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 11:30:29 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.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_2.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4268.15 COOR>REMARK E-NOE_restraints: 21.5527 COOR>REMARK E-CDIH_restraints: 5.23094 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.472137E-02 COOR>REMARK RMS-CDIH_restraints: 0.674011 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 13 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 11:18:51 created by user: COOR>ATOM 1 HA1 GLY 1 19.020 -22.672 20.681 1.00 38.11 COOR>ATOM 2 HA2 GLY 1 18.776 -21.462 21.932 1.00 38.11 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.448000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.807000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.852000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.333000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.351000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.240000 X-PLOR>evaluate ($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= 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= 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= 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= 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= 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= 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= 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= 2821(MAXA= 36000) NBOND= 2846(MAXB= 36000) NTHETA= 5122(MAXT= 36000) NGRP= 184(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= 3469(MAXA= 36000) NBOND= 3278(MAXB= 36000) NTHETA= 5338(MAXT= 36000) NGRP= 400(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= 2869(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 200(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= 3517(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 5354(MAXT= 36000) NGRP= 416(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= 2869(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 200(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= 3517(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 5354(MAXT= 36000) NGRP= 416(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= 2869(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 200(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= 3517(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 5354(MAXT= 36000) NGRP= 416(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= 2869(MAXA= 36000) NBOND= 2878(MAXB= 36000) NTHETA= 5138(MAXT= 36000) NGRP= 200(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= 3517(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 5354(MAXT= 36000) NGRP= 416(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= 3022(MAXA= 36000) NBOND= 2980(MAXB= 36000) NTHETA= 5189(MAXT= 36000) NGRP= 251(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= 3670(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 5405(MAXT= 36000) NGRP= 467(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= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(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= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(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= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(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= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(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= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(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= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(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= 3178(MAXA= 36000) NBOND= 3084(MAXB= 36000) NTHETA= 5241(MAXT= 36000) NGRP= 303(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= 3826(MAXA= 36000) NBOND= 3516(MAXB= 36000) NTHETA= 5457(MAXT= 36000) NGRP= 519(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= 3217(MAXA= 36000) NBOND= 3110(MAXB= 36000) NTHETA= 5254(MAXT= 36000) NGRP= 316(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= 3865(MAXA= 36000) NBOND= 3542(MAXB= 36000) NTHETA= 5470(MAXT= 36000) NGRP= 532(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= 3247(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 5264(MAXT= 36000) NGRP= 326(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= 3895(MAXA= 36000) NBOND= 3562(MAXB= 36000) NTHETA= 5480(MAXT= 36000) NGRP= 542(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= 3247(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 5264(MAXT= 36000) NGRP= 326(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= 3895(MAXA= 36000) NBOND= 3562(MAXB= 36000) NTHETA= 5480(MAXT= 36000) NGRP= 542(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= 3247(MAXA= 36000) NBOND= 3130(MAXB= 36000) NTHETA= 5264(MAXT= 36000) NGRP= 326(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= 3895(MAXA= 36000) NBOND= 3562(MAXB= 36000) NTHETA= 5480(MAXT= 36000) NGRP= 542(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= 3256(MAXA= 36000) NBOND= 3136(MAXB= 36000) NTHETA= 5267(MAXT= 36000) NGRP= 329(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= 3904(MAXA= 36000) NBOND= 3568(MAXB= 36000) NTHETA= 5483(MAXT= 36000) NGRP= 545(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= 3304(MAXA= 36000) NBOND= 3168(MAXB= 36000) NTHETA= 5283(MAXT= 36000) NGRP= 345(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= 3952(MAXA= 36000) NBOND= 3600(MAXB= 36000) NTHETA= 5499(MAXT= 36000) NGRP= 561(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= 3328(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 5291(MAXT= 36000) NGRP= 353(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= 3976(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 5507(MAXT= 36000) NGRP= 569(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= 3328(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 5291(MAXT= 36000) NGRP= 353(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= 3976(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 5507(MAXT= 36000) NGRP= 569(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= 3328(MAXA= 36000) NBOND= 3184(MAXB= 36000) NTHETA= 5291(MAXT= 36000) NGRP= 353(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= 3976(MAXA= 36000) NBOND= 3616(MAXB= 36000) NTHETA= 5507(MAXT= 36000) NGRP= 569(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= 3424(MAXA= 36000) NBOND= 3248(MAXB= 36000) NTHETA= 5323(MAXT= 36000) NGRP= 385(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= 4072(MAXA= 36000) NBOND= 3680(MAXB= 36000) NTHETA= 5539(MAXT= 36000) NGRP= 601(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= 3637(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 456(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= 4285(MAXA= 36000) NBOND= 3822(MAXB= 36000) NTHETA= 5610(MAXT= 36000) NGRP= 672(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= 3829(MAXA= 36000) NBOND= 3518(MAXB= 36000) NTHETA= 5458(MAXT= 36000) NGRP= 520(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= 4477(MAXA= 36000) NBOND= 3950(MAXB= 36000) NTHETA= 5674(MAXT= 36000) NGRP= 736(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= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 5469(MAXT= 36000) NGRP= 531(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= 4510(MAXA= 36000) NBOND= 3972(MAXB= 36000) NTHETA= 5685(MAXT= 36000) NGRP= 747(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= 3862(MAXA= 36000) NBOND= 3540(MAXB= 36000) NTHETA= 5469(MAXT= 36000) NGRP= 531(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= 4510(MAXA= 36000) NBOND= 3972(MAXB= 36000) NTHETA= 5685(MAXT= 36000) NGRP= 747(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= 3877(MAXA= 36000) NBOND= 3550(MAXB= 36000) NTHETA= 5474(MAXT= 36000) NGRP= 536(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= 4525(MAXA= 36000) NBOND= 3982(MAXB= 36000) NTHETA= 5690(MAXT= 36000) NGRP= 752(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= 3931(MAXA= 36000) NBOND= 3586(MAXB= 36000) NTHETA= 5492(MAXT= 36000) NGRP= 554(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= 4579(MAXA= 36000) NBOND= 4018(MAXB= 36000) NTHETA= 5708(MAXT= 36000) NGRP= 770(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= 4099(MAXA= 36000) NBOND= 3698(MAXB= 36000) NTHETA= 5548(MAXT= 36000) NGRP= 610(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= 4747(MAXA= 36000) NBOND= 4130(MAXB= 36000) NTHETA= 5764(MAXT= 36000) NGRP= 826(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= 4204(MAXA= 36000) NBOND= 3768(MAXB= 36000) NTHETA= 5583(MAXT= 36000) NGRP= 645(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= 4852(MAXA= 36000) NBOND= 4200(MAXB= 36000) NTHETA= 5799(MAXT= 36000) NGRP= 861(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= 4204(MAXA= 36000) NBOND= 3768(MAXB= 36000) NTHETA= 5583(MAXT= 36000) NGRP= 645(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= 4852(MAXA= 36000) NBOND= 4200(MAXB= 36000) NTHETA= 5799(MAXT= 36000) NGRP= 861(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= 4204(MAXA= 36000) NBOND= 3768(MAXB= 36000) NTHETA= 5583(MAXT= 36000) NGRP= 645(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= 4852(MAXA= 36000) NBOND= 4200(MAXB= 36000) NTHETA= 5799(MAXT= 36000) NGRP= 861(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= 4249(MAXA= 36000) NBOND= 3798(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 660(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= 4897(MAXA= 36000) NBOND= 4230(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 876(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= 4534(MAXA= 36000) NBOND= 3988(MAXB= 36000) NTHETA= 5693(MAXT= 36000) NGRP= 755(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= 5182(MAXA= 36000) NBOND= 4420(MAXB= 36000) NTHETA= 5909(MAXT= 36000) NGRP= 971(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 5923(MAXT= 36000) NGRP= 985(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 5923(MAXT= 36000) NGRP= 985(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 5923(MAXT= 36000) NGRP= 985(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= 4669(MAXA= 36000) NBOND= 4078(MAXB= 36000) NTHETA= 5738(MAXT= 36000) NGRP= 800(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= 5317(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 5954(MAXT= 36000) NGRP= 1016(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4858(MAXA= 36000) NBOND= 4204(MAXB= 36000) NTHETA= 5801(MAXT= 36000) NGRP= 863(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= 5506(MAXA= 36000) NBOND= 4636(MAXB= 36000) NTHETA= 6017(MAXT= 36000) NGRP= 1079(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= 4981(MAXA= 36000) NBOND= 4286(MAXB= 36000) NTHETA= 5842(MAXT= 36000) NGRP= 904(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= 5629(MAXA= 36000) NBOND= 4718(MAXB= 36000) NTHETA= 6058(MAXT= 36000) NGRP= 1120(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= 5191(MAXA= 36000) NBOND= 4426(MAXB= 36000) NTHETA= 5912(MAXT= 36000) NGRP= 974(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= 5839(MAXA= 36000) NBOND= 4858(MAXB= 36000) NTHETA= 6128(MAXT= 36000) NGRP= 