(E)=0.301 E(BOND)=35.733 E(ANGL)=32.661 | | E(DIHE)=12.478 E(IMPR)=10.151 E(VDW )=55.800 E(ELEC)=167.227 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=5.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00811 -0.02443 -0.01517 ang. mom. [amu A/ps] : 206783.23487 410004.43562 144766.67143 kin. ener. [Kcal/mol] : 0.48773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-27689.381 E(kin)=2751.463 temperature=100.970 | | Etotal =-30440.845 grad(E)=17.549 E(BOND)=1889.090 E(ANGL)=1078.022 | | E(DIHE)=3958.366 E(IMPR)=267.392 E(VDW )=2709.772 E(ELEC)=-40417.671 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=62.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1188466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28416.093 E(kin)=2741.713 temperature=100.612 | | Etotal =-31157.806 grad(E)=15.931 E(BOND)=1771.041 E(ANGL)=912.001 | | E(DIHE)=3954.461 E(IMPR)=227.377 E(VDW )=2830.265 E(ELEC)=-40919.518 | | E(HARM)=0.000 E(CDIH)=10.241 E(NCS )=0.000 E(NOE )=56.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28143.991 E(kin)=2813.163 temperature=103.234 | | Etotal =-30957.154 grad(E)=16.252 E(BOND)=1760.266 E(ANGL)=964.425 | | E(DIHE)=3951.663 E(IMPR)=239.883 E(VDW )=2718.148 E(ELEC)=-40658.346 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=54.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.186 E(kin)=47.571 temperature=1.746 | | Etotal =190.600 grad(E)=0.397 E(BOND)=37.105 E(ANGL)=41.627 | | E(DIHE)=3.974 E(IMPR)=15.517 E(VDW )=48.947 E(ELEC)=157.423 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=2.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28568.560 E(kin)=2727.446 temperature=100.088 | | Etotal =-31296.005 grad(E)=15.574 E(BOND)=1781.853 E(ANGL)=890.246 | | E(DIHE)=3936.064 E(IMPR)=237.437 E(VDW )=3013.169 E(ELEC)=-41220.487 | | E(HARM)=0.000 E(CDIH)=9.267 E(NCS )=0.000 E(NOE )=56.446 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-28497.226 E(kin)=2742.861 temperature=100.654 | | Etotal =-31240.088 grad(E)=15.761 E(BOND)=1742.408 E(ANGL)=914.005 | | E(DIHE)=3941.697 E(IMPR)=237.131 E(VDW )=2945.907 E(ELEC)=-41085.265 | | E(HARM)=0.000 E(CDIH)=11.118 E(NCS )=0.000 E(NOE )=52.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.848 E(kin)=16.214 temperature=0.595 | | Etotal =47.824 grad(E)=0.163 E(BOND)=25.879 E(ANGL)=16.842 | | E(DIHE)=6.323 E(IMPR)=5.890 E(VDW )=58.190 E(ELEC)=89.595 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=3.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28320.609 E(kin)=2778.012 temperature=101.944 | | Etotal =-31098.621 grad(E)=16.006 E(BOND)=1751.337 E(ANGL)=939.215 | | E(DIHE)=3946.680 E(IMPR)=238.507 E(VDW )=2832.027 E(ELEC)=-40871.806 | | E(HARM)=0.000 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=53.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=240.564 E(kin)=49.985 temperature=1.834 | | Etotal =198.294 grad(E)=0.390 E(BOND)=33.211 E(ANGL)=40.544 | | E(DIHE)=7.260 E(IMPR)=11.816 E(VDW )=125.934 E(ELEC)=248.937 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=3.434 | | 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 1191139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28595.153 E(kin)=2757.013 temperature=101.173 | | Etotal =-31352.166 grad(E)=15.483 E(BOND)=1753.196 E(ANGL)=890.457 | | E(DIHE)=3962.725 E(IMPR)=215.658 E(VDW )=2846.976 E(ELEC)=-41076.470 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=46.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28583.129 E(kin)=2728.968 temperature=100.144 | | Etotal =-31312.097 grad(E)=15.634 E(BOND)=1727.078 E(ANGL)=912.134 | | E(DIHE)=3945.872 E(IMPR)=224.830 E(VDW )=2912.302 E(ELEC)=-41100.125 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=53.503 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.797 E(kin)=13.505 temperature=0.496 | | Etotal =14.179 grad(E)=0.089 E(BOND)=25.999 E(ANGL)=13.311 | | E(DIHE)=8.983 E(IMPR)=8.132 E(VDW )=45.947 E(ELEC)=48.898 | | E(HARM)=0.000 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=2.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28408.115 E(kin)=2761.664 temperature=101.344 | | Etotal =-31169.780 grad(E)=15.882 E(BOND)=1743.251 E(ANGL)=930.188 | | E(DIHE)=3946.411 E(IMPR)=233.948 E(VDW )=2858.785 E(ELEC)=-40947.912 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=53.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=232.178 E(kin)=47.550 temperature=1.745 | | Etotal =190.809 grad(E)=0.367 E(BOND)=33.037 E(ANGL)=36.303 | | E(DIHE)=7.886 E(IMPR)=12.518 E(VDW )=112.733 E(ELEC)=231.721 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=3.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28547.534 E(kin)=2695.140 temperature=98.903 | | Etotal =-31242.674 grad(E)=15.699 E(BOND)=1761.566 E(ANGL)=957.002 | | E(DIHE)=3938.453 E(IMPR)=231.285 E(VDW )=2844.128 E(ELEC)=-41046.827 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=59.248 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-28570.042 E(kin)=2717.726 temperature=99.732 | | Etotal =-31287.768 grad(E)=15.650 E(BOND)=1725.792 E(ANGL)=909.914 | | E(DIHE)=3951.008 E(IMPR)=230.486 E(VDW )=2844.758 E(ELEC)=-41014.172 | | E(HARM)=0.000 E(CDIH)=10.171 E(NCS )=0.000 E(NOE )=54.275 | | 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)=17.989 E(kin)=12.447 temperature=0.457 | | Etotal =20.988 grad(E)=0.076 E(BOND)=25.730 E(ANGL)=18.662 | | E(DIHE)=7.020 E(IMPR)=6.573 E(VDW )=9.000 E(ELEC)=26.952 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28448.597 E(kin)=2750.680 temperature=100.941 | | Etotal =-31199.277 grad(E)=15.824 E(BOND)=1738.886 E(ANGL)=925.119 | | E(DIHE)=3947.560 E(IMPR)=233.083 E(VDW )=2855.279 E(ELEC)=-40964.477 | | E(HARM)=0.000 E(CDIH)=11.384 E(NCS )=0.000 E(NOE )=53.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.137 E(kin)=45.787 temperature=1.680 | | Etotal =173.281 grad(E)=0.336 E(BOND)=32.268 E(ANGL)=33.949 | | E(DIHE)=7.932 E(IMPR)=11.427 E(VDW )=97.922 E(ELEC)=203.164 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=3.208 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00355 0.01326 0.00566 ang. mom. [amu A/ps] :-127623.25660 -42861.82575 -46147.88125 kin. ener. [Kcal/mol] : 0.12041 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-29185.639 E(kin)=2057.035 temperature=75.487 | | Etotal =-31242.674 grad(E)=15.699 E(BOND)=1761.566 E(ANGL)=957.002 | | E(DIHE)=3938.453 E(IMPR)=231.285 E(VDW )=2844.128 E(ELEC)=-41046.827 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1195633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29959.702 E(kin)=2089.602 temperature=76.682 | | Etotal =-32049.304 grad(E)=13.661 E(BOND)=1608.657 E(ANGL)=785.845 | | E(DIHE)=3950.432 E(IMPR)=192.525 E(VDW )=2960.575 E(ELEC)=-41607.709 | | E(HARM)=0.000 E(CDIH)=11.248 E(NCS )=0.000 E(NOE )=49.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29671.195 E(kin)=2138.520 temperature=78.477 | | Etotal =-31809.716 grad(E)=14.180 E(BOND)=1615.714 E(ANGL)=813.085 | | E(DIHE)=3942.805 E(IMPR)=207.819 E(VDW )=2846.943 E(ELEC)=-41296.792 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=50.665 | | 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)=242.730 E(kin)=52.485 temperature=1.926 | | Etotal =204.394 grad(E)=0.444 E(BOND)=39.146 E(ANGL)=32.757 | | E(DIHE)=3.633 E(IMPR)=7.744 E(VDW )=48.531 E(ELEC)=176.313 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=3.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30076.358 E(kin)=2054.635 temperature=75.398 | | Etotal =-32130.993 grad(E)=13.408 E(BOND)=1614.947 E(ANGL)=743.592 | | E(DIHE)=3944.358 E(IMPR)=195.772 E(VDW )=3097.965 E(ELEC)=-41790.871 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=54.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30028.407 E(kin)=2056.784 temperature=75.477 | | Etotal =-32085.191 grad(E)=13.612 E(BOND)=1584.908 E(ANGL)=773.531 | | E(DIHE)=3944.320 E(IMPR)=197.060 E(VDW )=3047.798 E(ELEC)=-41695.813 | | E(HARM)=0.000 E(CDIH)=10.483 E(NCS )=0.000 E(NOE )=52.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.988 E(kin)=19.839 temperature=0.728 | | Etotal =29.070 grad(E)=0.161 E(BOND)=29.475 E(ANGL)=15.426 | | E(DIHE)=4.718 E(IMPR)=4.305 E(VDW )=44.252 E(ELEC)=70.404 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29849.801 E(kin)=2097.652 temperature=76.977 | | Etotal =-31947.453 grad(E)=13.896 E(BOND)=1600.311 E(ANGL)=793.308 | | E(DIHE)=3943.562 E(IMPR)=202.440 E(VDW )=2947.370 E(ELEC)=-41496.302 | | E(HARM)=0.000 E(CDIH)=10.265 E(NCS )=0.000 E(NOE )=51.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.389 E(kin)=56.959 temperature=2.090 | | Etotal =200.706 grad(E)=0.439 E(BOND)=37.919 E(ANGL)=32.351 | | E(DIHE)=4.278 E(IMPR)=8.258 E(VDW )=110.645 E(ELEC)=240.470 | | E(HARM)=0.000 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=3.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30069.449 E(kin)=2046.810 temperature=75.111 | | Etotal =-32116.259 grad(E)=13.499 E(BOND)=1575.816 E(ANGL)=766.890 | | E(DIHE)=3945.087 E(IMPR)=202.691 E(VDW )=2998.440 E(ELEC)=-41667.388 | | E(HARM)=0.000 E(CDIH)=9.114 E(NCS )=0.000 E(NOE )=53.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30090.286 E(kin)=2042.874 temperature=74.967 | | Etotal =-32133.161 grad(E)=13.507 E(BOND)=1578.098 E(ANGL)=765.458 | | E(DIHE)=3943.958 E(IMPR)=198.051 E(VDW )=3059.572 E(ELEC)=-41737.244 | | E(HARM)=0.000 E(CDIH)=9.824 E(NCS )=0.000 E(NOE )=49.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.882 E(kin)=17.332 temperature=0.636 | | Etotal =21.073 grad(E)=0.146 E(BOND)=25.280 E(ANGL)=11.442 | | E(DIHE)=4.036 E(IMPR)=3.868 E(VDW )=42.746 E(ELEC)=57.137 | | E(HARM)=0.000 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=4.852 | | 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)=-29929.963 E(kin)=2079.393 temperature=76.307 | | Etotal =-32009.356 grad(E)=13.767 E(BOND)=1592.906 E(ANGL)=784.024 | | E(DIHE)=3943.694 E(IMPR)=200.977 E(VDW )=2984.771 E(ELEC)=-41576.616 | | E(HARM)=0.000 E(CDIH)=10.118 E(NCS )=0.000 E(NOE )=50.770 | | 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 150 steps ----------------------- | E(kin)+E(total)=232.444 E(kin)=54.128 temperature=1.986 | | Etotal =186.191 grad(E)=0.411 E(BOND)=35.794 E(ANGL)=30.228 | | E(DIHE)=4.203 E(IMPR)=7.398 E(VDW )=107.556 E(ELEC)=229.215 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=4.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1198584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30019.275 E(kin)=2038.828 temperature=74.818 | | Etotal =-32058.103 grad(E)=13.838 E(BOND)=1607.836 E(ANGL)=793.001 | | E(DIHE)=3956.588 E(IMPR)=196.538 E(VDW )=2917.181 E(ELEC)=-41593.504 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=51.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30048.617 E(kin)=2038.184 temperature=74.795 | | Etotal =-32086.801 grad(E)=13.579 E(BOND)=1576.195 E(ANGL)=785.033 | | E(DIHE)=3950.372 E(IMPR)=199.383 E(VDW )=2954.499 E(ELEC)=-41613.784 | | E(HARM)=0.000 E(CDIH)=10.956 E(NCS )=0.000 E(NOE )=50.546 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.644 E(kin)=12.326 temperature=0.452 | | Etotal =20.546 grad(E)=0.130 E(BOND)=23.857 E(ANGL)=12.772 | | E(DIHE)=5.947 E(IMPR)=4.257 E(VDW )=43.517 E(ELEC)=52.591 | | E(HARM)=0.000 E(CDIH)=1.271 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29959.626 E(kin)=2069.091 temperature=75.929 | | Etotal =-32028.717 grad(E)=13.720 E(BOND)=1588.729 E(ANGL)=784.276 | | E(DIHE)=3945.364 E(IMPR)=200.578 E(VDW )=2977.203 E(ELEC)=-41585.908 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=50.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.903 E(kin)=50.535 temperature=1.854 | | Etotal =165.016 grad(E)=0.371 E(BOND)=33.994 E(ANGL)=26.949 | | E(DIHE)=5.518 E(IMPR)=6.786 E(VDW )=96.548 E(ELEC)=200.886 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=4.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : -0.00162 0.00162 0.01075 ang. mom. [amu A/ps] :-112111.93478-106781.20828 13233.64943 kin. ener. [Kcal/mol] : 0.06597 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-30674.896 E(kin)=1383.207 temperature=50.759 | | Etotal =-32058.103 grad(E)=13.838 E(BOND)=1607.836 E(ANGL)=793.001 | | E(DIHE)=3956.588 E(IMPR)=196.538 E(VDW )=2917.181 E(ELEC)=-41593.504 | | E(HARM)=0.000 E(CDIH)=12.296 E(NCS )=0.000 E(NOE )=51.962 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1199032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31431.426 E(kin)=1397.960 temperature=51.301 | | Etotal =-32829.386 grad(E)=11.199 E(BOND)=1424.772 E(ANGL)=648.972 | | E(DIHE)=3936.970 E(IMPR)=168.028 E(VDW )=2989.415 E(ELEC)=-42055.556 | | E(HARM)=0.000 E(CDIH)=8.943 E(NCS )=0.000 E(NOE )=49.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31154.994 E(kin)=1454.381 temperature=53.371 | | Etotal =-32609.375 grad(E)=11.821 E(BOND)=1443.488 E(ANGL)=679.024 | | E(DIHE)=3947.789 E(IMPR)=178.419 E(VDW )=2909.419 E(ELEC)=-41828.008 | | E(HARM)=0.000 E(CDIH)=9.632 E(NCS )=0.000 E(NOE )=50.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.511 E(kin)=51.022 temperature=1.872 | | Etotal =188.898 grad(E)=0.549 E(BOND)=36.954 E(ANGL)=33.156 | | E(DIHE)=5.612 E(IMPR)=7.609 E(VDW )=41.074 E(ELEC)=149.004 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=1.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1199925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31544.094 E(kin)=1374.172 temperature=50.428 | | Etotal =-32918.266 grad(E)=10.957 E(BOND)=1444.422 E(ANGL)=612.975 | | E(DIHE)=3939.380 E(IMPR)=165.309 E(VDW )=3162.998 E(ELEC)=-42307.227 | | E(HARM)=0.000 E(CDIH)=9.106 E(NCS )=0.000 E(NOE )=54.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31492.415 E(kin)=1375.541 temperature=50.478 | | Etotal =-32867.957 grad(E)=11.166 E(BOND)=1420.500 E(ANGL)=638.153 | | E(DIHE)=3938.273 E(IMPR)=168.543 E(VDW )=3105.484 E(ELEC)=-42196.940 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=49.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.791 E(kin)=15.052 temperature=0.552 | | Etotal =31.388 grad(E)=0.177 E(BOND)=22.014 E(ANGL)=12.362 | | E(DIHE)=2.200 E(IMPR)=3.176 E(VDW )=60.923 E(ELEC)=84.127 | | E(HARM)=0.000 E(CDIH)=1.049 E(NCS )=0.000 E(NOE )=4.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31323.705 E(kin)=1414.961 temperature=51.925 | | Etotal =-32738.666 grad(E)=11.493 E(BOND)=1431.994 E(ANGL)=658.589 | | E(DIHE)=3943.031 E(IMPR)=173.481 E(VDW )=3007.451 E(ELEC)=-42012.474 | | E(HARM)=0.000 E(CDIH)=9.189 E(NCS )=0.000 E(NOE )=50.073 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.980 E(kin)=54.487 temperature=1.999 | | Etotal =187.216 grad(E)=0.523 E(BOND)=32.515 E(ANGL)=32.306 | | E(DIHE)=6.388 E(IMPR)=7.641 E(VDW )=110.949 E(ELEC)=220.607 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=3.658 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1201024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31529.116 E(kin)=1372.854 temperature=50.379 | | Etotal =-32901.970 grad(E)=11.072 E(BOND)=1445.398 E(ANGL)=638.860 | | E(DIHE)=3936.506 E(IMPR)=160.761 E(VDW )=3108.415 E(ELEC)=-42249.040 | | E(HARM)=0.000 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=48.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-31536.144 E(kin)=1360.803 temperature=49.937 | | Etotal =-32896.947 grad(E)=11.081 E(BOND)=1415.711 E(ANGL)=639.627 | | E(DIHE)=3936.628 E(IMPR)=164.605 E(VDW )=3135.088 E(ELEC)=-42246.458 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=48.623 | | 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)=11.846 E(kin)=11.835 temperature=0.434 | | Etotal =15.829 grad(E)=0.101 E(BOND)=22.523 E(ANGL)=8.630 | | E(DIHE)=2.189 E(IMPR)=2.823 E(VDW )=25.245 E(ELEC)=41.192 | | E(HARM)=0.000 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=2.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31394.518 E(kin)=1396.908 temperature=51.262 | | Etotal =-32791.426 grad(E)=11.356 E(BOND)=1426.566 E(ANGL)=652.268 | | E(DIHE)=3940.897 E(IMPR)=170.522 E(VDW )=3049.997 E(ELEC)=-42090.469 | | E(HARM)=0.000 E(CDIH)=9.202 E(NCS )=0.000 E(NOE )=49.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.532 E(kin)=51.747 temperature=1.899 | | Etotal =170.345 grad(E)=0.473 E(BOND)=30.542 E(ANGL)=28.293 | | E(DIHE)=6.157 E(IMPR)=7.686 E(VDW )=109.723 E(ELEC)=212.549 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=3.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31502.605 E(kin)=1347.398 temperature=49.445 | | Etotal =-32850.003 grad(E)=11.194 E(BOND)=1455.320 E(ANGL)=656.309 | | E(DIHE)=3937.109 E(IMPR)=170.696 E(VDW )=3037.834 E(ELEC)=-42169.515 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=53.689 | | 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)=-31521.863 E(kin)=1358.809 temperature=49.864 | | Etotal =-32880.672 grad(E)=11.104 E(BOND)=1415.335 E(ANGL)=636.034 | | E(DIHE)=3939.765 E(IMPR)=168.012 E(VDW )=3056.694 E(ELEC)=-42153.644 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=49.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.460 E(kin)=10.552 temperature=0.387 | | Etotal =13.530 grad(E)=0.111 E(BOND)=26.746 E(ANGL)=9.888 | | E(DIHE)=3.476 E(IMPR)=3.643 E(VDW )=31.304 E(ELEC)=39.819 | | E(HARM)=0.000 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=1.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-31426.354 E(kin)=1387.384 temperature=50.913 | | Etotal =-32813.738 grad(E)=11.293 E(BOND)=1423.758 E(ANGL)=648.210 | | E(DIHE)=3940.614 E(IMPR)=169.895 E(VDW )=3051.671 E(ELEC)=-42106.263 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=49.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.488 E(kin)=48.045 temperature=1.763 | | Etotal =152.651 grad(E)=0.427 E(BOND)=30.035 E(ANGL)=25.966 | | E(DIHE)=5.630 E(IMPR)=6.987 E(VDW )=96.347 E(ELEC)=187.156 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=3.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 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: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 SELRPN: 1413 atoms have been selected out of 9142 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 SELRPN: 9142 atoms have been selected out of 9142 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: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 SELRPN: 15 atoms have been selected out of 9142 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: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 SELRPN: 6 atoms have been selected out of 9142 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: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 SELRPN: 12 atoms have been selected out of 9142 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: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 SELRPN: 8 atoms have been selected out of 9142 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 161 atoms have been selected out of 9142 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 SELRPN: 173 atoms have been selected out of 9142 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9142 atoms have been selected out of 9142 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= 27426 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 velocity [A/ps] : 0.00655 -0.00446 -0.00364 ang. mom. [amu A/ps] : 56304.01742 -58235.27475 -30886.35457 kin. ener. [Kcal/mol] : 0.04153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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)=-32172.686 E(kin)=677.317 temperature=24.855 | | Etotal =-32850.003 grad(E)=11.194 E(BOND)=1455.320 E(ANGL)=656.309 | | E(DIHE)=3937.109 E(IMPR)=170.696 E(VDW )=3037.834 E(ELEC)=-42169.515 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=53.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1204116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32896.563 E(kin)=710.140 temperature=26.060 | | Etotal =-33606.703 grad(E)=7.804 E(BOND)=1280.677 E(ANGL)=499.339 | | E(DIHE)=3929.337 E(IMPR)=137.103 E(VDW )=3120.355 E(ELEC)=-42628.076 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=46.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32635.334 E(kin)=769.694 temperature=28.245 | | Etotal =-33405.027 grad(E)=8.517 E(BOND)=1277.780 E(ANGL)=523.742 | | E(DIHE)=3932.998 E(IMPR)=148.404 E(VDW )=3041.665 E(ELEC)=-42385.705 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=48.012 | | 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)=221.218 E(kin)=51.208 temperature=1.879 | | Etotal =180.831 grad(E)=0.717 E(BOND)=36.546 E(ANGL)=30.478 | | E(DIHE)=2.297 E(IMPR)=7.992 E(VDW )=41.878 E(ELEC)=158.351 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1205218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32994.921 E(kin)=692.787 temperature=25.423 | | Etotal =-33687.709 grad(E)=7.307 E(BOND)=1289.557 E(ANGL)=465.486 | | E(DIHE)=3930.037 E(IMPR)=135.896 E(VDW )=3266.547 E(ELEC)=-42832.928 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=48.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32954.204 E(kin)=692.596 temperature=25.416 | | Etotal =-33646.800 grad(E)=7.682 E(BOND)=1254.797 E(ANGL)=494.332 | | E(DIHE)=3929.633 E(IMPR)=137.814 E(VDW )=3213.256 E(ELEC)=-42732.430 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=47.