1190(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= 5260(MAXA= 36000) NBOND= 4472(MAXB= 36000) NTHETA= 5935(MAXT= 36000) NGRP= 997(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= 5908(MAXA= 36000) NBOND= 4904(MAXB= 36000) NTHETA= 6151(MAXT= 36000) NGRP= 1213(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= 5260(MAXA= 36000) NBOND= 4472(MAXB= 36000) NTHETA= 5935(MAXT= 36000) NGRP= 997(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= 5908(MAXA= 36000) NBOND= 4904(MAXB= 36000) NTHETA= 6151(MAXT= 36000) NGRP= 1213(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= 5260(MAXA= 36000) NBOND= 4472(MAXB= 36000) NTHETA= 5935(MAXT= 36000) NGRP= 997(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= 5908(MAXA= 36000) NBOND= 4904(MAXB= 36000) NTHETA= 6151(MAXT= 36000) NGRP= 1213(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= 5461(MAXA= 36000) NBOND= 4606(MAXB= 36000) NTHETA= 6002(MAXT= 36000) NGRP= 1064(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= 6109(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 6218(MAXT= 36000) NGRP= 1280(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= 5491(MAXA= 36000) NBOND= 4626(MAXB= 36000) NTHETA= 6012(MAXT= 36000) NGRP= 1074(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= 6139(MAXA= 36000) NBOND= 5058(MAXB= 36000) NTHETA= 6228(MAXT= 36000) NGRP= 1290(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= 5692(MAXA= 36000) NBOND= 4760(MAXB= 36000) NTHETA= 6079(MAXT= 36000) NGRP= 1141(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= 6340(MAXA= 36000) NBOND= 5192(MAXB= 36000) NTHETA= 6295(MAXT= 36000) NGRP= 1357(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= 5788(MAXA= 36000) NBOND= 4824(MAXB= 36000) NTHETA= 6111(MAXT= 36000) NGRP= 1173(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= 6436(MAXA= 36000) NBOND= 5256(MAXB= 36000) NTHETA= 6327(MAXT= 36000) NGRP= 1389(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= 5788(MAXA= 36000) NBOND= 4824(MAXB= 36000) NTHETA= 6111(MAXT= 36000) NGRP= 1173(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= 6436(MAXA= 36000) NBOND= 5256(MAXB= 36000) NTHETA= 6327(MAXT= 36000) NGRP= 1389(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= 5854(MAXA= 36000) NBOND= 4868(MAXB= 36000) NTHETA= 6133(MAXT= 36000) NGRP= 1195(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= 6502(MAXA= 36000) NBOND= 5300(MAXB= 36000) NTHETA= 6349(MAXT= 36000) NGRP= 1411(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= 6109(MAXA= 36000) NBOND= 5038(MAXB= 36000) NTHETA= 6218(MAXT= 36000) NGRP= 1280(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= 6757(MAXA= 36000) NBOND= 5470(MAXB= 36000) NTHETA= 6434(MAXT= 36000) NGRP= 1496(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= 6340(MAXA= 36000) NBOND= 5192(MAXB= 36000) NTHETA= 6295(MAXT= 36000) NGRP= 1357(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= 6988(MAXA= 36000) NBOND= 5624(MAXB= 36000) NTHETA= 6511(MAXT= 36000) NGRP= 1573(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= 6535(MAXA= 36000) NBOND= 5322(MAXB= 36000) NTHETA= 6360(MAXT= 36000) NGRP= 1422(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= 7183(MAXA= 36000) NBOND= 5754(MAXB= 36000) NTHETA= 6576(MAXT= 36000) NGRP= 1638(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= 6535(MAXA= 36000) NBOND= 5322(MAXB= 36000) NTHETA= 6360(MAXT= 36000) NGRP= 1422(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= 7183(MAXA= 36000) NBOND= 5754(MAXB= 36000) NTHETA= 6576(MAXT= 36000) NGRP= 1638(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= 6535(MAXA= 36000) NBOND= 5322(MAXB= 36000) NTHETA= 6360(MAXT= 36000) NGRP= 1422(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= 7183(MAXA= 36000) NBOND= 5754(MAXB= 36000) NTHETA= 6576(MAXT= 36000) NGRP= 1638(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= 6538(MAXA= 36000) NBOND= 5324(MAXB= 36000) NTHETA= 6361(MAXT= 36000) NGRP= 1423(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= 7186(MAXA= 36000) NBOND= 5756(MAXB= 36000) NTHETA= 6577(MAXT= 36000) NGRP= 1639(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= 6673(MAXA= 36000) NBOND= 5414(MAXB= 36000) NTHETA= 6406(MAXT= 36000) NGRP= 1468(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= 7321(MAXA= 36000) NBOND= 5846(MAXB= 36000) NTHETA= 6622(MAXT= 36000) NGRP= 1684(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6751(MAXA= 36000) NBOND= 5466(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1494(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= 7399(MAXA= 36000) NBOND= 5898(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1710(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= 6859(MAXA= 36000) NBOND= 5538(MAXB= 36000) NTHETA= 6468(MAXT= 36000) NGRP= 1530(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= 7507(MAXA= 36000) NBOND= 5970(MAXB= 36000) NTHETA= 6684(MAXT= 36000) NGRP= 1746(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= 7048(MAXA= 36000) NBOND= 5664(MAXB= 36000) NTHETA= 6531(MAXT= 36000) NGRP= 1593(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= 7696(MAXA= 36000) NBOND= 6096(MAXB= 36000) NTHETA= 6747(MAXT= 36000) NGRP= 1809(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= 7093(MAXA= 36000) NBOND= 5694(MAXB= 36000) NTHETA= 6546(MAXT= 36000) NGRP= 1608(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= 7741(MAXA= 36000) NBOND= 6126(MAXB= 36000) NTHETA= 6762(MAXT= 36000) NGRP= 1824(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= 7225(MAXA= 36000) NBOND= 5782(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1652(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= 7873(MAXA= 36000) NBOND= 6214(MAXB= 36000) NTHETA= 6806(MAXT= 36000) NGRP= 1868(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= 7423(MAXA= 36000) NBOND= 5914(MAXB= 36000) NTHETA= 6656(MAXT= 36000) NGRP= 1718(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= 8071(MAXA= 36000) NBOND= 6346(MAXB= 36000) NTHETA= 6872(MAXT= 36000) NGRP= 1934(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= 7525(MAXA= 36000) NBOND= 5982(MAXB= 36000) NTHETA= 6690(MAXT= 36000) NGRP= 1752(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= 8173(MAXA= 36000) NBOND= 6414(MAXB= 36000) NTHETA= 6906(MAXT= 36000) NGRP= 1968(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= 7822(MAXA= 36000) NBOND= 6180(MAXB= 36000) NTHETA= 6789(MAXT= 36000) NGRP= 1851(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= 8470(MAXA= 36000) NBOND= 6612(MAXB= 36000) NTHETA= 7005(MAXT= 36000) NGRP= 2067(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= 8101(MAXA= 36000) NBOND= 6366(MAXB= 36000) NTHETA= 6882(MAXT= 36000) NGRP= 1944(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= 8749(MAXA= 36000) NBOND= 6798(MAXB= 36000) NTHETA= 7098(MAXT= 36000) NGRP= 2160(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= 8212(MAXA= 36000) NBOND= 6440(MAXB= 36000) NTHETA= 6919(MAXT= 36000) NGRP= 1981(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= 8860(MAXA= 36000) NBOND= 6872(MAXB= 36000) NTHETA= 7135(MAXT= 36000) NGRP= 2197(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= 8407(MAXA= 36000) NBOND= 6570(MAXB= 36000) NTHETA= 6984(MAXT= 36000) NGRP= 2046(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= 9055(MAXA= 36000) NBOND= 7002(MAXB= 36000) NTHETA= 7200(MAXT= 36000) NGRP= 2262(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= 8659(MAXA= 36000) NBOND= 6738(MAXB= 36000) NTHETA= 7068(MAXT= 36000) NGRP= 2130(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= 9307(MAXA= 36000) NBOND= 7170(MAXB= 36000) NTHETA= 7284(MAXT= 36000) NGRP= 2346(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= 8695(MAXA= 36000) NBOND= 6762(MAXB= 36000) NTHETA= 7080(MAXT= 36000) NGRP= 2142(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= 9343(MAXA= 36000) NBOND= 7194(MAXB= 36000) NTHETA= 7296(MAXT= 36000) NGRP= 2358(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= 8695(MAXA= 36000) NBOND= 6762(MAXB= 36000) NTHETA= 7080(MAXT= 36000) NGRP= 2142(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= 9343(MAXA= 36000) NBOND= 7194(MAXB= 36000) NTHETA= 7296(MAXT= 36000) NGRP= 2358(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= 8695(MAXA= 36000) NBOND= 6762(MAXB= 36000) NTHETA= 7080(MAXT= 36000) NGRP= 2142(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= 9343(MAXA= 36000) NBOND= 7194(MAXB= 36000) NTHETA= 7296(MAXT= 36000) NGRP= 2358(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8728(MAXA= 36000) NBOND= 6784(MAXB= 36000) NTHETA= 7091(MAXT= 36000) NGRP= 2153(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= 9376(MAXA= 36000) NBOND= 7216(MAXB= 36000) NTHETA= 7307(MAXT= 36000) NGRP= 2369(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= 8737(MAXA= 36000) NBOND= 6790(MAXB= 36000) NTHETA= 7094(MAXT= 36000) NGRP= 2156(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= 9385(MAXA= 36000) NBOND= 7222(MAXB= 36000) NTHETA= 7310(MAXT= 36000) NGRP= 2372(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= 8860(MAXA= 36000) NBOND= 6872(MAXB= 36000) NTHETA= 7135(MAXT= 36000) NGRP= 2197(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= 9508(MAXA= 36000) NBOND= 7304(MAXB= 36000) NTHETA= 7351(MAXT= 36000) NGRP= 2413(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= 8935(MAXA= 36000) NBOND= 6922(MAXB= 36000) NTHETA= 7160(MAXT= 36000) NGRP= 2222(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= 9583(MAXA= 36000) NBOND= 7354(MAXB= 36000) NTHETA= 7376(MAXT= 36000) NGRP= 2438(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= 8974(MAXA= 36000) NBOND= 6948(MAXB= 36000) NTHETA= 7173(MAXT= 36000) NGRP= 2235(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= 9622(MAXA= 36000) NBOND= 7380(MAXB= 36000) NTHETA= 7389(MAXT= 36000) NGRP= 2451(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= 8974(MAXA= 36000) NBOND= 6948(MAXB= 36000) NTHETA= 7173(MAXT= 36000) NGRP= 2235(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= 9622(MAXA= 36000) NBOND= 7380(MAXB= 36000) NTHETA= 7389(MAXT= 36000) NGRP= 2451(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= 8986(MAXA= 36000) NBOND= 6956(MAXB= 36000) NTHETA= 7177(MAXT= 36000) NGRP= 2239(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= 9634(MAXA= 36000) NBOND= 7388(MAXB= 36000) NTHETA= 7393(MAXT= 36000) NGRP= 2455(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= 9085(MAXA= 36000) NBOND= 7022(MAXB= 36000) NTHETA= 7210(MAXT= 36000) NGRP= 2272(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= 9733(MAXA= 36000) NBOND= 7454(MAXB= 36000) NTHETA= 7426(MAXT= 36000) NGRP= 2488(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= 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) VECTOR: minimum of selected elements = 2795.