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.268 E(kin)=15.505 temperature=0.569 | | Etotal =27.904 grad(E)=0.306 E(BOND)=25.224 E(ANGL)=12.192 | | E(DIHE)=1.861 E(IMPR)=2.503 E(VDW )=39.043 E(ELEC)=62.154 | | E(HARM)=0.000 E(CDIH)=0.600 E(NCS )=0.000 E(NOE )=1.268 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-32794.769 E(kin)=731.145 temperature=26.831 | | Etotal =-33525.914 grad(E)=8.099 E(BOND)=1266.289 E(ANGL)=509.037 | | E(DIHE)=3931.316 E(IMPR)=143.109 E(VDW )=3127.461 E(ELEC)=-42559.067 | | E(HARM)=0.000 E(CDIH)=8.318 E(NCS )=0.000 E(NOE )=47.626 | | 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 100 steps ----------------------- | E(kin)+E(total)=224.128 E(kin)=54.012 temperature=1.982 | | Etotal =177.067 grad(E)=0.691 E(BOND)=33.436 E(ANGL)=27.478 | | E(DIHE)=2.684 E(IMPR)=7.944 E(VDW )=94.868 E(ELEC)=211.006 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=1.527 | | 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 1205878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32986.197 E(kin)=696.820 temperature=25.571 | | Etotal =-33683.017 grad(E)=7.416 E(BOND)=1262.611 E(ANGL)=488.218 | | E(DIHE)=3934.029 E(IMPR)=135.154 E(VDW )=3203.027 E(ELEC)=-42760.288 | | E(HARM)=0.000 E(CDIH)=8.016 E(NCS )=0.000 E(NOE )=46.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32997.633 E(kin)=680.468 temperature=24.971 | | Etotal =-33678.101 grad(E)=7.573 E(BOND)=1254.612 E(ANGL)=486.409 | | E(DIHE)=3931.856 E(IMPR)=137.308 E(VDW )=3247.004 E(ELEC)=-42790.413 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=46.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.554 E(kin)=11.252 temperature=0.413 | | Etotal =13.167 grad(E)=0.184 E(BOND)=21.039 E(ANGL)=7.538 | | E(DIHE)=1.828 E(IMPR)=1.617 E(VDW )=19.158 E(ELEC)=30.207 | | E(HARM)=0.000 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=1.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32862.390 E(kin)=714.253 temperature=26.211 | | Etotal =-33576.643 grad(E)=7.924 E(BOND)=1262.396 E(ANGL)=501.494 | | E(DIHE)=3931.496 E(IMPR)=141.175 E(VDW )=3167.308 E(ELEC)=-42636.183 | | E(HARM)=0.000 E(CDIH)=8.270 E(NCS )=0.000 E(NOE )=47.400 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.515 E(kin)=50.575 temperature=1.856 | | Etotal =161.575 grad(E)=0.626 E(BOND)=30.384 E(ANGL)=25.220 | | E(DIHE)=2.445 E(IMPR)=7.101 E(VDW )=96.426 E(ELEC)=204.646 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32951.442 E(kin)=661.211 temperature=24.264 | | Etotal =-33612.653 grad(E)=7.908 E(BOND)=1280.941 E(ANGL)=515.534 | | E(DIHE)=3936.104 E(IMPR)=140.784 E(VDW )=3126.231 E(ELEC)=-42668.086 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=47.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32977.251 E(kin)=676.531 temperature=24.827 | | Etotal =-33653.782 grad(E)=7.634 E(BOND)=1246.905 E(ANGL)=493.822 | | E(DIHE)=3936.475 E(IMPR)=135.645 E(VDW )=3143.467 E(ELEC)=-42666.671 | | E(HARM)=0.000 E(CDIH)=8.342 E(NCS )=0.000 E(NOE )=48.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.323 E(kin)=8.770 temperature=0.322 | | Etotal =16.818 grad(E)=0.134 E(BOND)=20.656 E(ANGL)=7.420 | | E(DIHE)=2.219 E(IMPR)=2.430 E(VDW )=25.521 E(ELEC)=37.604 | | E(HARM)=0.000 E(CDIH)=0.500 E(NCS )=0.000 E(NOE )=0.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32891.105 E(kin)=704.822 temperature=25.865 | | Etotal =-33595.928 grad(E)=7.851 E(BOND)=1258.524 E(ANGL)=499.576 | | E(DIHE)=3932.741 E(IMPR)=139.793 E(VDW )=3161.348 E(ELEC)=-42643.805 | | E(HARM)=0.000 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=47.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.721 E(kin)=46.951 temperature=1.723 | | Etotal =144.105 grad(E)=0.560 E(BOND)=29.052 E(ANGL)=22.402 | | E(DIHE)=3.219 E(IMPR)=6.710 E(VDW )=85.105 E(ELEC)=178.712 | | E(HARM)=0.000 E(CDIH)=0.657 E(NCS )=0.000 E(NOE )=1.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.99624 -6.48694 -11.15410 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= 27426 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-33612.653 grad(E)=7.908 E(BOND)=1280.941 E(ANGL)=515.534 | | E(DIHE)=3936.104 E(IMPR)=140.784 E(VDW )=3126.231 E(ELEC)=-42668.086 | | E(HARM)=0.000 E(CDIH)=8.682 E(NCS )=0.000 E(NOE )=47.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-33620.485 grad(E)=7.757 E(BOND)=1277.178 E(ANGL)=512.016 | | E(DIHE)=3936.094 E(IMPR)=140.186 E(VDW )=3126.123 E(ELEC)=-42667.883 | | E(HARM)=0.000 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=47.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33684.166 grad(E)=6.444 E(BOND)=1245.877 E(ANGL)=483.774 | | E(DIHE)=3936.020 E(IMPR)=135.537 E(VDW )=3125.204 E(ELEC)=-42666.057 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=47.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33819.203 grad(E)=4.155 E(BOND)=1160.593 E(ANGL)=433.352 | | E(DIHE)=3936.151 E(IMPR)=131.286 E(VDW )=3122.157 E(ELEC)=-42657.518 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=46.901 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33860.360 grad(E)=5.811 E(BOND)=1118.684 E(ANGL)=420.822 | | E(DIHE)=3935.777 E(IMPR)=144.063 E(VDW )=3118.684 E(ELEC)=-42652.986 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=46.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33863.809 grad(E)=4.458 E(BOND)=1125.193 E(ANGL)=422.907 | | E(DIHE)=3935.831 E(IMPR)=132.237 E(VDW )=3119.382 E(ELEC)=-42653.973 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=46.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33913.515 grad(E)=2.438 E(BOND)=1101.443 E(ANGL)=409.813 | | E(DIHE)=3934.996 E(IMPR)=121.475 E(VDW )=3115.874 E(ELEC)=-42651.768 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=46.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-33914.172 grad(E)=2.691 E(BOND)=1100.742 E(ANGL)=409.089 | | E(DIHE)=3934.904 E(IMPR)=122.422 E(VDW )=3115.478 E(ELEC)=-42651.483 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=46.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33933.024 grad(E)=2.525 E(BOND)=1093.568 E(ANGL)=404.298 | | E(DIHE)=3934.499 E(IMPR)=120.419 E(VDW )=3113.043 E(ELEC)=-42653.463 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=46.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-33933.037 grad(E)=2.594 E(BOND)=1093.443 E(ANGL)=404.216 | | E(DIHE)=3934.490 E(IMPR)=120.741 E(VDW )=3112.980 E(ELEC)=-42653.518 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=46.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33954.097 grad(E)=2.396 E(BOND)=1085.702 E(ANGL)=399.127 | | E(DIHE)=3934.451 E(IMPR)=119.990 E(VDW )=3109.725 E(ELEC)=-42657.681 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=46.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-33954.991 grad(E)=2.929 E(BOND)=1084.766 E(ANGL)=398.412 | | E(DIHE)=3934.458 E(IMPR)=122.540 E(VDW )=3108.955 E(ELEC)=-42658.730 | | E(HARM)=0.000 E(CDIH)=8.098 E(NCS )=0.000 E(NOE )=46.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-33981.346 grad(E)=2.111 E(BOND)=1080.317 E(ANGL)=393.452 | | E(DIHE)=3934.790 E(IMPR)=117.278 E(VDW )=3104.588 E(ELEC)=-42666.261 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=46.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33982.450 grad(E)=2.537 E(BOND)=1080.635 E(ANGL)=393.064 | | E(DIHE)=3934.904 E(IMPR)=119.000 E(VDW )=3103.609 E(ELEC)=-42668.137 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=46.315 | | E(COUP)=0.000 E(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 =-34001.752 grad(E)=2.659 E(BOND)=1079.488 E(ANGL)=388.968 | | E(DIHE)=3935.043 E(IMPR)=120.299 E(VDW )=3099.427 E(ELEC)=-42679.229 | | E(HARM)=0.000 E(CDIH)=8.093 E(NCS )=0.000 E(NOE )=46.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-34001.828 grad(E)=2.498 E(BOND)=1079.304 E(ANGL)=389.059 | | E(DIHE)=3935.029 E(IMPR)=119.453 E(VDW )=3099.651 E(ELEC)=-42678.578 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=46.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34025.964 grad(E)=1.918 E(BOND)=1081.410 E(ANGL)=385.002 | | E(DIHE)=3934.747 E(IMPR)=116.124 E(VDW )=3095.947 E(ELEC)=-42693.118 | | E(HARM)=0.000 E(CDIH)=7.983 E(NCS )=0.000 E(NOE )=45.942 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-34028.089 grad(E)=2.489 E(BOND)=1084.386 E(ANGL)=384.702 | | E(DIHE)=3934.683 E(IMPR)=118.446 E(VDW )=3094.711 E(ELEC)=-42698.859 | | E(HARM)=0.000 E(CDIH)=7.975 E(NCS )=0.000 E(NOE )=45.866 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34058.929 grad(E)=2.119 E(BOND)=1088.913 E(ANGL)=381.832 | | E(DIHE)=3935.415 E(IMPR)=116.653 E(VDW )=3091.137 E(ELEC)=-42726.147 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=45.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-34059.992 grad(E)=2.530 E(BOND)=1091.688 E(ANGL)=382.555 | | E(DIHE)=3935.608 E(IMPR)=118.529 E(VDW )=3090.598 E(ELEC)=-42732.206 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=45.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-34063.420 grad(E)=5.441 E(BOND)=1102.852 E(ANGL)=383.518 | | E(DIHE)=3935.780 E(IMPR)=137.760 E(VDW )=3089.202 E(ELEC)=-42765.213 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=45.429 | | 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= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-34076.854 grad(E)=2.618 E(BOND)=1094.571 E(ANGL)=381.733 | | E(DIHE)=3935.655 E(IMPR)=118.527 E(VDW )=3089.464 E(ELEC)=-42749.701 | | E(HARM)=0.000 E(CDIH)=7.404 E(NCS )=0.000 E(NOE )=45.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-34093.781 grad(E)=1.736 E(BOND)=1098.710 E(ANGL)=380.456 | | E(DIHE)=3935.475 E(IMPR)=115.396 E(VDW )=3088.866 E(ELEC)=-42765.385 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=45.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-34093.781 grad(E)=1.744 E(BOND)=1098.747 E(ANGL)=380.461 | | E(DIHE)=3935.475 E(IMPR)=115.419 E(VDW )=3088.866 E(ELEC)=-42765.450 | | E(HARM)=0.000 E(CDIH)=7.311 E(NCS )=0.000 E(NOE )=45.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-34102.899 grad(E)=1.530 E(BOND)=1097.977 E(ANGL)=378.895 | | E(DIHE)=3935.290 E(IMPR)=114.060 E(VDW )=3088.369 E(ELEC)=-42770.123 | | E(HARM)=0.000 E(CDIH)=7.329 E(NCS )=0.000 E(NOE )=45.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-34103.336 grad(E)=1.887 E(BOND)=1098.191 E(ANGL)=378.723 | | E(DIHE)=3935.250 E(IMPR)=114.997 E(VDW )=3088.272 E(ELEC)=-42771.390 | | E(HARM)=0.000 E(CDIH)=7.339 E(NCS )=0.000 E(NOE )=45.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34113.909 grad(E)=1.717 E(BOND)=1096.806 E(ANGL)=377.478 | | E(DIHE)=3934.930 E(IMPR)=113.435 E(VDW )=3087.602 E(ELEC)=-42776.659 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=45.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34114.030 grad(E)=1.908 E(BOND)=1096.878 E(ANGL)=377.477 | | E(DIHE)=3934.897 E(IMPR)=113.961 E(VDW )=3087.548 E(ELEC)=-42777.284 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=45.116 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34127.534 grad(E)=1.634 E(BOND)=1093.920 E(ANGL)=376.913 | | E(DIHE)=3934.729 E(IMPR)=112.238 E(VDW )=3087.121 E(ELEC)=-42784.782 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=44.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34128.535 grad(E)=2.110 E(BOND)=1093.741 E(ANGL)=377.356 | | E(DIHE)=3934.698 E(IMPR)=113.718 E(VDW )=3087.103 E(ELEC)=-42787.442 | | E(HARM)=0.000 E(CDIH)=7.380 E(NCS )=0.000 E(NOE )=44.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-34139.661 grad(E)=2.210 E(BOND)=1091.311 E(ANGL)=378.600 | | E(DIHE)=3934.280 E(IMPR)=115.044 E(VDW )=3087.909 E(ELEC)=-42798.859 | | E(HARM)=0.000 E(CDIH)=7.279 E(NCS )=0.000 E(NOE )=44.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-34140.301 grad(E)=1.747 E(BOND)=1091.214 E(ANGL)=378.024 | | E(DIHE)=3934.348 E(IMPR)=113.062 E(VDW )=3087.675 E(ELEC)=-42796.706 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=44.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34150.345 grad(E)=1.132 E(BOND)=1088.575 E(ANGL)=377.098 | | E(DIHE)=3933.974 E(IMPR)=111.486 E(VDW )=3088.637 E(ELEC)=-42802.044 | | E(HARM)=0.000 E(CDIH)=7.181 E(NCS )=0.000 E(NOE )=44.748 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-34150.991 grad(E)=1.388 E(BOND)=1088.525 E(ANGL)=377.253 | | E(DIHE)=3933.878 E(IMPR)=112.205 E(VDW )=3089.025 E(ELEC)=-42803.778 | | E(HARM)=0.000 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=44.736 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-34158.280 grad(E)=1.604 E(BOND)=1086.415 E(ANGL)=375.817 | | E(DIHE)=3933.249 E(IMPR)=112.113 E(VDW )=3090.128 E(ELEC)=-42807.865 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=44.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-34158.326 grad(E)=1.739 E(BOND)=1086.356 E(ANGL)=375.777 | | E(DIHE)=3933.199 E(IMPR)=112.459 E(VDW )=3090.236 E(ELEC)=-42808.219 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=44.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34165.289 grad(E)=1.697 E(BOND)=1085.373 E(ANGL)=374.749 | | E(DIHE)=3932.636 E(IMPR)=112.441 E(VDW )=3091.812 E(ELEC)=-42814.243 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=44.813 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-34165.307 grad(E)=1.613 E(BOND)=1085.365 E(ANGL)=374.759 | | E(DIHE)=3932.661 E(IMPR)=112.195 E(VDW )=3091.729 E(ELEC)=-42813.953 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=44.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34174.483 grad(E)=1.095 E(BOND)=1085.166 E(ANGL)=373.627 | | E(DIHE)=3932.594 E(IMPR)=110.512 E(VDW )=3093.470 E(ELEC)=-42821.805 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=44.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-34178.066 grad(E)=1.455 E(BOND)=1087.076 E(ANGL)=373.898 | | E(DIHE)=3932.576 E(IMPR)=111.204 E(VDW )=3095.728 E(ELEC)=-42830.608 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=44.939 | | 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= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-34185.640 grad(E)=2.196 E(BOND)=1090.667 E(ANGL)=373.128 | | E(DIHE)=3932.782 E(IMPR)=114.103 E(VDW )=3100.373 E(ELEC)=-42848.851 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=45.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-34186.241 grad(E)=1.700 E(BOND)=1089.443 E(ANGL)=372.987 | | E(DIHE)=3932.726 E(IMPR)=112.136 E(VDW )=3099.315 E(ELEC)=-42844.972 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=45.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34194.472 grad(E)=1.391 E(BOND)=1093.204 E(ANGL)=372.557 | | E(DIHE)=3932.564 E(IMPR)=111.406 E(VDW )=3103.391 E(ELEC)=-42859.868 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=45.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34194.472 grad(E)=1.400 E(BOND)=1093.242 E(ANGL)=372.563 | | E(DIHE)=3932.563 E(IMPR)=111.430 E(VDW )=3103.420 E(ELEC)=-42859.967 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=45.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-34201.378 grad(E)=1.230 E(BOND)=1093.919 E(ANGL)=370.190 | | E(DIHE)=3932.357 E(IMPR)=111.462 E(VDW )=3106.086 E(ELEC)=-42867.741 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=45.307 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-34201.773 grad(E)=1.546 E(BOND)=1094.517 E(ANGL)=369.717 | | E(DIHE)=3932.304 E(IMPR)=112.445 E(VDW )=3106.946 E(ELEC)=-42870.088 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=45.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34208.123 grad(E)=1.486 E(BOND)=1096.354 E(ANGL)=367.839 | | E(DIHE)=3931.883 E(IMPR)=111.875 E(VDW )=3110.723 E(ELEC)=-42879.332 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=45.454 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34208.233 grad(E)=1.303 E(BOND)=1095.951 E(ANGL)=367.939 | | E(DIHE)=3931.928 E(IMPR)=111.444 E(VDW )=3110.265 E(ELEC)=-42878.272 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=45.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34214.052 grad(E)=0.955 E(BOND)=1096.488 E(ANGL)=367.334 | | E(DIHE)=3931.570 E(IMPR)=110.490 E(VDW )=3112.797 E(ELEC)=-42885.310 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=45.511 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-34214.506 grad(E)=1.215 E(BOND)=1097.089 E(ANGL)=367.373 | | E(DIHE)=3931.450 E(IMPR)=111.083 E(VDW )=3113.777 E(ELEC)=-42887.892 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=45.540 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-34220.115 grad(E)=1.399 E(BOND)=1097.480 E(ANGL)=368.441 | | E(DIHE)=3931.013 E(IMPR)=110.416 E(VDW )=3116.828 E(ELEC)=-42896.928 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=45.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-34220.119 grad(E)=1.438 E(BOND)=1097.526 E(ANGL)=368.495 | | E(DIHE)=3931.002 E(IMPR)=110.485 E(VDW )=3116.918 E(ELEC)=-42897.181 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=45.525 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-34224.549 grad(E)=1.604 E(BOND)=1096.811 E(ANGL)=369.569 | | E(DIHE)=3930.730 E(IMPR)=110.612 E(VDW )=3120.103 E(ELEC)=-42904.969 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=45.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-34224.755 grad(E)=1.302 E(BOND)=1096.788 E(ANGL)=369.280 | | E(DIHE)=3930.772 E(IMPR)=109.897 E(VDW )=3119.527 E(ELEC)=-42903.617 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=45.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34230.221 grad(E)=0.845 E(BOND)=1094.205 E(ANGL)=368.729 | | E(DIHE)=3930.696 E(IMPR)=109.016 E(VDW )=3121.681 E(ELEC)=-42907.046 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=45.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-34231.534 grad(E)=1.109 E(BOND)=1093.138 E(ANGL)=368.929 | | E(DIHE)=3930.654 E(IMPR)=109.547 E(VDW )=3123.478 E(ELEC)=-42909.728 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=45.329 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-34235.141 grad(E)=1.480 E(BOND)=1089.537 E(ANGL)=368.593 | | E(DIHE)=3930.459 E(IMPR)=110.493 E(VDW )=3126.797 E(ELEC)=-42913.268 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=45.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-34235.420 grad(E)=1.144 E(BOND)=1090.102 E(ANGL)=368.532 | | E(DIHE)=3930.495 E(IMPR)=109.616 E(VDW )=3126.075 E(ELEC)=-42912.523 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=45.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1207859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-34239.267 grad(E)=0.965 E(BOND)=1088.618 E(ANGL)=368.443 | | E(DIHE)=3930.347 E(IMPR)=109.503 E(VDW )=3128.837 E(ELEC)=-42917.198 | | E(HARM)=0.000 E(CDIH)=7.020 E(NCS )=0.000 E(NOE )=45.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-34239.268 grad(E)=0.956 E(BOND)=1088.622 E(ANGL)=368.438 | | E(DIHE)=3930.348 E(IMPR)=109.484 E(VDW )=3128.810 E(ELEC)=-42917.155 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=45.165 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-34242.485 grad(E)=0.929 E(BOND)=1089.403 E(ANGL)=368.340 | | E(DIHE)=3930.286 E(IMPR)=109.533 E(VDW )=3130.739 E(ELEC)=-42922.949 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=45.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-34242.609 grad(E)=1.128 E(BOND)=1089.719 E(ANGL)=368.396 | | E(DIHE)=3930.276 E(IMPR)=109.956 E(VDW )=3131.212 E(ELEC)=-42924.327 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=45.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-34246.418 grad(E)=0.943 E(BOND)=1091.894 E(ANGL)=368.290 | | E(DIHE)=3930.327 E(IMPR)=109.507 E(VDW )=3133.700 E(ELEC)=-42932.305 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=45.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-34246.494 grad(E)=1.080 E(BOND)=1092.369 E(ANGL)=368.352 | | E(DIHE)=3930.339 E(IMPR)=109.756 E(VDW )=3134.119 E(ELEC)=-42933.604 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=45.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34250.879 grad(E)=0.897 E(BOND)=1093.704 E(ANGL)=367.609 | | E(DIHE)=3930.267 E(IMPR)=109.169 E(VDW )=3136.887 E(ELEC)=-42940.614 | | E(HARM)=0.000 E(CDIH)=7.127 E(NCS )=0.000 E(NOE )=44.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-34251.116 grad(E)=1.115 E(BOND)=1094.338 E(ANGL)=367.563 | | E(DIHE)=3930.256 E(IMPR)=109.575 E(VDW )=3137.729 E(ELEC)=-42942.659 | | E(HARM)=0.000 E(CDIH)=7.123 E(NCS )=0.000 E(NOE )=44.961 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-34253.232 grad(E)=1.805 E(BOND)=1095.630 E(ANGL)=366.804 | | E(DIHE)=3930.101 E(IMPR)=111.217 E(VDW )=3141.440 E(ELEC)=-42950.426 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=44.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-34254.112 grad(E)=1.104 E(BOND)=1094.903 E(ANGL)=366.887 | | E(DIHE)=3930.149 E(IMPR)=109.527 E(VDW )=3140.100 E(ELEC)=-42947.698 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=44.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-34257.564 grad(E)=0.767 E(BOND)=1095.594 E(ANGL)=366.235 | | E(DIHE)=3930.060 E(IMPR)=108.976 E(VDW )=3142.460 E(ELEC)=-42952.898 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=44.892 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-34257.673 grad(E)=0.900 E(BOND)=1095.895 E(ANGL)=366.189 | | E(DIHE)=3930.046 E(IMPR)=109.206 E(VDW )=3142.978 E(ELEC)=-42953.999 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=44.885 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-34261.072 grad(E)=0.660 E(BOND)=1097.108 E(ANGL)=365.977 | | E(DIHE)=3929.928 E(IMPR)=108.737 E(VDW )=3145.075 E(ELEC)=-42959.979 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=44.