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2794 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 3 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 1 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN: 2 atoms have been selected out of 9124 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 9124 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9124 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9124 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9124 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6330 atoms have been selected out of 9124 SELRPN: 6330 atoms have been selected out of 9124 SELRPN: 6330 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9124 SELRPN: 2794 atoms have been selected out of 9124 SELRPN: 2794 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 18990 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21996 exclusions, 7197 interactions(1-4) and 14799 GB exclusions NBONDS: found 874255 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18356.217 grad(E)=10.366 E(BOND)=2.990 E(ANGL)=5.020 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1471.161 E(ELEC)=-21048.453 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18450.128 grad(E)=9.314 E(BOND)=5.413 E(ANGL)=8.555 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1462.848 E(ELEC)=-21140.009 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18768.837 grad(E)=7.615 E(BOND)=172.484 E(ANGL)=246.505 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1405.357 E(ELEC)=-21806.248 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19069.743 grad(E)=5.712 E(BOND)=399.299 E(ANGL)=107.097 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1365.456 E(ELEC)=-22154.660 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19198.654 grad(E)=6.315 E(BOND)=818.479 E(ANGL)=21.893 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1322.110 E(ELEC)=-22574.200 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19615.591 grad(E)=5.585 E(BOND)=891.212 E(ANGL)=26.574 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1327.014 E(ELEC)=-23073.456 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19883.261 grad(E)=8.428 E(BOND)=1436.816 E(ANGL)=66.518 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1362.452 E(ELEC)=-23962.113 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20524.573 grad(E)=11.903 E(BOND)=1168.064 E(ANGL)=178.632 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1451.794 E(ELEC)=-24536.128 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20526.998 grad(E)=11.293 E(BOND)=1169.359 E(ANGL)=151.004 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1443.545 E(ELEC)=-24503.971 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21233.400 grad(E)=8.642 E(BOND)=1087.801 E(ANGL)=132.415 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1524.907 E(ELEC)=-25191.588 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21233.878 grad(E)=8.461 E(BOND)=1084.040 E(ANGL)=122.320 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1521.580 E(ELEC)=-25174.883 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21494.257 grad(E)=6.781 E(BOND)=652.552 E(ANGL)=87.910 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1503.680 E(ELEC)=-24951.463 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21506.030 grad(E)=5.662 E(BOND)=705.684 E(ANGL)=59.368 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1506.107 E(ELEC)=-24990.254 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-21632.064 grad(E)=4.674 E(BOND)=552.335 E(ANGL)=28.839 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1501.391 E(ELEC)=-24927.694 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21660.373 grad(E)=5.454 E(BOND)=469.889 E(ANGL)=38.832 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1498.672 E(ELEC)=-24880.831 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21775.752 grad(E)=6.044 E(BOND)=353.330 E(ANGL)=181.233 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1473.544 E(ELEC)=-24996.925 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21778.578 grad(E)=5.514 E(BOND)=365.539 E(ANGL)=147.699 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1476.525 E(ELEC)=-24981.406 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21973.562 grad(E)=5.156 E(BOND)=284.631 E(ANGL)=135.581 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1462.076 E(ELEC)=-25068.915 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 874476 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-22140.175 grad(E)=7.073 E(BOND)=306.971 E(ANGL)=134.528 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1453.886 E(ELEC)=-25248.625 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22509.681 grad(E)=7.738 E(BOND)=589.068 E(ANGL)=91.757 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1408.075 E(ELEC)=-25811.646 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-22509.937 grad(E)=7.861 E(BOND)=601.230 E(ANGL)=94.971 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1407.626 E(ELEC)=-25826.829 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22616.962 grad(E)=8.043 E(BOND)=1185.770 E(ANGL)=127.820 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1349.017 E(ELEC)=-26492.634 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-22728.312 grad(E)=4.768 E(BOND)=872.793 E(ANGL)=33.958 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1368.495 E(ELEC)=-26216.623 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-22799.160 grad(E)=4.319 E(BOND)=778.734 E(ANGL)=34.153 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1362.935 E(ELEC)=-26188.047 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-22855.304 grad(E)=4.946 E(BOND)=663.643 E(ANGL)=46.942 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1352.985 E(ELEC)=-26131.939 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-22952.670 grad(E)=6.721 E(BOND)=528.571 E(ANGL)=128.411 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1371.028 E(ELEC)=-26193.745 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-22959.406 grad(E)=5.752 E(BOND)=549.393 E(ANGL)=92.942 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1366.478 E(ELEC)=-26181.285 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-23110.539 grad(E)=5.157 E(BOND)=485.145 E(ANGL)=93.693 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1401.324 E(ELEC)=-26303.766 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-23151.225 grad(E)=5.935 E(BOND)=488.846 E(ANGL)=119.695 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1443.615 E(ELEC)=-26416.446 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-23189.433 grad(E)=8.637 E(BOND)=463.046 E(ANGL)=133.042 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1467.587 E(ELEC)=-26466.173 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-23256.253 grad(E)=5.102 E(BOND)=462.567 E(ANGL)=56.176 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1455.452 E(ELEC)=-26443.514 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-23371.188 grad(E)=4.306 E(BOND)=510.639 E(ANGL)=46.066 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1470.042 E(ELEC)=-26611.000 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-23452.728 grad(E)=5.729 E(BOND)=721.317 E(ANGL)=82.814 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1513.340 E(ELEC)=-26983.263 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-23459.171 grad(E)=4.996 E(BOND)=665.135 E(ANGL)=65.266 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1503.067 E(ELEC)=-26905.705 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-23610.925 grad(E)=5.396 E(BOND)=839.282 E(ANGL)=61.275 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1566.505 E(ELEC)=-27291.052 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-23611.134 grad(E)=5.492 E(BOND)=849.716 E(ANGL)=63.078 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1569.780 E(ELEC)=-27306.774 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 875534 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-23754.170 grad(E)=6.187 E(BOND)=716.355 E(ANGL)=79.286 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1653.363 E(ELEC)=-27416.239 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-23760.812 grad(E)=5.383 E(BOND)=726.649 E(ANGL)=59.567 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1637.383 E(ELEC)=-27397.475 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-23904.092 grad(E)=4.470 E(BOND)=592.459 E(ANGL)=65.872 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1696.922 E(ELEC)=-27472.410 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-23906.124 grad(E)=4.648 E(BOND)=583.354 E(ANGL)=73.612 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1706.309 E(ELEC)=-27482.464 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | 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 | ------------------------------------------------------------------------------- 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 9124 X-PLOR> vector do (refx=x) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3523 atoms have been selected out of 9124 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9124 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9124 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9124 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9124 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9124 SELRPN: 0 atoms have been selected out of 9124 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27372 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21996 exclusions, 7197 interactions(1-4) and 14799 GB exclusions NBONDS: found 875685 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 =-23906.124 grad(E)=4.648 E(BOND)=583.354 E(ANGL)=73.612 | | E(DIHE)=1186.264 E(IMPR)=0.018 E(VDW )=1706.309 E(ELEC)=-27482.464 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=21.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23915.914 grad(E)=4.456 E(BOND)=580.143 E(ANGL)=71.410 | | E(DIHE)=1186.055 E(IMPR)=0.018 E(VDW )=1703.098 E(ELEC)=-27483.154 | | E(HARM)=0.001 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=21.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-23985.139 grad(E)=3.267 E(BOND)=563.802 E(ANGL)=56.926 | | E(DIHE)=1184.183 E(IMPR)=0.068 E(VDW )=1674.654 E(ELEC)=-27489.333 | | E(HARM)=0.123 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=20.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24025.328 grad(E)=4.402 E(BOND)=582.761 E(ANGL)=53.458 | | E(DIHE)=1181.339 E(IMPR)=0.309 E(VDW )=1632.469 E(ELEC)=-27498.706 | | E(HARM)=0.699 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=19.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-24195.394 grad(E)=3.358 E(BOND)=582.915 E(ANGL)=69.692 | | E(DIHE)=1178.512 E(IMPR)=2.120 E(VDW )=1555.579 E(ELEC)=-27606.923 | | E(HARM)=2.872 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=16.454 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24287.182 grad(E)=5.312 E(BOND)=686.036 E(ANGL)=120.058 | | E(DIHE)=1174.736 E(IMPR)=7.735 E(VDW )=1456.970 E(ELEC)=-27761.924 | | E(HARM)=9.690 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=12.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-24551.047 grad(E)=5.962 E(BOND)=654.034 E(ANGL)=257.899 | | E(DIHE)=1169.255 E(IMPR)=28.116 E(VDW )=1338.285 E(ELEC)=-28051.181 | | E(HARM)=33.012 E(CDIH)=10.698 E(NCS )=0.000 E(NOE )=8.833 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-24551.052 grad(E)=5.937 E(BOND)=653.482 E(ANGL)=257.084 | | E(DIHE)=1169.275 E(IMPR)=28.004 E(VDW )=1338.704 E(ELEC)=-28049.974 | | E(HARM)=32.878 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=8.