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-34261.874 grad(E)=0.938 E(BOND)=1098.610 E(ANGL)=366.191 | | E(DIHE)=3929.855 E(IMPR)=109.146 E(VDW )=3146.768 E(ELEC)=-42964.612 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=44.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-34264.046 grad(E)=1.580 E(BOND)=1100.506 E(ANGL)=366.518 | | E(DIHE)=3929.647 E(IMPR)=110.944 E(VDW )=3150.806 E(ELEC)=-42974.632 | | E(HARM)=0.000 E(CDIH)=7.290 E(NCS )=0.000 E(NOE )=44.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-34264.706 grad(E)=1.021 E(BOND)=1099.647 E(ANGL)=366.239 | | E(DIHE)=3929.708 E(IMPR)=109.458 E(VDW )=3149.457 E(ELEC)=-42971.374 | | E(HARM)=0.000 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=44.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-34267.737 grad(E)=0.824 E(BOND)=1099.464 E(ANGL)=365.907 | | E(DIHE)=3929.577 E(IMPR)=109.321 E(VDW )=3152.352 E(ELEC)=-42976.438 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=44.863 | | 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= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-34267.752 grad(E)=0.882 E(BOND)=1099.501 E(ANGL)=365.914 | | E(DIHE)=3929.569 E(IMPR)=109.431 E(VDW )=3152.576 E(ELEC)=-42976.819 | | E(HARM)=0.000 E(CDIH)=7.213 E(NCS )=0.000 E(NOE )=44.863 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-34270.508 grad(E)=0.791 E(BOND)=1097.772 E(ANGL)=364.981 | | E(DIHE)=3929.461 E(IMPR)=109.256 E(VDW )=3154.990 E(ELEC)=-42979.036 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=44.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-34270.633 grad(E)=0.972 E(BOND)=1097.445 E(ANGL)=364.825 | | E(DIHE)=3929.436 E(IMPR)=109.565 E(VDW )=3155.642 E(ELEC)=-42979.617 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=44.881 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-34273.191 grad(E)=0.951 E(BOND)=1095.731 E(ANGL)=364.076 | | E(DIHE)=3929.265 E(IMPR)=109.725 E(VDW )=3158.899 E(ELEC)=-42983.016 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=44.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-34273.224 grad(E)=0.850 E(BOND)=1095.843 E(ANGL)=364.112 | | E(DIHE)=3929.281 E(IMPR)=109.529 E(VDW )=3158.563 E(ELEC)=-42982.675 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=44.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-34275.665 grad(E)=0.722 E(BOND)=1095.323 E(ANGL)=364.032 | | E(DIHE)=3929.299 E(IMPR)=109.323 E(VDW )=3160.927 E(ELEC)=-42986.664 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=44.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-34275.800 grad(E)=0.901 E(BOND)=1095.312 E(ANGL)=364.097 | | E(DIHE)=3929.307 E(IMPR)=109.592 E(VDW )=3161.641 E(ELEC)=-42987.843 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=44.953 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-34277.360 grad(E)=1.209 E(BOND)=1095.680 E(ANGL)=364.619 | | E(DIHE)=3929.330 E(IMPR)=110.135 E(VDW )=3164.897 E(ELEC)=-42994.079 | | E(HARM)=0.000 E(CDIH)=7.074 E(NCS )=0.000 E(NOE )=44.983 | | 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= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-34277.647 grad(E)=0.829 E(BOND)=1095.459 E(ANGL)=364.391 | | E(DIHE)=3929.321 E(IMPR)=109.473 E(VDW )=3163.964 E(ELEC)=-42992.318 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=44.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-34279.799 grad(E)=0.563 E(BOND)=1095.497 E(ANGL)=364.413 | | E(DIHE)=3929.186 E(IMPR)=109.168 E(VDW )=3166.015 E(ELEC)=-42996.154 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=45.001 | | 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= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-34280.163 grad(E)=0.749 E(BOND)=1095.773 E(ANGL)=364.587 | | E(DIHE)=3929.110 E(IMPR)=109.480 E(VDW )=3167.299 E(ELEC)=-42998.505 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=45.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-34282.838 grad(E)=0.597 E(BOND)=1095.605 E(ANGL)=363.822 | | E(DIHE)=3929.050 E(IMPR)=109.174 E(VDW )=3169.930 E(ELEC)=-43002.617 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=45.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-34283.108 grad(E)=0.790 E(BOND)=1095.798 E(ANGL)=363.664 | | E(DIHE)=3929.031 E(IMPR)=109.441 E(VDW )=3171.101 E(ELEC)=-43004.395 | | E(HARM)=0.000 E(CDIH)=7.212 E(NCS )=0.000 E(NOE )=45.041 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-34285.223 grad(E)=1.167 E(BOND)=1096.685 E(ANGL)=362.928 | | E(DIHE)=3929.121 E(IMPR)=110.127 E(VDW )=3175.237 E(ELEC)=-43011.573 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=45.028 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-34285.406 grad(E)=0.894 E(BOND)=1096.353 E(ANGL)=363.003 | | E(DIHE)=3929.097 E(IMPR)=109.582 E(VDW )=3174.311 E(ELEC)=-43009.999 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=45.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-34287.614 grad(E)=0.812 E(BOND)=1097.875 E(ANGL)=363.201 | | E(DIHE)=3929.138 E(IMPR)=109.304 E(VDW )=3177.798 E(ELEC)=-43017.107 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=45.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-34287.618 grad(E)=0.781 E(BOND)=1097.799 E(ANGL)=363.181 | | E(DIHE)=3929.136 E(IMPR)=109.263 E(VDW )=3177.664 E(ELEC)=-43016.840 | | E(HARM)=0.000 E(CDIH)=7.173 E(NCS )=0.000 E(NOE )=45.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-34289.420 grad(E)=0.801 E(BOND)=1099.012 E(ANGL)=363.536 | | E(DIHE)=3928.979 E(IMPR)=109.388 E(VDW )=3180.323 E(ELEC)=-43022.787 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=44.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-34289.428 grad(E)=0.854 E(BOND)=1099.116 E(ANGL)=363.574 | | E(DIHE)=3928.968 E(IMPR)=109.472 E(VDW )=3180.507 E(ELEC)=-43023.194 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=44.971 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-34291.412 grad(E)=0.641 E(BOND)=1100.430 E(ANGL)=363.714 | | E(DIHE)=3928.780 E(IMPR)=109.405 E(VDW )=3183.418 E(ELEC)=-43029.294 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=44.939 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-34291.430 grad(E)=0.703 E(BOND)=1100.619 E(ANGL)=363.757 | | E(DIHE)=3928.761 E(IMPR)=109.508 E(VDW )=3183.734 E(ELEC)=-43029.946 | | E(HARM)=0.000 E(CDIH)=7.202 E(NCS )=0.000 E(NOE )=44.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-34293.289 grad(E)=0.570 E(BOND)=1100.609 E(ANGL)=362.921 | | E(DIHE)=3928.863 E(IMPR)=109.470 E(VDW )=3186.006 E(ELEC)=-43033.290 | | E(HARM)=0.000 E(CDIH)=7.206 E(NCS )=0.000 E(NOE )=44.926 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-34293.580 grad(E)=0.803 E(BOND)=1100.802 E(ANGL)=362.573 | | E(DIHE)=3928.929 E(IMPR)=109.859 E(VDW )=3187.348 E(ELEC)=-43035.230 | | E(HARM)=0.000 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=44.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34295.230 grad(E)=1.023 E(BOND)=1100.619 E(ANGL)=361.772 | | E(DIHE)=3928.974 E(IMPR)=110.160 E(VDW )=3191.362 E(ELEC)=-43040.203 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=44.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-34295.324 grad(E)=0.817 E(BOND)=1100.584 E(ANGL)=361.871 | | E(DIHE)=3928.964 E(IMPR)=109.834 E(VDW )=3190.596 E(ELEC)=-43039.267 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=44.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34297.520 grad(E)=0.565 E(BOND)=1100.092 E(ANGL)=361.825 | | E(DIHE)=3928.885 E(IMPR)=109.386 E(VDW )=3193.995 E(ELEC)=-43043.695 | | E(HARM)=0.000 E(CDIH)=7.114 E(NCS )=0.000 E(NOE )=44.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-34297.678 grad(E)=0.708 E(BOND)=1100.070 E(ANGL)=361.905 | | E(DIHE)=3928.864 E(IMPR)=109.559 E(VDW )=3195.201 E(ELEC)=-43045.238 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=44.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-34299.848 grad(E)=0.541 E(BOND)=1099.916 E(ANGL)=362.484 | | E(DIHE)=3928.782 E(IMPR)=109.433 E(VDW )=3198.721 E(ELEC)=-43051.093 | | E(HARM)=0.000 E(CDIH)=7.093 E(NCS )=0.000 E(NOE )=44.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-34299.986 grad(E)=0.676 E(BOND)=1100.033 E(ANGL)=362.787 | | E(DIHE)=3928.761 E(IMPR)=109.640 E(VDW )=3199.875 E(ELEC)=-43052.981 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=44.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-34301.070 grad(E)=1.170 E(BOND)=1099.644 E(ANGL)=362.646 | | E(DIHE)=3928.840 E(IMPR)=110.315 E(VDW )=3204.162 E(ELEC)=-43058.583 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=44.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-34301.406 grad(E)=0.757 E(BOND)=1099.642 E(ANGL)=362.612 | | E(DIHE)=3928.811 E(IMPR)=109.638 E(VDW )=3202.747 E(ELEC)=-43056.755 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=44.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-34303.035 grad(E)=0.582 E(BOND)=1099.021 E(ANGL)=361.978 | | E(DIHE)=3928.794 E(IMPR)=109.360 E(VDW )=3205.615 E(ELEC)=-43059.711 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=44.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-34303.071 grad(E)=0.670 E(BOND)=1098.973 E(ANGL)=361.909 | | E(DIHE)=3928.792 E(IMPR)=109.445 E(VDW )=3206.116 E(ELEC)=-43060.220 | | E(HARM)=0.000 E(CDIH)=7.130 E(NCS )=0.000 E(NOE )=44.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-34304.474 grad(E)=0.721 E(BOND)=1098.377 E(ANGL)=361.418 | | E(DIHE)=3928.562 E(IMPR)=109.732 E(VDW )=3208.820 E(ELEC)=-43063.205 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=44.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-34304.484 grad(E)=0.784 E(BOND)=1098.343 E(ANGL)=361.387 | | E(DIHE)=3928.541 E(IMPR)=109.839 E(VDW )=3209.071 E(ELEC)=-43063.479 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=44.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-34306.250 grad(E)=0.531 E(BOND)=1098.418 E(ANGL)=361.441 | | E(DIHE)=3928.327 E(IMPR)=109.559 E(VDW )=3212.028 E(ELEC)=-43067.706 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=44.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-34306.367 grad(E)=0.656 E(BOND)=1098.575 E(ANGL)=361.541 | | E(DIHE)=3928.259 E(IMPR)=109.696 E(VDW )=3213.025 E(ELEC)=-43069.110 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=44.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-34307.953 grad(E)=0.644 E(BOND)=1099.706 E(ANGL)=362.137 | | E(DIHE)=3928.209 E(IMPR)=109.507 E(VDW )=3215.639 E(ELEC)=-43074.738 | | E(HARM)=0.000 E(CDIH)=6.982 E(NCS )=0.000 E(NOE )=44.606 | | E(COUP)=0.000 E(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 =-34308.020 grad(E)=0.789 E(BOND)=1100.062 E(ANGL)=362.336 | | E(DIHE)=3928.199 E(IMPR)=109.654 E(VDW )=3216.302 E(ELEC)=-43076.149 | | E(HARM)=0.000 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=44.