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-24738.918 grad(E)=5.195 E(BOND)=535.834 E(ANGL)=343.017 | | E(DIHE)=1163.113 E(IMPR)=55.019 E(VDW )=1273.333 E(ELEC)=-28200.777 | | E(HARM)=71.297 E(CDIH)=13.559 E(NCS )=0.000 E(NOE )=6.687 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-24755.110 grad(E)=3.904 E(BOND)=522.995 E(ANGL)=313.160 | | E(DIHE)=1164.330 E(IMPR)=48.330 E(VDW )=1284.759 E(ELEC)=-28168.332 | | E(HARM)=61.319 E(CDIH)=11.296 E(NCS )=0.000 E(NOE )=7.033 | | 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= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-24857.336 grad(E)=3.183 E(BOND)=532.408 E(ANGL)=318.969 | | E(DIHE)=1162.575 E(IMPR)=50.934 E(VDW )=1269.638 E(ELEC)=-28274.911 | | E(HARM)=72.637 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=6.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-24861.126 grad(E)=3.786 E(BOND)=550.502 E(ANGL)=322.680 | | E(DIHE)=1162.178 E(IMPR)=51.620 E(VDW )=1266.480 E(ELEC)=-28299.715 | | E(HARM)=75.563 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=6.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24977.629 grad(E)=3.303 E(BOND)=628.498 E(ANGL)=293.505 | | E(DIHE)=1162.489 E(IMPR)=50.394 E(VDW )=1252.771 E(ELEC)=-28462.203 | | E(HARM)=88.568 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=6.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-24982.355 grad(E)=3.955 E(BOND)=665.598 E(ANGL)=290.297 | | E(DIHE)=1162.627 E(IMPR)=50.321 E(VDW )=1249.912 E(ELEC)=-28502.152 | | E(HARM)=92.220 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-25082.238 grad(E)=4.061 E(BOND)=727.504 E(ANGL)=234.314 | | E(DIHE)=1162.525 E(IMPR)=48.617 E(VDW )=1242.542 E(ELEC)=-28619.580 | | E(HARM)=111.619 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-25085.815 grad(E)=3.402 E(BOND)=704.302 E(ANGL)=238.821 | | E(DIHE)=1162.492 E(IMPR)=48.682 E(VDW )=1243.261 E(ELEC)=-28601.143 | | E(HARM)=108.194 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 875937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-25177.521 grad(E)=3.028 E(BOND)=675.598 E(ANGL)=225.062 | | E(DIHE)=1162.461 E(IMPR)=47.213 E(VDW )=1247.331 E(ELEC)=-28666.124 | | E(HARM)=119.925 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=8.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25182.600 grad(E)=3.727 E(BOND)=682.537 E(ANGL)=226.036 | | E(DIHE)=1162.506 E(IMPR)=46.994 E(VDW )=1249.057 E(ELEC)=-28685.434 | | E(HARM)=123.886 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-25278.475 grad(E)=3.095 E(BOND)=606.797 E(ANGL)=222.752 | | E(DIHE)=1163.416 E(IMPR)=45.552 E(VDW )=1264.899 E(ELEC)=-28736.471 | | E(HARM)=140.458 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=9.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25278.481 grad(E)=3.071 E(BOND)=606.858 E(ANGL)=222.612 | | E(DIHE)=1163.408 E(IMPR)=45.556 E(VDW )=1264.753 E(ELEC)=-28736.064 | | E(HARM)=140.309 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=9.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25342.441 grad(E)=3.046 E(BOND)=542.572 E(ANGL)=202.940 | | E(DIHE)=1162.237 E(IMPR)=44.308 E(VDW )=1274.328 E(ELEC)=-28735.221 | | E(HARM)=152.154 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=10.472 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25342.461 grad(E)=2.997 E(BOND)=542.805 E(ANGL)=203.104 | | E(DIHE)=1162.256 E(IMPR)=44.323 E(VDW )=1274.147 E(ELEC)=-28735.238 | | E(HARM)=151.933 E(CDIH)=3.751 E(NCS )=0.000 E(NOE )=10.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25421.560 grad(E)=2.695 E(BOND)=535.668 E(ANGL)=199.577 | | E(DIHE)=1160.400 E(IMPR)=44.054 E(VDW )=1279.229 E(ELEC)=-28818.628 | | E(HARM)=164.715 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=10.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.752 grad(E)=3.547 E(BOND)=550.077 E(ANGL)=203.572 | | E(DIHE)=1159.703 E(IMPR)=44.155 E(VDW )=1281.872 E(ELEC)=-28852.350 | | E(HARM)=170.519 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=10.736 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-25525.911 grad(E)=3.024 E(BOND)=574.856 E(ANGL)=220.498 | | E(DIHE)=1157.455 E(IMPR)=45.713 E(VDW )=1294.074 E(ELEC)=-29024.236 | | E(HARM)=192.752 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=10.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-25527.415 grad(E)=3.396 E(BOND)=586.536 E(ANGL)=225.830 | | E(DIHE)=1157.173 E(IMPR)=46.068 E(VDW )=1296.196 E(ELEC)=-29048.696 | | E(HARM)=196.301 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=10.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-25598.472 grad(E)=3.502 E(BOND)=611.769 E(ANGL)=225.008 | | E(DIHE)=1153.942 E(IMPR)=49.320 E(VDW )=1314.110 E(ELEC)=-29191.101 | | E(HARM)=223.478 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=10.921 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-25601.440 grad(E)=2.909 E(BOND)=597.196 E(ANGL)=222.039 | | E(DIHE)=1154.444 E(IMPR)=48.646 E(VDW )=1310.733 E(ELEC)=-29167.324 | | E(HARM)=218.564 E(CDIH)=3.387 E(NCS )=0.000 E(NOE )=10.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 876214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-25661.114 grad(E)=2.524 E(BOND)=627.176 E(ANGL)=230.290 | | E(DIHE)=1152.154 E(IMPR)=51.023 E(VDW )=1321.419 E(ELEC)=-29291.818 | | E(HARM)=235.587 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=10.789 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25661.631 grad(E)=2.748 E(BOND)=634.593 E(ANGL)=231.933 | | E(DIHE)=1151.929 E(IMPR)=51.305 E(VDW )=1322.616 E(ELEC)=-29304.542 | | E(HARM)=237.441 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=10.792 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-25722.445 grad(E)=2.717 E(BOND)=662.549 E(ANGL)=235.363 | | E(DIHE)=1149.983 E(IMPR)=53.651 E(VDW )=1331.800 E(ELEC)=-29423.787 | | E(HARM)=255.235 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=10.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-25723.146 grad(E)=3.014 E(BOND)=670.910 E(ANGL)=236.818 | | E(DIHE)=1149.762 E(IMPR)=53.976 E(VDW )=1333.031 E(ELEC)=-29438.055 | | E(HARM)=257.506 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=10.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-25800.680 grad(E)=2.532 E(BOND)=655.345 E(ANGL)=227.543 | | E(DIHE)=1146.826 E(IMPR)=55.955 E(VDW )=1337.521 E(ELEC)=-29516.071 | | E(HARM)=279.457 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=10.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-25806.671 grad(E)=3.267 E(BOND)=664.886 E(ANGL)=229.120 | | E(DIHE)=1145.826 E(IMPR)=56.886 E(VDW )=1339.874 E(ELEC)=-29544.712 | | E(HARM)=288.224 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=10.082 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25885.637 grad(E)=3.089 E(BOND)=644.796 E(ANGL)=260.125 | | E(DIHE)=1142.202 E(IMPR)=59.723 E(VDW )=1348.831 E(ELEC)=-29679.672 | | E(HARM)=323.593 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=10.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25885.954 grad(E)=2.907 E(BOND)=642.715 E(ANGL)=257.061 | | E(DIHE)=1142.401 E(IMPR)=59.506 E(VDW )=1348.151 E(ELEC)=-29671.637 | | E(HARM)=321.326 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=10.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-25936.314 grad(E)=3.033 E(BOND)=617.655 E(ANGL)=278.259 | | E(DIHE)=1141.079 E(IMPR)=60.706 E(VDW )=1363.221 E(ELEC)=-29758.244 | | E(HARM)=346.942 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=10.867 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-25937.880 grad(E)=2.579 E(BOND)=614.674 E(ANGL)=273.423 | | E(DIHE)=1141.255 E(IMPR)=60.466 E(VDW )=1360.838 E(ELEC)=-29745.375 | | E(HARM)=342.937 E(CDIH)=3.137 E(NCS )=0.000 E(NOE )=10.765 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-25988.260 grad(E)=2.156 E(BOND)=587.708 E(ANGL)=266.705 | | E(DIHE)=1139.886 E(IMPR)=60.555 E(VDW )=1369.820 E(ELEC)=-29784.635 | | E(HARM)=358.366 E(CDIH)=2.509 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-25991.930 grad(E)=2.700 E(BOND)=588.850 E(ANGL)=266.682 | | E(DIHE)=1139.428 E(IMPR)=60.715 E(VDW )=1373.234 E(ELEC)=-29798.519 | | E(HARM)=364.152 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=10.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 27372 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-26356.081 grad(E)=2.798 E(BOND)=588.850 E(ANGL)=266.682 | | E(DIHE)=1139.428 E(IMPR)=60.715 E(VDW )=1373.234 E(ELEC)=-29798.519 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=10.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-26365.353 grad(E)=2.409 E(BOND)=586.466 E(ANGL)=266.530 | | E(DIHE)=1139.261 E(IMPR)=60.811 E(VDW )=1372.221 E(ELEC)=-29803.950 | | E(HARM)=0.003 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=10.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-26390.396 grad(E)=2.065 E(BOND)=598.145 E(ANGL)=268.588 | | E(DIHE)=1138.302 E(IMPR)=61.411 E(VDW )=1366.419 E(ELEC)=-29835.777 | | E(HARM)=0.161 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=10.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-26418.651 grad(E)=1.502 E(BOND)=607.397 E(ANGL)=262.507 | | E(DIHE)=1137.757 E(IMPR)=62.301 E(VDW )=1362.234 E(ELEC)=-29863.181 | | E(HARM)=0.413 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=10.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-26428.711 grad(E)=2.182 E(BOND)=631.397 E(ANGL)=259.929 | | E(DIHE)=1137.238 E(IMPR)=63.345 E(VDW )=1358.109 E(ELEC)=-29891.847 | | E(HARM)=0.926 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=10.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-26473.494 grad(E)=2.086 E(BOND)=643.737 E(ANGL)=258.579 | | E(DIHE)=1136.879 E(IMPR)=66.188 E(VDW )=1355.258 E(ELEC)=-29948.920 | | E(HARM)=2.828 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-26474.804 grad(E)=2.472 E(BOND)=651.217 E(ANGL)=260.460 | | E(DIHE)=1136.834 E(IMPR)=66.846 E(VDW )=1354.860 E(ELEC)=-29960.528 | | E(HARM)=3.390 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=9.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-26521.031 grad(E)=2.248 E(BOND)=651.014 E(ANGL)=290.965 | | E(DIHE)=1135.193 E(IMPR)=71.483 E(VDW )=1354.372 E(ELEC)=-30045.890 | | E(HARM)=8.128 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=9.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-26521.031 grad(E)=2.241 E(BOND)=650.919 E(ANGL)=290.830 | | E(DIHE)=1135.198 E(IMPR)=71.466 E(VDW )=1354.369 E(ELEC)=-30045.613 | | E(HARM)=8.108 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=9.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-26560.960 grad(E)=2.146 E(BOND)=628.452 E(ANGL)=306.192 | | E(DIHE)=1134.284 E(IMPR)=74.812 E(VDW )=1358.870 E(ELEC)=-30089.408 | | E(HARM)=13.637 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-26561.097 grad(E)=2.274 E(BOND)=628.829 E(ANGL)=307.478 | | E(DIHE)=1134.230 E(IMPR)=75.037 E(VDW )=1359.206 E(ELEC)=-30092.120 | | E(HARM)=14.045 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=9.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-26606.798 grad(E)=2.205 E(BOND)=608.578 E(ANGL)=316.753 | | E(DIHE)=1133.801 E(IMPR)=78.305 E(VDW )=1364.367 E(ELEC)=-30141.787 | | E(HARM)=22.161 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=9.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-26607.792 grad(E)=2.547 E(BOND)=610.055 E(ANGL)=319.389 | | E(DIHE)=1133.737 E(IMPR)=78.915 E(VDW )=1365.439 E(ELEC)=-30150.237 | | E(HARM)=23.798 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=9.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-26660.954 grad(E)=2.222 E(BOND)=610.083 E(ANGL)=336.944 | | E(DIHE)=1131.761 E(IMPR)=83.217 E(VDW )=1369.997 E(ELEC)=-30241.505 | | E(HARM)=37.265 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=9.549 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-26661.939 grad(E)=2.539 E(BOND)=614.989 E(ANGL)=341.171 | | E(DIHE)=1131.466 E(IMPR)=83.944 E(VDW )=1370.973 E(ELEC)=-30255.755 | | E(HARM)=39.727 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=9.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-26714.818 grad(E)=2.541 E(BOND)=616.050 E(ANGL)=356.809 | | E(DIHE)=1129.073 E(IMPR)=89.308 E(VDW )=1382.006 E(ELEC)=-30360.554 | | E(HARM)=60.457 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=9.875 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-26714.834 grad(E)=2.497 E(BOND)=615.406 E(ANGL)=356.340 | | E(DIHE)=1129.112 E(IMPR)=89.209 E(VDW )=1381.785 E(ELEC)=-30358.738 | | E(HARM)=60.051 E(CDIH)=2.133 E(NCS )=0.000 E(NOE )=9.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-26757.660 grad(E)=2.624 E(BOND)=630.936 E(ANGL)=371.525 | | E(DIHE)=1128.084 E(IMPR)=94.268 E(VDW )=1399.774 E(ELEC)=-30479.574 | | E(HARM)=83.876 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=10.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-26758.823 grad(E)=2.232 E(BOND)=623.278 E(ANGL)=368.310 | | E(DIHE)=1128.210 E(IMPR)=93.526 E(VDW )=1397.078 E(ELEC)=-30462.574 | | E(HARM)=80.233 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=10.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-26801.602 grad(E)=2.099 E(BOND)=645.430 E(ANGL)=378.293 | | E(DIHE)=1126.388 E(IMPR)=95.737 E(VDW )=1409.760 E(ELEC)=-30567.905 | | E(HARM)=98.142 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=10.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-26804.041 grad(E)=2.628 E(BOND)=660.384 E(ANGL)=382.682 | | E(DIHE)=1125.855 E(IMPR)=96.469 E(VDW )=1413.921 E(ELEC)=-30600.132 | | E(HARM)=104.085 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=10.121 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-26865.364 grad(E)=2.335 E(BOND)=675.546 E(ANGL)=383.071 | | E(DIHE)=1123.262 E(IMPR)=97.867 E(VDW )=1429.711 E(ELEC)=-30718.182 | | E(HARM)=130.759 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=9.996 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-26873.358 grad(E)=3.241 E(BOND)=700.122 E(ANGL)=387.214 | | E(DIHE)=1121.985 E(IMPR)=98.808 E(VDW )=1439.044 E(ELEC)=-30780.132 | | E(HARM)=146.266 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=10.022 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-26950.994 grad(E)=2.586 E(BOND)=714.013 E(ANGL)=397.261 | | E(DIHE)=1119.288 E(IMPR)=101.006 E(VDW )=1464.958 E(ELEC)=-30958.729 | | E(HARM)=196.242 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=10.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-26951.897 grad(E)=2.847 E(BOND)=721.317 E(ANGL)=399.846 | | E(DIHE)=1118.988 E(IMPR)=101.351 E(VDW )=1468.667 E(ELEC)=-30980.492 | | E(HARM)=202.919 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=10.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-27011.464 grad(E)=2.676 E(BOND)=710.010 E(ANGL)=420.575 | | E(DIHE)=1116.399 E(IMPR)=103.022 E(VDW )=1488.703 E(ELEC)=-31113.000 | | E(HARM)=248.459 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=11.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-27011.464 grad(E)=2.683 E(BOND)=710.087 E(ANGL)=420.649 | | E(DIHE)=1116.393 E(IMPR)=103.027 E(VDW )=1488.760 E(ELEC)=-31113.327 | | E(HARM)=248.578 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=11.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-27060.639 grad(E)=2.638 E(BOND)=667.021 E(ANGL)=423.182 | | E(DIHE)=1114.245 E(IMPR)=103.723 E(VDW )=1508.438 E(ELEC)=-31181.180 | | E(HARM)=290.116 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=11.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-27060.827 grad(E)=2.488 E(BOND)=667.273 E(ANGL)=422.576 | | E(DIHE)=1114.364 E(IMPR)=103.666 E(VDW )=1507.215 E(ELEC)=-31177.213 | | E(HARM)=287.571 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=11.193 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-27106.794 grad(E)=2.153 E(BOND)=633.396 E(ANGL)=423.108 | | E(DIHE)=1113.678 E(IMPR)=104.046 E(VDW )=1522.230 E(ELEC)=-31237.835 | | E(HARM)=320.677 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=11.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-27107.297 grad(E)=2.366 E(BOND)=633.002 E(ANGL)=423.953 | | E(DIHE)=1113.609 E(IMPR)=104.127 E(VDW )=1524.116 E(ELEC)=-31244.904 | | E(HARM)=324.723 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=11.644 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-27153.586 grad(E)=2.244 E(BOND)=625.710 E(ANGL)=422.204 | | E(DIHE)=1112.550 E(IMPR)=103.836 E(VDW )=1537.209 E(ELEC)=-31327.507 | | E(HARM)=358.258 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=11.895 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-27154.099 grad(E)=2.477 E(BOND)=628.203 E(ANGL)=422.935 | | E(DIHE)=1112.441 E(IMPR)=103.856 E(VDW )=1538.981 E(ELEC)=-31337.206 | | E(HARM)=362.393 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=11.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 878233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-27193.916 grad(E)=2.510 E(BOND)=646.398 E(ANGL)=406.896 | | E(DIHE)=1111.390 E(IMPR)=104.028 E(VDW )=1553.850 E(ELEC)=-31434.580 | | E(HARM)=402.219 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=12.307 | | 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= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-27194.862 grad(E)=2.172 E(BOND)=639.737 E(ANGL)=407.863 | | E(DIHE)=1111.512 E(IMPR)=103.939 E(VDW )=1551.607 E(ELEC)=-31421.661 | | E(HARM)=396.711 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=12.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-27227.537 grad(E)=1.837 E(BOND)=669.569 E(ANGL)=397.530 | | E(DIHE)=1111.131 E(IMPR)=104.593 E(VDW )=1563.650 E(ELEC)=-31512.859 | | E(HARM)=423.410 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=12.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-27227.642 grad(E)=1.933 E(BOND)=672.761 E(ANGL)=397.198 | | E(DIHE)=1111.112 E(IMPR)=104.648 E(VDW )=1564.435 E(ELEC)=-31518.357 | | E(HARM)=425.079 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=12.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-27252.899 grad(E)=1.985 E(BOND)=700.961 E(ANGL)=387.625 | | E(DIHE)=1110.533 E(IMPR)=105.351 E(VDW )=1576.939 E(ELEC)=-31596.541 | | E(HARM)=446.754 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=12.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-27252.904 grad(E)=1.960 E(BOND)=700.322 E(ANGL)=387.698 | | E(DIHE)=1110.541 E(IMPR)=105.339 E(VDW )=1576.762 E(ELEC)=-31595.487 | | E(HARM)=446.452 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=12.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-27283.241 grad(E)=1.679 E(BOND)=704.163 E(ANGL)=377.940 | | E(DIHE)=1109.192 E(IMPR)=106.295 E(VDW )=1587.004 E(ELEC)=-31649.682 | | E(HARM)=466.792 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=12.736 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9124 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9124 atoms have been selected out of 9124 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3523 atoms have been selected out of 9124 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16493 -1.16248 -9.62049 velocity [A/ps] : 0.00021 0.01463 0.00644 ang. mom. [amu A/ps] :-354611.50359 -78127.04722-107029.17963 kin. ener. [Kcal/mol] : 0.13936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16493 -1.16248 -9.62049 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)=-25036.306 E(kin)=2713.727 temperature=99.781 | | Etotal =-27750.033 grad(E)=1.729 E(BOND)=704.163 E(ANGL)=377.940 | | E(DIHE)=1109.192 E(IMPR)=106.295 E(VDW )=1587.004 E(ELEC)=-31649.682 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=12.736 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 878923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22471.558 E(kin)=2402.349 temperature=88.332 | | Etotal =-24873.908 grad(E)=16.227 E(BOND)=1487.178 E(ANGL)=952.364 | | E(DIHE)=1106.885 E(IMPR)=144.604 E(VDW )=1541.354 E(ELEC)=-31026.143 | | E(HARM)=899.248 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=15.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23458.051 E(kin)=2305.541 temperature=84.773 | | Etotal =-25763.592 grad(E)=13.282 E(BOND)=1182.827 E(ANGL)=793.744 | | E(DIHE)=1109.287 E(IMPR)=125.926 E(VDW )=1662.394 E(ELEC)=-31340.643 | | E(HARM)=680.515 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=17.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=816.275 E(kin)=274.892 temperature=10.108 | | Etotal =677.731 grad(E)=2.356 E(BOND)=150.287 E(ANGL)=129.241 | | E(DIHE)=1.739 E(IMPR)=10.408 E(VDW )=75.236 E(ELEC)=220.578 | | E(HARM)=310.228 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=2.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 879998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879529 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22845.075 E(kin)=2740.869 temperature=100.779 | | Etotal =-25585.944 grad(E)=15.408 E(BOND)=1127.865 E(ANGL)=956.599 | | E(DIHE)=1106.968 E(IMPR)=163.498 E(VDW )=1764.052 E(ELEC)=-31547.412 | | E(HARM)=815.828 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=19.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22601.180 E(kin)=2793.835 temperature=102.727 | | Etotal =-25395.015 grad(E)=14.549 E(BOND)=1245.049 E(ANGL)=901.013 | | E(DIHE)=1105.603 E(IMPR)=161.686 E(VDW )=1640.630 E(ELEC)=-31364.386 | | E(HARM)=893.817 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=15.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.925 E(kin)=195.454 temperature=7.187 | | Etotal =236.466 grad(E)=1.584 E(BOND)=133.585 E(ANGL)=102.428 | | E(DIHE)=1.041 E(IMPR)=6.494 E(VDW )=60.185 E(ELEC)=185.814 | | E(HARM)=41.399 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=1.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23029.615 E(kin)=2549.688 temperature=93.750 | | Etotal =-25579.303 grad(E)=13.915 E(BOND)=1213.938 E(ANGL)=847.379 | | E(DIHE)=1107.445 E(IMPR)=143.806 E(VDW )=1651.512 E(ELEC)=-31352.514 | | E(HARM)=787.166 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=16.519 | | 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 100 steps ----------------------- | E(kin)+E(total)=724.583 E(kin)=341.309 temperature=12.550 | | Etotal =539.981 grad(E)=2.105 E(BOND)=145.546 E(ANGL)=128.351 | | E(DIHE)=2.334 E(IMPR)=19.873 E(VDW )=68.991 E(ELEC)=204.284 | | E(HARM)=245.667 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=1.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 879303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22823.061 E(kin)=2850.614 temperature=104.815 | | Etotal =-25673.675 grad(E)=13.101 E(BOND)=1187.691 E(ANGL)=812.194 | | E(DIHE)=1114.378 E(IMPR)=145.678 E(VDW )=1541.087 E(ELEC)=-31334.715 | | E(HARM)=836.642 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=18.487 | | 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)=-22843.623 E(kin)=2719.203 temperature=99.983 | | Etotal =-25562.826 grad(E)=14.128 E(BOND)=1221.139 E(ANGL)=871.178 | | E(DIHE)=1110.600 E(IMPR)=155.370 E(VDW )=1660.291 E(ELEC)=-31410.984 | | E(HARM)=802.153 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=21.