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-34309.569 grad(E)=0.694 E(BOND)=1101.966 E(ANGL)=363.201 | | E(DIHE)=3928.201 E(IMPR)=109.351 E(VDW )=3219.598 E(ELEC)=-43083.441 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=44.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-34309.575 grad(E)=0.653 E(BOND)=1101.832 E(ANGL)=363.136 | | E(DIHE)=3928.201 E(IMPR)=109.311 E(VDW )=3219.401 E(ELEC)=-43083.011 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=44.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34311.101 grad(E)=0.457 E(BOND)=1102.043 E(ANGL)=362.882 | | E(DIHE)=3928.130 E(IMPR)=109.237 E(VDW )=3221.532 E(ELEC)=-43086.432 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=44.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-34311.428 grad(E)=0.629 E(BOND)=1102.404 E(ANGL)=362.839 | | E(DIHE)=3928.090 E(IMPR)=109.568 E(VDW )=3223.094 E(ELEC)=-43088.902 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=44.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-34313.194 grad(E)=0.632 E(BOND)=1102.342 E(ANGL)=362.352 | | E(DIHE)=3927.816 E(IMPR)=109.568 E(VDW )=3226.530 E(ELEC)=-43093.222 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=44.389 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-34313.195 grad(E)=0.652 E(BOND)=1102.356 E(ANGL)=362.346 | | E(DIHE)=3927.808 E(IMPR)=109.595 E(VDW )=3226.645 E(ELEC)=-43093.365 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=44.388 | | 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= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-34314.146 grad(E)=1.130 E(BOND)=1103.182 E(ANGL)=362.228 | | E(DIHE)=3927.643 E(IMPR)=110.551 E(VDW )=3230.104 E(ELEC)=-43099.241 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=44.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-34314.404 grad(E)=0.746 E(BOND)=1102.831 E(ANGL)=362.206 | | E(DIHE)=3927.693 E(IMPR)=109.858 E(VDW )=3229.002 E(ELEC)=-43097.389 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=44.360 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-34315.941 grad(E)=0.529 E(BOND)=1103.666 E(ANGL)=362.352 | | E(DIHE)=3927.638 E(IMPR)=109.743 E(VDW )=3231.330 E(ELEC)=-43102.036 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=44.336 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-34316.063 grad(E)=0.667 E(BOND)=1104.093 E(ANGL)=362.489 | | E(DIHE)=3927.620 E(IMPR)=109.927 E(VDW )=3232.205 E(ELEC)=-43103.759 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=44.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-34317.457 grad(E)=0.684 E(BOND)=1104.307 E(ANGL)=362.676 | | E(DIHE)=3927.658 E(IMPR)=109.854 E(VDW )=3234.757 E(ELEC)=-43108.016 | | E(HARM)=0.000 E(CDIH)=6.974 E(NCS )=0.000 E(NOE )=44.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-34317.459 grad(E)=0.715 E(BOND)=1104.328 E(ANGL)=362.691 | | E(DIHE)=3927.661 E(IMPR)=109.892 E(VDW )=3234.877 E(ELEC)=-43108.213 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=44.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34319.136 grad(E)=0.483 E(BOND)=1103.758 E(ANGL)=362.831 | | E(DIHE)=3927.634 E(IMPR)=109.332 E(VDW )=3237.595 E(ELEC)=-43111.612 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=44.383 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-34319.207 grad(E)=0.574 E(BOND)=1103.718 E(ANGL)=362.933 | | E(DIHE)=3927.630 E(IMPR)=109.349 E(VDW )=3238.286 E(ELEC)=-43112.460 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=44.397 | | 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= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-34320.576 grad(E)=0.549 E(BOND)=1102.635 E(ANGL)=362.687 | | E(DIHE)=3927.586 E(IMPR)=109.138 E(VDW )=3240.406 E(ELEC)=-43114.508 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=44.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-34320.643 grad(E)=0.681 E(BOND)=1102.419 E(ANGL)=362.670 | | E(DIHE)=3927.575 E(IMPR)=109.241 E(VDW )=3240.994 E(ELEC)=-43115.067 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=44.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-34321.666 grad(E)=0.800 E(BOND)=1101.878 E(ANGL)=362.485 | | E(DIHE)=3927.798 E(IMPR)=109.214 E(VDW )=3243.693 E(ELEC)=-43118.486 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=44.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-34321.758 grad(E)=0.603 E(BOND)=1101.937 E(ANGL)=362.490 | | E(DIHE)=3927.747 E(IMPR)=109.009 E(VDW )=3243.085 E(ELEC)=-43117.724 | | E(HARM)=0.000 E(CDIH)=7.150 E(NCS )=0.000 E(NOE )=44.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-34322.987 grad(E)=0.421 E(BOND)=1102.020 E(ANGL)=362.443 | | E(DIHE)=3927.862 E(IMPR)=108.886 E(VDW )=3244.816 E(ELEC)=-43120.787 | | E(HARM)=0.000 E(CDIH)=7.147 E(NCS )=0.000 E(NOE )=44.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-34323.243 grad(E)=0.573 E(BOND)=1102.243 E(ANGL)=362.523 | | E(DIHE)=3927.948 E(IMPR)=109.105 E(VDW )=3246.057 E(ELEC)=-43122.955 | | E(HARM)=0.000 E(CDIH)=7.151 E(NCS )=0.000 E(NOE )=44.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-34324.672 grad(E)=0.583 E(BOND)=1102.750 E(ANGL)=362.460 | | E(DIHE)=3927.918 E(IMPR)=109.142 E(VDW )=3248.848 E(ELEC)=-43127.663 | | E(HARM)=0.000 E(CDIH)=7.062 E(NCS )=0.000 E(NOE )=44.812 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-34324.678 grad(E)=0.622 E(BOND)=1102.810 E(ANGL)=362.471 | | E(DIHE)=3927.916 E(IMPR)=109.193 E(VDW )=3249.044 E(ELEC)=-43127.990 | | E(HARM)=0.000 E(CDIH)=7.057 E(NCS )=0.000 E(NOE )=44.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-34325.635 grad(E)=0.885 E(BOND)=1103.152 E(ANGL)=361.841 | | E(DIHE)=3927.908 E(IMPR)=109.741 E(VDW )=3251.773 E(ELEC)=-43131.979 | | E(HARM)=0.000 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=44.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-34325.755 grad(E)=0.646 E(BOND)=1103.003 E(ANGL)=361.956 | | E(DIHE)=3927.909 E(IMPR)=109.364 E(VDW )=3251.085 E(ELEC)=-43130.984 | | E(HARM)=0.000 E(CDIH)=7.016 E(NCS )=0.000 E(NOE )=44.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-34326.943 grad(E)=0.552 E(BOND)=1103.175 E(ANGL)=361.241 | | E(DIHE)=3928.014 E(IMPR)=109.237 E(VDW )=3253.017 E(ELEC)=-43133.615 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=44.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-34326.955 grad(E)=0.610 E(BOND)=1103.224 E(ANGL)=361.177 | | E(DIHE)=3928.027 E(IMPR)=109.294 E(VDW )=3253.243 E(ELEC)=-43133.918 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=44.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-34328.026 grad(E)=0.628 E(BOND)=1103.587 E(ANGL)=360.768 | | E(DIHE)=3928.135 E(IMPR)=109.103 E(VDW )=3255.216 E(ELEC)=-43136.914 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=44.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-34328.026 grad(E)=0.622 E(BOND)=1103.581 E(ANGL)=360.770 | | E(DIHE)=3928.134 E(IMPR)=109.098 E(VDW )=3255.197 E(ELEC)=-43136.884 | | E(HARM)=0.000 E(CDIH)=7.081 E(NCS )=0.000 E(NOE )=44.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-34329.344 grad(E)=0.431 E(BOND)=1104.272 E(ANGL)=360.923 | | E(DIHE)=3928.125 E(IMPR)=108.718 E(VDW )=3257.202 E(ELEC)=-43140.735 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=45.041 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-34329.418 grad(E)=0.526 E(BOND)=1104.569 E(ANGL)=361.031 | | E(DIHE)=3928.124 E(IMPR)=108.753 E(VDW )=3257.809 E(ELEC)=-43141.883 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=45.055 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-34330.595 grad(E)=0.519 E(BOND)=1105.170 E(ANGL)=361.320 | | E(DIHE)=3928.018 E(IMPR)=108.896 E(VDW )=3259.494 E(ELEC)=-43145.678 | | E(HARM)=0.000 E(CDIH)=7.131 E(NCS )=0.000 E(NOE )=45.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-34330.640 grad(E)=0.628 E(BOND)=1105.376 E(ANGL)=361.427 | | E(DIHE)=3927.995 E(IMPR)=109.047 E(VDW )=3259.896 E(ELEC)=-43146.569 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=45.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-34331.442 grad(E)=0.765 E(BOND)=1105.655 E(ANGL)=361.623 | | E(DIHE)=3927.865 E(IMPR)=109.267 E(VDW )=3261.932 E(ELEC)=-43149.978 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=45.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-34331.549 grad(E)=0.547 E(BOND)=1105.529 E(ANGL)=361.539 | | E(DIHE)=3927.897 E(IMPR)=108.998 E(VDW )=3261.407 E(ELEC)=-43149.109 | | E(HARM)=0.000 E(CDIH)=7.154 E(NCS )=0.000 E(NOE )=45.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-34332.544 grad(E)=0.378 E(BOND)=1104.944 E(ANGL)=361.247 | | E(DIHE)=3927.883 E(IMPR)=108.721 E(VDW )=3262.535 E(ELEC)=-43150.064 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=45.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-34332.811 grad(E)=0.515 E(BOND)=1104.620 E(ANGL)=361.112 | | E(DIHE)=3927.878 E(IMPR)=108.744 E(VDW )=3263.509 E(ELEC)=-43150.871 | | E(HARM)=0.000 E(CDIH)=7.172 E(NCS )=0.000 E(NOE )=45.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-34333.672 grad(E)=0.761 E(BOND)=1103.941 E(ANGL)=360.949 | | E(DIHE)=3927.783 E(IMPR)=108.964 E(VDW )=3265.296 E(ELEC)=-43152.805 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=45.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-34333.722 grad(E)=0.610 E(BOND)=1104.027 E(ANGL)=360.952 | | E(DIHE)=3927.800 E(IMPR)=108.788 E(VDW )=3264.953 E(ELEC)=-43152.439 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=45.028 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-34334.610 grad(E)=0.545 E(BOND)=1103.880 E(ANGL)=361.103 | | E(DIHE)=3927.708 E(IMPR)=108.729 E(VDW )=3266.375 E(ELEC)=-43154.603 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=45.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-34334.611 grad(E)=0.531 E(BOND)=1103.879 E(ANGL)=361.097 | | E(DIHE)=3927.710 E(IMPR)=108.716 E(VDW )=3266.340 E(ELEC)=-43154.551 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=45.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-34335.520 grad(E)=0.387 E(BOND)=1104.039 E(ANGL)=361.335 | | E(DIHE)=3927.606 E(IMPR)=108.554 E(VDW )=3267.372 E(ELEC)=-43156.626 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=45.040 | | E(COUP)=0.000 E(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 =-34335.657 grad(E)=0.522 E(BOND)=1104.229 E(ANGL)=361.532 | | E(DIHE)=3927.550 E(IMPR)=108.661 E(VDW )=3267.965 E(ELEC)=-43157.801 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=45.044 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-34336.491 grad(E)=0.643 E(BOND)=1104.347 E(ANGL)=361.647 | | E(DIHE)=3927.295 E(IMPR)=108.924 E(VDW )=3269.439 E(ELEC)=-43160.334 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=45.