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.609 E(kin)=162.997 temperature=5.993 | | Etotal =156.891 grad(E)=1.382 E(BOND)=113.058 E(ANGL)=70.117 | | E(DIHE)=3.735 E(IMPR)=8.733 E(VDW )=77.050 E(ELEC)=84.266 | | E(HARM)=22.295 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=0.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22967.618 E(kin)=2606.193 temperature=95.828 | | Etotal =-25573.811 grad(E)=13.986 E(BOND)=1216.338 E(ANGL)=855.312 | | E(DIHE)=1108.497 E(IMPR)=147.661 E(VDW )=1654.438 E(ELEC)=-31372.004 | | E(HARM)=792.162 E(CDIH)=5.691 E(NCS )=0.000 E(NOE )=18.095 | | 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 150 steps ----------------------- | E(kin)+E(total)=598.250 E(kin)=304.799 temperature=11.207 | | Etotal =450.169 grad(E)=1.898 E(BOND)=135.626 E(ANGL)=112.904 | | E(DIHE)=3.239 E(IMPR)=17.845 E(VDW )=71.897 E(ELEC)=175.920 | | E(HARM)=201.123 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 879289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22964.675 E(kin)=2617.755 temperature=96.253 | | Etotal =-25582.430 grad(E)=14.460 E(BOND)=1302.868 E(ANGL)=842.244 | | E(DIHE)=1113.582 E(IMPR)=134.615 E(VDW )=1688.686 E(ELEC)=-31495.676 | | E(HARM)=804.875 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=19.960 | | 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)=-22901.168 E(kin)=2741.096 temperature=100.788 | | Etotal =-25642.264 grad(E)=14.109 E(BOND)=1205.531 E(ANGL)=838.554 | | E(DIHE)=1114.895 E(IMPR)=139.229 E(VDW )=1616.343 E(ELEC)=-31410.476 | | E(HARM)=830.232 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=18.164 | | 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)=35.165 E(kin)=114.319 temperature=4.203 | | Etotal =110.264 grad(E)=0.797 E(BOND)=85.547 E(ANGL)=46.584 | | E(DIHE)=1.506 E(IMPR)=3.962 E(VDW )=50.535 E(ELEC)=49.264 | | E(HARM)=16.686 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=1.877 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-22951.005 E(kin)=2639.919 temperature=97.068 | | Etotal =-25590.924 grad(E)=14.017 E(BOND)=1213.636 E(ANGL)=851.122 | | E(DIHE)=1110.096 E(IMPR)=145.553 E(VDW )=1644.914 E(ELEC)=-31381.622 | | E(HARM)=801.679 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=18.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=519.196 E(kin)=276.327 temperature=10.160 | | Etotal =394.851 grad(E)=1.692 E(BOND)=125.089 E(ANGL)=100.775 | | E(DIHE)=4.014 E(IMPR)=16.003 E(VDW )=69.191 E(ELEC)=155.226 | | E(HARM)=175.155 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=2.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16372 -1.15717 -9.62051 velocity [A/ps] : -0.01014 -0.00951 -0.00047 ang. mom. [amu A/ps] : 55347.02757 58625.11775 -32055.49567 kin. ener. [Kcal/mol] : 0.10543 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: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3523 atoms have been selected out of 9124 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16372 -1.15717 -9.62051 velocity [A/ps] : -0.00580 0.00093 0.00577 ang. mom. [amu A/ps] : -65555.08429 91161.68351 71711.47115 kin. ener. [Kcal/mol] : 0.03697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16372 -1.15717 -9.62051 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)=-20946.545 E(kin)=5440.760 temperature=200.052 | | Etotal =-26387.305 grad(E)=14.183 E(BOND)=1302.868 E(ANGL)=842.244 | | E(DIHE)=1113.582 E(IMPR)=134.615 E(VDW )=1688.686 E(ELEC)=-31495.676 | | E(HARM)=0.000 E(CDIH)=6.417 E(NCS )=0.000 E(NOE )=19.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17375.091 E(kin)=5151.050 temperature=189.400 | | Etotal =-22526.141 grad(E)=23.383 E(BOND)=2339.292 E(ANGL)=1556.203 | | E(DIHE)=1118.982 E(IMPR)=168.986 E(VDW )=1529.601 E(ELEC)=-30878.423 | | E(HARM)=1604.484 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=26.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18769.830 E(kin)=4857.511 temperature=178.607 | | Etotal =-23627.341 grad(E)=21.105 E(BOND)=1971.757 E(ANGL)=1350.026 | | E(DIHE)=1115.456 E(IMPR)=152.116 E(VDW )=1719.005 E(ELEC)=-31253.982 | | E(HARM)=1279.551 E(CDIH)=7.830 E(NCS )=0.000 E(NOE )=30.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1151.554 E(kin)=345.626 temperature=12.708 | | Etotal =958.214 grad(E)=1.910 E(BOND)=186.821 E(ANGL)=171.792 | | E(DIHE)=1.932 E(IMPR)=10.358 E(VDW )=109.304 E(ELEC)=233.298 | | E(HARM)=554.355 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=5.608 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17511.822 E(kin)=5447.231 temperature=200.290 | | Etotal =-22959.053 grad(E)=23.385 E(BOND)=2062.802 E(ANGL)=1584.249 | | E(DIHE)=1113.107 E(IMPR)=169.288 E(VDW )=1894.566 E(ELEC)=-31273.258 | | E(HARM)=1451.997 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=30.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17389.789 E(kin)=5471.959 temperature=201.199 | | Etotal =-22861.748 grad(E)=22.607 E(BOND)=2134.265 E(ANGL)=1511.801 | | E(DIHE)=1113.898 E(IMPR)=176.905 E(VDW )=1681.354 E(ELEC)=-31034.935 | | E(HARM)=1521.694 E(CDIH)=9.261 E(NCS )=0.000 E(NOE )=24.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.400 E(kin)=183.432 temperature=6.745 | | Etotal =190.866 grad(E)=1.034 E(BOND)=123.923 E(ANGL)=108.968 | | E(DIHE)=3.941 E(IMPR)=3.867 E(VDW )=108.876 E(ELEC)=146.597 | | E(HARM)=35.920 E(CDIH)=2.168 E(NCS )=0.000 E(NOE )=4.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18079.809 E(kin)=5164.735 temperature=189.903 | | Etotal =-23244.544 grad(E)=21.856 E(BOND)=2053.011 E(ANGL)=1430.914 | | E(DIHE)=1114.677 E(IMPR)=164.510 E(VDW )=1700.179 E(ELEC)=-31144.459 | | E(HARM)=1400.622 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=27.455 | | 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)=1068.062 E(kin)=413.448 temperature=15.202 | | Etotal =789.832 grad(E)=1.710 E(BOND)=178.134 E(ANGL)=165.033 | | E(DIHE)=3.200 E(IMPR)=14.654 E(VDW )=110.703 E(ELEC)=223.505 | | E(HARM)=411.045 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=6.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17492.339 E(kin)=5437.217 temperature=199.922 | | Etotal =-22929.557 grad(E)=22.148 E(BOND)=2143.452 E(ANGL)=1457.457 | | E(DIHE)=1127.506 E(IMPR)=165.017 E(VDW )=1646.236 E(ELEC)=-31009.285 | | E(HARM)=1509.604 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=23.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17550.908 E(kin)=5433.888 temperature=199.800 | | Etotal =-22984.797 grad(E)=22.400 E(BOND)=2111.005 E(ANGL)=1470.781 | | E(DIHE)=1122.860 E(IMPR)=164.833 E(VDW )=1724.424 E(ELEC)=-31037.987 | | E(HARM)=1423.375 E(CDIH)=8.920 E(NCS )=0.000 E(NOE )=26.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.817 E(kin)=152.103 temperature=5.593 | | Etotal =151.664 grad(E)=0.886 E(BOND)=94.554 E(ANGL)=78.440 | | E(DIHE)=4.008 E(IMPR)=2.607 E(VDW )=103.677 E(ELEC)=105.527 | | E(HARM)=47.786 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=2.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17903.509 E(kin)=5254.453 temperature=193.202 | | Etotal =-23157.962 grad(E)=22.037 E(BOND)=2072.342 E(ANGL)=1444.203 | | E(DIHE)=1117.405 E(IMPR)=164.618 E(VDW )=1708.261 E(ELEC)=-31108.968 | | E(HARM)=1408.207 E(CDIH)=8.670 E(NCS )=0.000 E(NOE )=27.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=907.197 E(kin)=371.173 temperature=13.648 | | Etotal =662.231 grad(E)=1.509 E(BOND)=157.740 E(ANGL)=143.393 | | E(DIHE)=5.202 E(IMPR)=12.060 E(VDW )=109.012 E(ELEC)=198.832 | | E(HARM)=336.920 E(CDIH)=2.263 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 879819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17679.398 E(kin)=5554.299 temperature=204.227 | | Etotal =-23233.696 grad(E)=21.687 E(BOND)=2078.950 E(ANGL)=1414.485 | | E(DIHE)=1131.469 E(IMPR)=163.137 E(VDW )=1747.719 E(ELEC)=-31191.837 | | E(HARM)=1387.593 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=27.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17555.468 E(kin)=5474.515 temperature=201.293 | | Etotal =-23029.983 grad(E)=22.400 E(BOND)=2113.904 E(ANGL)=1469.472 | | E(DIHE)=1125.994 E(IMPR)=163.927 E(VDW )=1721.743 E(ELEC)=-31112.744 | | E(HARM)=1454.626 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=25.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.004 E(kin)=105.583 temperature=3.882 | | Etotal =124.531 grad(E)=0.527 E(BOND)=87.811 E(ANGL)=53.612 | | E(DIHE)=3.681 E(IMPR)=5.774 E(VDW )=30.580 E(ELEC)=59.544 | | E(HARM)=43.229 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=2.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17816.499 E(kin)=5309.468 temperature=195.225 | | Etotal =-23125.967 grad(E)=22.128 E(BOND)=2082.733 E(ANGL)=1450.520 | | E(DIHE)=1119.552 E(IMPR)=164.445 E(VDW )=1711.632 E(ELEC)=-31109.912 | | E(HARM)=1419.811 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=26.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=800.560 E(kin)=339.403 temperature=12.480 | | Etotal =579.535 grad(E)=1.342 E(BOND)=144.614 E(ANGL)=127.512 | | E(DIHE)=6.125 E(IMPR)=10.840 E(VDW )=95.816 E(ELEC)=174.756 | | E(HARM)=293.270 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=4.811 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16607 -1.15459 -9.62237 velocity [A/ps] : -0.00354 -0.00794 -0.01637 ang. mom. [amu A/ps] : -93008.57222-117293.28418-268029.26641 kin. ener. [Kcal/mol] : 0.18729 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: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3523 atoms have been selected out of 9124 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16607 -1.15459 -9.62237 velocity [A/ps] : 0.00625 -0.03132 -0.01697 ang. mom. [amu A/ps] : 511418.08484 203137.65809-515139.20133 kin. ener. [Kcal/mol] : 0.71306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16607 -1.15459 -9.62237 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)=-16434.433 E(kin)=8186.856 temperature=301.024 | | Etotal =-24621.289 grad(E)=21.307 E(BOND)=2078.950 E(ANGL)=1414.485 | | E(DIHE)=1131.469 E(IMPR)=163.137 E(VDW )=1747.719 E(ELEC)=-31191.837 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=27.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11847.466 E(kin)=7808.714 temperature=287.120 | | Etotal =-19656.181 grad(E)=29.142 E(BOND)=3270.568 E(ANGL)=2161.653 | | E(DIHE)=1120.702 E(IMPR)=191.471 E(VDW )=1428.163 E(ELEC)=-30157.175 | | E(HARM)=2293.717 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=22.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13723.146 E(kin)=7405.736 temperature=272.303 | | Etotal =-21128.882 grad(E)=27.019 E(BOND)=2802.248 E(ANGL)=1941.516 | | E(DIHE)=1123.454 E(IMPR)=170.707 E(VDW )=1681.776 E(ELEC)=-30661.787 | | E(HARM)=1769.420 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=31.793 | | 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)=1514.127 E(kin)=397.324 temperature=14.609 | | Etotal =1303.729 grad(E)=1.708 E(BOND)=232.973 E(ANGL)=193.475 | | E(DIHE)=4.339 E(IMPR)=15.558 E(VDW )=180.394 E(ELEC)=376.668 | | E(HARM)=762.443 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=6.