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-34336.518 grad(E)=0.542 E(BOND)=1104.300 E(ANGL)=361.612 | | E(DIHE)=3927.333 E(IMPR)=108.787 E(VDW )=3269.216 E(ELEC)=-43159.957 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=45.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-34337.560 grad(E)=0.401 E(BOND)=1104.051 E(ANGL)=361.360 | | E(DIHE)=3927.244 E(IMPR)=108.661 E(VDW )=3270.332 E(ELEC)=-43161.358 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=45.014 | | 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= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-34337.608 grad(E)=0.485 E(BOND)=1104.048 E(ANGL)=361.334 | | E(DIHE)=3927.222 E(IMPR)=108.740 E(VDW )=3270.633 E(ELEC)=-43161.727 | | E(HARM)=0.000 E(CDIH)=7.135 E(NCS )=0.000 E(NOE )=45.008 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-34338.520 grad(E)=0.562 E(BOND)=1104.038 E(ANGL)=361.067 | | E(DIHE)=3927.069 E(IMPR)=108.858 E(VDW )=3271.786 E(ELEC)=-43163.472 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=45.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-34338.523 grad(E)=0.594 E(BOND)=1104.049 E(ANGL)=361.059 | | E(DIHE)=3927.060 E(IMPR)=108.894 E(VDW )=3271.856 E(ELEC)=-43163.575 | | E(HARM)=0.000 E(CDIH)=7.124 E(NCS )=0.000 E(NOE )=45.010 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-34339.371 grad(E)=0.508 E(BOND)=1104.706 E(ANGL)=361.067 | | E(DIHE)=3926.906 E(IMPR)=108.879 E(VDW )=3273.024 E(ELEC)=-43166.100 | | E(HARM)=0.000 E(CDIH)=7.129 E(NCS )=0.000 E(NOE )=45.018 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-34339.376 grad(E)=0.472 E(BOND)=1104.648 E(ANGL)=361.058 | | E(DIHE)=3926.916 E(IMPR)=108.841 E(VDW )=3272.943 E(ELEC)=-43165.928 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=45.018 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-34340.173 grad(E)=0.351 E(BOND)=1105.318 E(ANGL)=361.168 | | E(DIHE)=3926.943 E(IMPR)=108.670 E(VDW )=3273.551 E(ELEC)=-43167.957 | | E(HARM)=0.000 E(CDIH)=7.126 E(NCS )=0.000 E(NOE )=45.007 | | 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= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-34340.427 grad(E)=0.513 E(BOND)=1106.124 E(ANGL)=361.379 | | E(DIHE)=3926.973 E(IMPR)=108.728 E(VDW )=3274.150 E(ELEC)=-43169.911 | | E(HARM)=0.000 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=44.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-34340.779 grad(E)=0.942 E(BOND)=1107.112 E(ANGL)=361.450 | | E(DIHE)=3927.058 E(IMPR)=109.112 E(VDW )=3275.421 E(ELEC)=-43173.013 | | E(HARM)=0.000 E(CDIH)=7.113 E(NCS )=0.000 E(NOE )=44.967 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-34341.058 grad(E)=0.532 E(BOND)=1106.654 E(ANGL)=361.380 | | E(DIHE)=3927.023 E(IMPR)=108.657 E(VDW )=3274.908 E(ELEC)=-43171.778 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=44.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-34341.876 grad(E)=0.366 E(BOND)=1106.553 E(ANGL)=361.023 | | E(DIHE)=3927.062 E(IMPR)=108.551 E(VDW )=3275.674 E(ELEC)=-43172.789 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=44.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-34341.955 grad(E)=0.469 E(BOND)=1106.583 E(ANGL)=360.918 | | E(DIHE)=3927.080 E(IMPR)=108.642 E(VDW )=3276.001 E(ELEC)=-43173.211 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=44.951 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-34342.745 grad(E)=0.417 E(BOND)=1106.188 E(ANGL)=360.409 | | E(DIHE)=3927.183 E(IMPR)=108.673 E(VDW )=3276.818 E(ELEC)=-43174.020 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=44.928 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-34342.766 grad(E)=0.486 E(BOND)=1106.143 E(ANGL)=360.331 | | E(DIHE)=3927.204 E(IMPR)=108.754 E(VDW )=3276.976 E(ELEC)=-43174.171 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=44.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-34343.556 grad(E)=0.480 E(BOND)=1105.935 E(ANGL)=360.242 | | E(DIHE)=3927.509 E(IMPR)=108.782 E(VDW )=3277.791 E(ELEC)=-43175.791 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=44.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-34343.556 grad(E)=0.468 E(BOND)=1105.935 E(ANGL)=360.241 | | E(DIHE)=3927.501 E(IMPR)=108.770 E(VDW )=3277.770 E(ELEC)=-43175.751 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=44.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-34344.357 grad(E)=0.410 E(BOND)=1105.965 E(ANGL)=360.767 | | E(DIHE)=3927.635 E(IMPR)=108.641 E(VDW )=3278.431 E(ELEC)=-43177.730 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=44.819 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-34344.367 grad(E)=0.456 E(BOND)=1105.991 E(ANGL)=360.846 | | E(DIHE)=3927.652 E(IMPR)=108.675 E(VDW )=3278.514 E(ELEC)=-43177.974 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-34345.080 grad(E)=0.574 E(BOND)=1105.631 E(ANGL)=361.319 | | E(DIHE)=3927.664 E(IMPR)=108.677 E(VDW )=3279.226 E(ELEC)=-43179.471 | | E(HARM)=0.000 E(CDIH)=7.143 E(NCS )=0.000 E(NOE )=44.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-34345.085 grad(E)=0.529 E(BOND)=1105.646 E(ANGL)=361.274 | | E(DIHE)=3927.662 E(IMPR)=108.642 E(VDW )=3279.170 E(ELEC)=-43179.357 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=44.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-34345.724 grad(E)=0.476 E(BOND)=1105.157 E(ANGL)=361.440 | | E(DIHE)=3927.719 E(IMPR)=108.519 E(VDW )=3279.798 E(ELEC)=-43180.188 | | E(HARM)=0.000 E(CDIH)=7.162 E(NCS )=0.000 E(NOE )=44.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-34345.732 grad(E)=0.426 E(BOND)=1105.192 E(ANGL)=361.415 | | E(DIHE)=3927.713 E(IMPR)=108.484 E(VDW )=3279.734 E(ELEC)=-43180.105 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=44.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-34346.343 grad(E)=0.324 E(BOND)=1104.867 E(ANGL)=361.152 | | E(DIHE)=3927.737 E(IMPR)=108.435 E(VDW )=3280.034 E(ELEC)=-43180.362 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=44.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-34346.508 grad(E)=0.470 E(BOND)=1104.701 E(ANGL)=360.995 | | E(DIHE)=3927.759 E(IMPR)=108.549 E(VDW )=3280.296 E(ELEC)=-43180.577 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=44.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-34346.872 grad(E)=0.744 E(BOND)=1104.985 E(ANGL)=360.811 | | E(DIHE)=3927.718 E(IMPR)=109.009 E(VDW )=3280.879 E(ELEC)=-43181.964 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=44.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-34347.015 grad(E)=0.460 E(BOND)=1104.846 E(ANGL)=360.850 | | E(DIHE)=3927.731 E(IMPR)=108.654 E(VDW )=3280.673 E(ELEC)=-43181.485 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=44.575 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-34347.697 grad(E)=0.308 E(BOND)=1105.344 E(ANGL)=360.879 | | E(DIHE)=3927.641 E(IMPR)=108.723 E(VDW )=3281.086 E(ELEC)=-43183.040 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=44.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-34347.838 grad(E)=0.407 E(BOND)=1105.803 E(ANGL)=360.970 | | E(DIHE)=3927.580 E(IMPR)=108.914 E(VDW )=3281.385 E(ELEC)=-43184.135 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=44.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-34348.552 grad(E)=0.403 E(BOND)=1106.411 E(ANGL)=360.882 | | E(DIHE)=3927.501 E(IMPR)=109.019 E(VDW )=3281.962 E(ELEC)=-43186.012 | | E(HARM)=0.000 E(CDIH)=7.121 E(NCS )=0.000 E(NOE )=44.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-34348.560 grad(E)=0.448 E(BOND)=1106.505 E(ANGL)=360.884 | | E(DIHE)=3927.492 E(IMPR)=109.074 E(VDW )=3282.034 E(ELEC)=-43186.239 | | E(HARM)=0.000 E(CDIH)=7.125 E(NCS )=0.000 E(NOE )=44.565 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-34349.172 grad(E)=0.505 E(BOND)=1106.833 E(ANGL)=360.570 | | E(DIHE)=3927.581 E(IMPR)=108.952 E(VDW )=3282.653 E(ELEC)=-43187.555 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=44.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-34349.186 grad(E)=0.435 E(BOND)=1106.768 E(ANGL)=360.598 | | E(DIHE)=3927.569 E(IMPR)=108.911 E(VDW )=3282.569 E(ELEC)=-43187.381 | | E(HARM)=0.000 E(CDIH)=7.177 E(NCS )=0.000 E(NOE )=44.602 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-34349.847 grad(E)=0.375 E(BOND)=1106.708 E(ANGL)=360.205 | | E(DIHE)=3927.562 E(IMPR)=108.808 E(VDW )=3283.101 E(ELEC)=-43188.081 | | E(HARM)=0.000 E(CDIH)=7.189 E(NCS )=0.000 E(NOE )=44.660 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-34349.857 grad(E)=0.422 E(BOND)=1106.720 E(ANGL)=360.163 | | E(DIHE)=3927.561 E(IMPR)=108.839 E(VDW )=3283.178 E(ELEC)=-43188.178 | | E(HARM)=0.000 E(CDIH)=7.191 E(NCS )=0.000 E(NOE )=44.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-34350.401 grad(E)=0.550 E(BOND)=1106.638 E(ANGL)=360.085 | | E(DIHE)=3927.562 E(IMPR)=108.808 E(VDW )=3283.794 E(ELEC)=-43189.176 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=44.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-34350.414 grad(E)=0.476 E(BOND)=1106.632 E(ANGL)=360.084 | | E(DIHE)=3927.561 E(IMPR)=108.760 E(VDW )=3283.713 E(ELEC)=-43189.047 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=44.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-34350.995 grad(E)=0.381 E(BOND)=1106.732 E(ANGL)=360.311 | | E(DIHE)=3927.571 E(IMPR)=108.553 E(VDW )=3284.214 E(ELEC)=-43190.265 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=44.771 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-34350.996 grad(E)=0.397 E(BOND)=1106.742 E(ANGL)=360.325 | | E(DIHE)=3927.572 E(IMPR)=108.559 E(VDW )=3284.238 E(ELEC)=-43190.321 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=44.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-34351.542 grad(E)=0.325 E(BOND)=1106.756 E(ANGL)=360.523 | | E(DIHE)=3927.448 E(IMPR)=108.556 E(VDW )=3284.464 E(ELEC)=-43191.180 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=44.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-34351.619 grad(E)=0.448 E(BOND)=1106.826 E(ANGL)=360.671 | | E(DIHE)=3927.382 E(IMPR)=108.660 E(VDW )=3284.591 E(ELEC)=-43191.645 | | E(HARM)=0.000 E(CDIH)=7.094 E(NCS )=0.000 E(NOE )=44.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-34352.014 grad(E)=0.574 E(BOND)=1106.505 E(ANGL)=360.777 | | E(DIHE)=3927.189 E(IMPR)=108.913 E(VDW )=3284.792 E(ELEC)=-43192.090 | | E(HARM)=0.000 E(CDIH)=7.085 E(NCS )=0.000 E(NOE )=44.