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 881185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11976.617 E(kin)=8175.732 temperature=300.615 | | Etotal =-20152.349 grad(E)=29.593 E(BOND)=3075.753 E(ANGL)=2303.769 | | E(DIHE)=1133.083 E(IMPR)=205.924 E(VDW )=1907.476 E(ELEC)=-30819.843 | | E(HARM)=1994.071 E(CDIH)=12.217 E(NCS )=0.000 E(NOE )=35.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11805.331 E(kin)=8193.198 temperature=301.257 | | Etotal =-19998.528 grad(E)=28.738 E(BOND)=3073.470 E(ANGL)=2152.269 | | E(DIHE)=1122.699 E(IMPR)=199.254 E(VDW )=1669.886 E(ELEC)=-30358.145 | | E(HARM)=2098.856 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=30.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.401 E(kin)=184.264 temperature=6.775 | | Etotal =204.127 grad(E)=0.906 E(BOND)=117.761 E(ANGL)=124.868 | | E(DIHE)=6.698 E(IMPR)=5.473 E(VDW )=135.084 E(ELEC)=219.020 | | E(HARM)=59.594 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=4.816 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12764.238 E(kin)=7799.467 temperature=286.780 | | Etotal =-20563.705 grad(E)=27.879 E(BOND)=2937.859 E(ANGL)=2046.892 | | E(DIHE)=1123.077 E(IMPR)=184.980 E(VDW )=1675.831 E(ELEC)=-30509.966 | | E(HARM)=1934.138 E(CDIH)=12.268 E(NCS )=0.000 E(NOE )=31.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1438.009 E(kin)=500.933 temperature=18.419 | | Etotal =1090.923 grad(E)=1.615 E(BOND)=229.047 E(ANGL)=193.950 | | E(DIHE)=5.656 E(IMPR)=18.432 E(VDW )=159.468 E(ELEC)=343.473 | | E(HARM)=565.303 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=5.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11991.936 E(kin)=8148.091 temperature=299.599 | | Etotal =-20140.027 grad(E)=28.443 E(BOND)=3049.432 E(ANGL)=2106.686 | | E(DIHE)=1142.831 E(IMPR)=203.354 E(VDW )=1629.682 E(ELEC)=-30369.117 | | E(HARM)=2052.921 E(CDIH)=13.875 E(NCS )=0.000 E(NOE )=30.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12040.448 E(kin)=8157.431 temperature=299.942 | | Etotal =-20197.879 grad(E)=28.498 E(BOND)=3033.881 E(ANGL)=2125.333 | | E(DIHE)=1129.938 E(IMPR)=199.933 E(VDW )=1805.271 E(ELEC)=-30547.286 | | E(HARM)=2010.961 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=31.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.806 E(kin)=161.107 temperature=5.924 | | Etotal =161.417 grad(E)=0.879 E(BOND)=94.081 E(ANGL)=104.761 | | E(DIHE)=5.388 E(IMPR)=3.931 E(VDW )=102.971 E(ELEC)=110.651 | | E(HARM)=26.861 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12522.975 E(kin)=7918.788 temperature=291.167 | | Etotal =-20441.763 grad(E)=28.085 E(BOND)=2969.867 E(ANGL)=2073.039 | | E(DIHE)=1125.364 E(IMPR)=189.964 E(VDW )=1718.978 E(ELEC)=-30522.406 | | E(HARM)=1959.746 E(CDIH)=12.259 E(NCS )=0.000 E(NOE )=31.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1222.777 E(kin)=452.124 temperature=16.624 | | Etotal =912.050 grad(E)=1.443 E(BOND)=199.936 E(ANGL)=173.503 | | E(DIHE)=6.440 E(IMPR)=16.773 E(VDW )=155.599 E(ELEC)=288.166 | | E(HARM)=463.246 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=4.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12136.139 E(kin)=8383.650 temperature=308.260 | | Etotal =-20519.789 grad(E)=27.310 E(BOND)=2889.707 E(ANGL)=1992.227 | | E(DIHE)=1139.495 E(IMPR)=186.735 E(VDW )=1738.151 E(ELEC)=-30498.728 | | E(HARM)=1985.230 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=36.174 | | 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)=-12004.127 E(kin)=8188.978 temperature=301.102 | | Etotal =-20193.106 grad(E)=28.501 E(BOND)=3025.962 E(ANGL)=2116.780 | | E(DIHE)=1139.841 E(IMPR)=193.955 E(VDW )=1671.627 E(ELEC)=-30451.050 | | E(HARM)=2060.001 E(CDIH)=14.078 E(NCS )=0.000 E(NOE )=35.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.750 E(kin)=130.362 temperature=4.793 | | Etotal =147.662 grad(E)=0.768 E(BOND)=95.847 E(ANGL)=94.626 | | E(DIHE)=2.035 E(IMPR)=10.666 E(VDW )=32.872 E(ELEC)=90.206 | | E(HARM)=36.071 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=2.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12393.263 E(kin)=7986.336 temperature=293.651 | | Etotal =-20379.599 grad(E)=28.189 E(BOND)=2983.890 E(ANGL)=2083.974 | | E(DIHE)=1128.983 E(IMPR)=190.962 E(VDW )=1707.140 E(ELEC)=-30504.567 | | E(HARM)=1984.810 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=32.495 | | 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 200 steps ----------------------- | E(kin)+E(total)=1082.718 E(kin)=413.822 temperature=15.216 | | Etotal =800.575 grad(E)=1.319 E(BOND)=181.294 E(ANGL)=158.666 | | E(DIHE)=8.452 E(IMPR)=15.570 E(VDW )=137.291 E(ELEC)=255.478 | | E(HARM)=403.928 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=4.789 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16530 -1.15488 -9.61949 velocity [A/ps] : 0.03466 -0.02892 -0.02197 ang. mom. [amu A/ps] : 398687.90013 126560.57413-529982.87845 kin. ener. [Kcal/mol] : 1.37414 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: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3523 atoms have been selected out of 9124 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16530 -1.15488 -9.61949 velocity [A/ps] : 0.02091 -0.01347 0.01875 ang. mom. [amu A/ps] : 66757.82746-256482.66178 101727.79798 kin. ener. [Kcal/mol] : 0.52880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16530 -1.15488 -9.61949 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)=-11677.544 E(kin)=10827.476 temperature=398.117 | | Etotal =-22505.019 grad(E)=26.816 E(BOND)=2889.707 E(ANGL)=1992.227 | | E(DIHE)=1139.495 E(IMPR)=186.735 E(VDW )=1738.151 E(ELEC)=-30498.728 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=36.174 | | 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 880060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6312.435 E(kin)=10554.791 temperature=388.091 | | Etotal =-16867.226 grad(E)=33.778 E(BOND)=4083.922 E(ANGL)=2764.341 | | E(DIHE)=1151.794 E(IMPR)=212.276 E(VDW )=1423.382 E(ELEC)=-29523.955 | | E(HARM)=2970.743 E(CDIH)=17.288 E(NCS )=0.000 E(NOE )=32.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8571.706 E(kin)=9998.925 temperature=367.652 | | Etotal =-18570.630 grad(E)=31.567 E(BOND)=3651.399 E(ANGL)=2485.117 | | E(DIHE)=1139.565 E(IMPR)=188.397 E(VDW )=1708.791 E(ELEC)=-30099.397 | | E(HARM)=2307.347 E(CDIH)=14.233 E(NCS )=0.000 E(NOE )=33.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1818.573 E(kin)=459.833 temperature=16.908 | | Etotal =1609.713 grad(E)=1.682 E(BOND)=272.521 E(ANGL)=213.337 | | E(DIHE)=4.090 E(IMPR)=13.235 E(VDW )=191.178 E(ELEC)=386.374 | | E(HARM)=1013.594 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=3.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 881220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6277.845 E(kin)=10847.490 temperature=398.853 | | Etotal =-17125.334 grad(E)=34.067 E(BOND)=4099.750 E(ANGL)=2933.279 | | E(DIHE)=1135.478 E(IMPR)=207.749 E(VDW )=1813.465 E(ELEC)=-30048.555 | | E(HARM)=2680.645 E(CDIH)=14.324 E(NCS )=0.000 E(NOE )=38.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6221.112 E(kin)=10881.383 temperature=400.099 | | Etotal =-17102.495 grad(E)=33.374 E(BOND)=3995.331 E(ANGL)=2745.125 | | E(DIHE)=1137.516 E(IMPR)=211.041 E(VDW )=1636.629 E(ELEC)=-29629.172 | | E(HARM)=2747.297 E(CDIH)=15.751 E(NCS )=0.000 E(NOE )=37.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.724 E(kin)=173.519 temperature=6.380 | | Etotal =172.563 grad(E)=0.814 E(BOND)=129.472 E(ANGL)=119.746 | | E(DIHE)=8.429 E(IMPR)=9.589 E(VDW )=104.807 E(ELEC)=148.213 | | E(HARM)=60.739 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=2.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7396.409 E(kin)=10440.154 temperature=383.876 | | Etotal =-17836.562 grad(E)=32.470 E(BOND)=3823.365 E(ANGL)=2615.121 | | E(DIHE)=1138.541 E(IMPR)=199.719 E(VDW )=1672.710 E(ELEC)=-29864.285 | | E(HARM)=2527.322 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=35.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1742.199 E(kin)=561.659 temperature=20.652 | | Etotal =1359.902 grad(E)=1.601 E(BOND)=274.021 E(ANGL)=216.395 | | E(DIHE)=6.703 E(IMPR)=16.179 E(VDW )=158.330 E(ELEC)=375.371 | | E(HARM)=750.946 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=3.515 | | 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 881286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6337.452 E(kin)=10846.011 temperature=398.799 | | Etotal =-17183.463 grad(E)=32.973 E(BOND)=3966.358 E(ANGL)=2674.594 | | E(DIHE)=1130.667 E(IMPR)=209.792 E(VDW )=1649.168 E(ELEC)=-29566.195 | | E(HARM)=2704.071 E(CDIH)=20.010 E(NCS )=0.000 E(NOE )=28.071 | | 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)=-6408.270 E(kin)=10884.782 temperature=400.224 | | Etotal =-17293.052 grad(E)=33.159 E(BOND)=3947.478 E(ANGL)=2712.794 | | E(DIHE)=1130.557 E(IMPR)=203.130 E(VDW )=1698.357 E(ELEC)=-29670.894 | | E(HARM)=2630.800 E(CDIH)=15.718 E(NCS )=0.000 E(NOE )=39.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.886 E(kin)=136.433 temperature=5.017 | | Etotal =138.768 grad(E)=0.605 E(BOND)=84.246 E(ANGL)=100.577 | | E(DIHE)=3.185 E(IMPR)=4.342 E(VDW )=107.197 E(ELEC)=156.200 | | E(HARM)=34.282 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=6.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7067.029 E(kin)=10588.363 temperature=389.325 | | Etotal =-17655.392 grad(E)=32.700 E(BOND)=3864.736 E(ANGL)=2647.679 | | E(DIHE)=1135.879 E(IMPR)=200.856 E(VDW )=1681.259 E(ELEC)=-29799.821 | | E(HARM)=2561.815 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=36.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1497.137 E(kin)=510.337 temperature=18.765 | | Etotal =1142.345 grad(E)=1.391 E(BOND)=236.321 E(ANGL)=191.598 | | E(DIHE)=6.892 E(IMPR)=13.541 E(VDW )=143.836 E(ELEC)=332.234 | | E(HARM)=615.400 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=5.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6560.816 E(kin)=11168.635 temperature=410.661 | | Etotal =-17729.451 grad(E)=31.962 E(BOND)=3764.819 E(ANGL)=2584.865 | | E(DIHE)=1139.631 E(IMPR)=205.423 E(VDW )=1786.823 E(ELEC)=-29876.799 | | E(HARM)=2607.302 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=42.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6392.728 E(kin)=10923.728 temperature=401.656 | | Etotal =-17316.456 grad(E)=33.150 E(BOND)=3950.244 E(ANGL)=2702.969 | | E(DIHE)=1132.762 E(IMPR)=205.090 E(VDW )=1637.565 E(ELEC)=-29705.740 | | E(HARM)=2702.878 E(CDIH)=15.854 E(NCS )=0.000 E(NOE )=41.923 | | 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)=70.414 E(kin)=117.176 temperature=4.308 | | Etotal =153.421 grad(E)=0.607 E(BOND)=90.361 E(ANGL)=88.502 | | E(DIHE)=6.605 E(IMPR)=8.016 E(VDW )=66.770 E(ELEC)=143.066 | | E(HARM)=48.486 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6898.454 E(kin)=10672.204 temperature=392.408 | | Etotal =-17570.658 grad(E)=32.812 E(BOND)=3886.113 E(ANGL)=2661.501 | | E(DIHE)=1135.100 E(IMPR)=201.915 E(VDW )=1670.336 E(ELEC)=-29776.301 | | E(HARM)=2597.080 E(CDIH)=15.389 E(NCS )=0.000 E(NOE )=38.