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-34352.075 grad(E)=0.404 E(BOND)=1106.564 E(ANGL)=360.731 | | E(DIHE)=3927.240 E(IMPR)=108.728 E(VDW )=3284.736 E(ELEC)=-43191.972 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.494 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.354 E(NOE)= 6.248 NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.494 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.354 E(NOE)= 6.248 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.494 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.354 E(NOE)= 6.248 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.280 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.130 E(NOE)= 0.851 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.812 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 424 ========== set-i-atoms 87 LEU HN set-j-atoms 89 ALA HB1 89 ALA HB2 89 ALA HB3 R= 4.631 NOE= 0.00 (- 0.00/+ 4.52) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 431 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HG R= 4.242 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.152 E(NOE)= 1.151 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.217 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.959 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.139 E(NOE)= 0.963 ========== spectrum 1 restraint 564 ========== set-i-atoms 111 MET HE1 111 MET HE2 111 MET HE3 set-j-atoms 112 ALA HN R= 4.148 NOE= 0.00 (- 0.00/+ 4.03) Delta= -0.118 E(NOE)= 0.700 ========== spectrum 1 restraint 570 ========== set-i-atoms 96 GLU HN set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 5.493 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.123 E(NOE)= 0.760 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.983 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.193 E(NOE)= 1.855 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.564 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.194 E(NOE)= 1.889 ========== spectrum 1 restraint 718 ========== set-i-atoms 105 GLU HB1 set-j-atoms 106 ASP HN R= 4.256 NOE= 0.00 (- 0.00/+ 4.13) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 722 ========== set-i-atoms 104 ARG HE set-j-atoms 106 ASP HN R= 4.377 NOE= 0.00 (- 0.00/+ 4.18) Delta= -0.197 E(NOE)= 1.946 ========== spectrum 1 restraint 1070 ========== set-i-atoms 107 ASN HD22 set-j-atoms 109 GLU HB2 R= 5.507 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.187 E(NOE)= 1.749 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.029 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.119 E(NOE)= 0.706 ========== spectrum 1 restraint 1083 ========== set-i-atoms 33 ASN HD21 set-j-atoms 39 THR HN R= 5.328 NOE= 0.00 (- 0.00/+ 5.22) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 1100 ========== set-i-atoms 107 ASN HN set-j-atoms 108 SER HN R= 3.410 NOE= 0.00 (- 0.00/+ 3.26) Delta= -0.150 E(NOE)= 1.126 ========== spectrum 1 restraint 1224 ========== set-i-atoms 17 LEU HD11 17 LEU HD12 17 LEU HD13 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 81 SER HN R= 4.041 NOE= 0.00 (- 0.00/+ 3.94) Delta= -0.101 E(NOE)= 0.513 ========== spectrum 1 restraint 1231 ========== set-i-atoms 18 HIS HB1 18 HIS HB2 set-j-atoms 79 VAL HB R= 4.451 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 1289 ========== set-i-atoms 22 VAL HG11 22 VAL HG12 22 VAL HG13 22 VAL HG21 22 VAL HG22 22 VAL HG23 set-j-atoms 27 GLN HG1 27 GLN HG2 R= 4.562 NOE= 0.00 (- 0.00/+ 4.44) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.983 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.143 E(NOE)= 1.022 ========== spectrum 1 restraint 1363 ========== set-i-atoms 35 MET HG1 35 MET HG2 set-j-atoms 90 VAL HG11 90 VAL HG12 90 VAL HG13 90 VAL HG21 90 VAL HG22 90 VAL HG23 R= 3.126 NOE= 0.00 (- 0.00/+ 3.00) Delta= -0.126 E(NOE)= 0.798 ========== spectrum 1 restraint 1396 ========== set-i-atoms 42 ILE HA set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.131 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.141 E(NOE)= 0.989 ========== spectrum 1 restraint 1428 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.884 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.104 E(NOE)= 0.541 ========== spectrum 1 restraint 1471 ========== set-i-atoms 50 PHE HN set-j-atoms 70 GLU HB1 70 GLU HB2 R= 4.335 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 1590 ========== set-i-atoms 70 GLU HG1 70 GLU HG2 set-j-atoms 72 HIS HE1 R= 4.820 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 1862 ========== set-i-atoms 133 GLU HB1 133 GLU HB2 set-j-atoms 134 GLU HN R= 3.504 NOE= 0.00 (- 0.00/+ 3.40) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.240 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.100 E(NOE)= 0.503 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.854 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.124 E(NOE)= 0.772 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 29 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 29 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 29.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.212271E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 189 overall scale = 200.0000 Number of dihedral angle restraints= 189 Number of violations greater than 5.000: 0 RMS deviation= 0.785 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.784536 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 15 N | 15 CA ) 1.398 1.458 -0.060 0.900 250.000 ( 15 CA | 15 CB ) 1.480 1.530 -0.050 0.635 250.000 ( 15 CG | 15 CD2 ) 1.448 1.521 -0.073 1.325 250.000 ( 86 CG | 86 ND2 ) 1.276 1.328 -0.052 0.678 250.000 ( 90 CA | 90 CB ) 1.593 1.540 0.053 0.696 250.000 ( 102 C | 103 N ) 1.277 1.329 -0.052 0.683 250.000 ( 111 CA | 111 C ) 1.469 1.525 -0.056 0.795 250.000 ( 111 C | 112 N ) 1.250 1.329 -0.079 1.570 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191792E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HG | 15 CG | 15 CD1 ) 113.803 108.128 5.676 0.491 50.000 ( 15 CG | 15 CD2 | 15 HD21) 100.193 109.473 -9.279 1.311 50.000 ( 17 CB | 17 CG | 17 HG ) 103.589 109.249 -5.660 0.488 50.000 ( 25 CB | 25 OG | 25 HG ) 104.267 109.497 -5.230 0.417 50.000 ( 36 N | 36 CA | 36 CB ) 115.654 110.476 5.178 2.042 250.000 ( 52 CD | 52 NE | 52 HE ) 112.634 118.099 -5.464 0.455 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.700 120.002 -5.302 0.428 50.000 ( 55 N | 55 CA | 55 C ) 104.073 111.140 -7.066 3.802 250.000 ( 72 HE2 | 72 NE2 | 72 CE1 ) 118.792 125.190 -6.397 0.623 50.000 ( 104 CD | 104 NE | 104 HE ) 112.106 118.099 -5.992 0.547 50.000 ( 107 HN | 107 N | 107 CA ) 114.141 119.237 -5.095 0.395 50.000 ( 107 CA | 107 CB | 107 CG ) 118.565 112.595 5.971 2.715 250.000 ( 109 HB2 | 109 CB | 109 CG ) 101.846 108.724 -6.877 0.720 50.000 ( 111 C | 112 N | 112 HN ) 114.022 119.249 -5.227 0.416 50.000 ( 130 N | 130 CA | 130 C ) 105.897 111.140 -5.243 2.093 250.000 ( 133 CA | 133 CB | 133 CG ) 119.564 114.059 5.505 2.308 250.000 ( 133 C | 134 N | 134 HN ) 113.977 119.249 -5.272 0.423 50.000 ( 136 CE | 136 NZ | 136 HZ3 ) 114.909 109.469 5.440 0.451 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.022 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02154 (real) X-PLOR> evaluate ($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 ( 2 CA | 2 C | 3 N | 3 CA ) 174.601 180.000 5.399 0.888 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 173.239 180.000 6.761 1.392 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.983 180.000 -6.017 1.103 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -174.494 180.000 -5.506 0.924 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.458 180.000 5.542 0.936 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 172.445 180.000 7.555 1.739 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.477 180.000 -5.523 0.929 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.739 180.000 5.261 0.843 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 172.952 180.000 7.048 1.513 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.837 180.000 -6.163 1.157 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 174.686 180.000 5.314 0.860 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -169.984 180.000 -10.016 3.056 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) 169.352 180.000 10.648 3.454 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.006 180.000 -5.994 1.094 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -173.831 180.000 -6.169 1.159 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -172.638 180.000 -7.362 1.651 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.562 180.000 8.438 2.169 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.890 180.000 -6.110 1.137 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.309 180.000 5.691 0.987 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -171.475 180.000 -8.525 2.214 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.251 180.000 -6.749 1.387 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.234 180.000 6.766 1.394 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.699 180.000 -5.301 0.856 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.747 180.000 -5.253 0.841 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) -174.913 180.000 -5.087 0.788 100.000 0 ( 116 CA | 116 C | 117 N | 117 CA ) -174.414 180.000 -5.586 0.950 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.568 180.000 -8.432 2.166 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) -172.567 180.000 -7.433 1.683 100.000 0 ( 131 CA | 131 C | 132 N | 132 CA ) 174.693 180.000 5.307 0.858 100.000 0 ( 133 CA | 133 C | 134 N | 134 CA ) 174.708 180.000 5.292 0.853 100.000 0 ( 135 CA | 135 C | 136 N | 136 CA ) 174.199 180.000 5.801 1.025 100.000 0 ( 159 CA | 159 C | 160 N | 160 CA ) 173.450 180.000 6.550 1.307 100.000 0 ( 166 CA | 166 C | 167 N | 167 CA ) -173.904 180.000 -6.096 1.132 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 33 RMS deviation= 1.355 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35526 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 33.0000 (real) X-PLOR> X-PLOR> if ($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: 2794 atoms have been selected out of 9142 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9142 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 15666 exclusions, 7197 interactions(1-4) and 8469 GB exclusions NBONDS: found 268361 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5822.921 grad(E)=2.735 E(BOND)=88.621 E(ANGL)=278.236 | | E(DIHE)=785.448 E(IMPR)=108.728 E(VDW )=-653.317 E(ELEC)=-6482.535 | | E(HARM)=0.000 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 2794 atoms have been selected out of 9142 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_9.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= 9142 current= 0 HEAP: maximum use= 3490864 current use= 822672 X-PLOR: total CPU time= 1830.2900 s X-PLOR: entry time at 11:32:36 4-Feb-06 X-PLOR: exit time at 12:03:08 4-Feb-06