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1329.495 E(kin)=468.885 temperature=17.241 | | Etotal =1003.065 grad(E)=1.258 E(BOND)=212.833 E(ANGL)=173.389 | | E(DIHE)=6.954 E(IMPR)=12.528 E(VDW )=130.343 E(ELEC)=299.268 | | E(HARM)=536.989 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=5.936 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16777 -1.15132 -9.62035 velocity [A/ps] : -0.05216 0.01039 0.03738 ang. mom. [amu A/ps] :-342592.38732-125768.18539-341984.35252 kin. ener. [Kcal/mol] : 2.30408 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: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3523 atoms have been selected out of 9124 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16777 -1.15132 -9.62035 velocity [A/ps] : -0.01729 0.01350 0.05657 ang. mom. [amu A/ps] : -52918.53319 657877.94096 139243.15848 kin. ener. [Kcal/mol] : 2.00697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16777 -1.15132 -9.62035 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)=-6762.778 E(kin)=13573.975 temperature=499.104 | | Etotal =-20336.753 grad(E)=31.459 E(BOND)=3764.819 E(ANGL)=2584.865 | | E(DIHE)=1139.631 E(IMPR)=205.423 E(VDW )=1786.823 E(ELEC)=-29876.799 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=42.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 881265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-534.258 E(kin)=13370.765 temperature=491.632 | | Etotal =-13905.023 grad(E)=37.763 E(BOND)=4956.570 E(ANGL)=3355.277 | | E(DIHE)=1110.980 E(IMPR)=251.012 E(VDW )=1360.230 E(ELEC)=-28738.491 | | E(HARM)=3742.465 E(CDIH)=20.488 E(NCS )=0.000 E(NOE )=36.446 | | 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)=-3305.100 E(kin)=12576.182 temperature=462.416 | | Etotal =-15881.283 grad(E)=36.026 E(BOND)=4535.409 E(ANGL)=3139.383 | | E(DIHE)=1125.987 E(IMPR)=217.084 E(VDW )=1642.215 E(ELEC)=-29404.045 | | E(HARM)=2795.516 E(CDIH)=21.586 E(NCS )=0.000 E(NOE )=45.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2107.009 E(kin)=476.828 temperature=17.533 | | Etotal =1929.432 grad(E)=1.722 E(BOND)=309.989 E(ANGL)=243.641 | | E(DIHE)=7.884 E(IMPR)=15.219 E(VDW )=221.394 E(ELEC)=406.432 | | E(HARM)=1279.510 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 882904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-585.208 E(kin)=13547.310 temperature=498.123 | | Etotal =-14132.519 grad(E)=39.037 E(BOND)=5062.542 E(ANGL)=3645.544 | | E(DIHE)=1126.205 E(IMPR)=241.639 E(VDW )=1699.440 E(ELEC)=-29260.626 | | E(HARM)=3273.560 E(CDIH)=24.870 E(NCS )=0.000 E(NOE )=54.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-484.820 E(kin)=13617.619 temperature=500.709 | | Etotal =-14102.439 grad(E)=38.045 E(BOND)=4952.064 E(ANGL)=3450.267 | | E(DIHE)=1118.521 E(IMPR)=243.423 E(VDW )=1553.808 E(ELEC)=-28828.516 | | E(HARM)=3336.501 E(CDIH)=24.704 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.555 E(kin)=195.488 temperature=7.188 | | Etotal =209.461 grad(E)=0.850 E(BOND)=131.776 E(ANGL)=149.097 | | E(DIHE)=4.443 E(IMPR)=4.439 E(VDW )=128.576 E(ELEC)=163.708 | | E(HARM)=132.586 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1894.960 E(kin)=13096.901 temperature=481.562 | | Etotal =-14991.861 grad(E)=37.035 E(BOND)=4743.736 E(ANGL)=3294.825 | | E(DIHE)=1122.254 E(IMPR)=230.253 E(VDW )=1598.011 E(ELEC)=-29116.281 | | E(HARM)=3066.008 E(CDIH)=23.145 E(NCS )=0.000 E(NOE )=46.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2051.923 E(kin)=635.561 temperature=23.369 | | Etotal =1635.348 grad(E)=1.692 E(BOND)=316.432 E(ANGL)=254.868 | | E(DIHE)=7.409 E(IMPR)=17.295 E(VDW )=186.353 E(ELEC)=422.850 | | E(HARM)=948.962 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=5.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 882093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-648.773 E(kin)=13634.179 temperature=501.317 | | Etotal =-14282.952 grad(E)=38.015 E(BOND)=4885.144 E(ANGL)=3455.214 | | E(DIHE)=1166.781 E(IMPR)=250.155 E(VDW )=1596.995 E(ELEC)=-28930.647 | | E(HARM)=3230.417 E(CDIH)=18.158 E(NCS )=0.000 E(NOE )=44.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-744.208 E(kin)=13605.720 temperature=500.271 | | Etotal =-14349.928 grad(E)=37.921 E(BOND)=4923.084 E(ANGL)=3375.089 | | E(DIHE)=1144.081 E(IMPR)=234.192 E(VDW )=1704.668 E(ELEC)=-29066.206 | | E(HARM)=3262.226 E(CDIH)=23.631 E(NCS )=0.000 E(NOE )=49.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.398 E(kin)=165.915 temperature=6.101 | | Etotal =169.748 grad(E)=0.729 E(BOND)=90.871 E(ANGL)=138.257 | | E(DIHE)=16.385 E(IMPR)=7.900 E(VDW )=40.888 E(ELEC)=102.400 | | E(HARM)=18.242 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=6.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1511.376 E(kin)=13266.507 temperature=487.798 | | Etotal =-14777.883 grad(E)=37.330 E(BOND)=4803.519 E(ANGL)=3321.580 | | E(DIHE)=1129.530 E(IMPR)=231.566 E(VDW )=1633.564 E(ELEC)=-29099.589 | | E(HARM)=3131.414 E(CDIH)=23.307 E(NCS )=0.000 E(NOE )=47.227 | | 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 150 steps ----------------------- | E(kin)+E(total)=1761.356 E(kin)=579.656 temperature=21.313 | | Etotal =1372.620 grad(E)=1.504 E(BOND)=276.863 E(ANGL)=226.072 | | E(DIHE)=15.230 E(IMPR)=14.955 E(VDW )=161.978 E(ELEC)=351.075 | | E(HARM)=780.397 E(CDIH)=5.343 E(NCS )=0.000 E(NOE )=6.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 880855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-781.852 E(kin)=13917.397 temperature=511.731 | | Etotal =-14699.249 grad(E)=36.985 E(BOND)=4742.662 E(ANGL)=3187.810 | | E(DIHE)=1157.600 E(IMPR)=217.560 E(VDW )=1603.182 E(ELEC)=-28829.167 | | E(HARM)=3153.674 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=48.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-708.932 E(kin)=13626.656 temperature=501.041 | | Etotal =-14335.588 grad(E)=37.929 E(BOND)=4912.083 E(ANGL)=3379.750 | | E(DIHE)=1160.360 E(IMPR)=233.784 E(VDW )=1629.684 E(ELEC)=-28936.039 | | E(HARM)=3214.456 E(CDIH)=23.683 E(NCS )=0.000 E(NOE )=46.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.517 E(kin)=148.133 temperature=5.447 | | Etotal =157.393 grad(E)=0.652 E(BOND)=96.238 E(ANGL)=115.232 | | E(DIHE)=2.828 E(IMPR)=8.315 E(VDW )=25.682 E(ELEC)=81.627 | | E(HARM)=50.888 E(CDIH)=5.336 E(NCS )=0.000 E(NOE )=7.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1310.765 E(kin)=13356.544 temperature=491.109 | | Etotal =-14667.310 grad(E)=37.480 E(BOND)=4830.660 E(ANGL)=3336.122 | | E(DIHE)=1137.237 E(IMPR)=232.121 E(VDW )=1632.594 E(ELEC)=-29058.702 | | E(HARM)=3152.175 E(CDIH)=23.401 E(NCS )=0.000 E(NOE )=47.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1564.634 E(kin)=530.854 temperature=19.519 | | Etotal =1206.622 grad(E)=1.367 E(BOND)=249.029 E(ANGL)=205.634 | | E(DIHE)=18.820 E(IMPR)=13.636 E(VDW )=140.873 E(ELEC)=314.836 | | E(HARM)=677.277 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=6.578 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.04776 0.00497 0.01686 ang. mom. [amu A/ps] : 58772.88751-251473.09176 140004.65917 kin. ener. [Kcal/mol] : 1.41186 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: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9124 SELRPN: 0 atoms have been selected out of 9124 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.01132 -0.02622 0.00129 ang. mom. [amu A/ps] :-175985.69429 -69956.18543 19114.49374 kin. ener. [Kcal/mol] : 0.44545 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 21996 exclusions, 7197 interactions(1-4) and 14799 GB exclusions NBONDS: found 882121 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)=-1889.626 E(kin)=13648.098 temperature=501.829 | | Etotal =-15537.724 grad(E)=36.518 E(BOND)=4742.662 E(ANGL)=3187.810 | | E(DIHE)=3472.799 E(IMPR)=217.560 E(VDW )=1603.182 E(ELEC)=-28829.167 | | E(HARM)=0.000 E(CDIH)=18.694 E(NCS )=0.000 E(NOE )=48.737 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 881968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1640.917 E(kin)=13676.845 temperature=502.886 | | Etotal =-15317.762 grad(E)=36.647 E(BOND)=4583.595 E(ANGL)=3619.250 | | E(DIHE)=2903.785 E(IMPR)=278.076 E(VDW )=1231.442 E(ELEC)=-28021.291 | | E(HARM)=0.000 E(CDIH)=35.489 E(NCS )=0.000 E(NOE )=51.893 | | 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)=-1670.609 E(kin)=13568.429 temperature=498.900 | | Etotal =-15239.038 grad(E)=36.847 E(BOND)=4692.156 E(ANGL)=3521.823 | | E(DIHE)=3139.502 E(IMPR)=257.625 E(VDW )=1559.063 E(ELEC)=-28493.784 | | E(HARM)=0.000 E(CDIH)=28.049 E(NCS )=0.000 E(NOE )=56.527 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.236 E(kin)=159.319 temperature=5.858 | | Etotal =198.731 grad(E)=0.464 E(BOND)=119.580 E(ANGL)=121.246 | | E(DIHE)=148.464 E(IMPR)=17.903 E(VDW )=211.310 E(ELEC)=319.526 | | E(HARM)=0.000 E(CDIH)=8.617 E(NCS )=0.000 E(NOE )=5.790 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 884015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1944.451 E(kin)=13529.802 temperature=497.480 | | Etotal =-15474.254 grad(E)=37.036 E(BOND)=4568.472 E(ANGL)=3903.090 | | E(DIHE)=2774.995 E(IMPR)=323.462 E(VDW )=919.402 E(ELEC)=-28088.181 | | E(HARM)=0.000 E(CDIH)=30.454 E(NCS )=0.000 E(NOE )=94.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.072 E(kin)=13636.417 temperature=501.400 | | Etotal =-15505.489 grad(E)=36.602 E(BOND)=4607.302 E(ANGL)=3664.310 | | E(DIHE)=2809.005 E(IMPR)=312.146 E(VDW )=984.514 E(ELEC)=-27983.265 | | E(HARM)=0.000 E(CDIH)=30.235 E(NCS )=0.000 E(NOE )=70.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.294 E(kin)=130.401 temperature=4.795 | | Etotal =142.114 grad(E)=0.445 E(BOND)=100.808 E(ANGL)=101.170 | | E(DIHE)=35.960 E(IMPR)=14.695 E(VDW )=110.720 E(ELEC)=91.850 | | E(HARM)=0.000 E(CDIH)=7.531 E(NCS )=0.000 E(NOE )=11.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1769.841 E(kin)=13602.423 temperature=500.150 | | Etotal =-15372.264 grad(E)=36.724 E(BOND)=4649.729 E(ANGL)=3593.066 | | E(DIHE)=2974.253 E(IMPR)=284.885 E(VDW )=1271.788 E(ELEC)=-28238.524 | | E(HARM)=0.000 E(CDIH)=29.142 E(NCS )=0.000 E(NOE )=63.396 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.548 E(kin)=149.496 temperature=5.497 | | Etotal =218.161 grad(E)=0.471 E(BOND)=118.452 E(ANGL)=132.452 | | E(DIHE)=197.419 E(IMPR)=31.802 E(VDW )=333.140 E(ELEC)=347.021 | | E(HARM)=0.000 E(CDIH)=8.166 E(NCS )=0.000 E(NOE )=11.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 890921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2405.196 E(kin)=13747.497 temperature=505.484 | | Etotal =-16152.694 grad(E)=36.674 E(BOND)=4347.271 E(ANGL)=3747.723 | | E(DIHE)=2690.844 E(IMPR)=305.229 E(VDW )=1186.630 E(ELEC)=-28545.406 | | E(HARM)=0.000 E(CDIH)=27.475 E(NCS )=0.000 E(NOE )=87.541 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2248.017 E(kin)=13662.503 temperature=502.359 | | Etotal =-15910.520 grad(E)=36.321 E(BOND)=4549.055 E(ANGL)=3654.559 | | E(DIHE)=2711.753 E(IMPR)=320.866 E(VDW )=1068.188 E(ELEC)=-28336.282 | | E(HARM)=0.000 E(CDIH)=28.615 E(NCS )=0.000 E(NOE )=92.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.399 E(kin)=135.064 temperature=4.966 | | Etotal =180.584 grad(E)=0.504 E(BOND)=114.654 E(ANGL)=86.205 | | E(DIHE)=24.995 E(IMPR)=12.416 E(VDW )=75.571 E(ELEC)=157.419 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1929.233 E(kin)=13622.450 temperature=500.886 | | Etotal =-15551.683 grad(E)=36.590 E(BOND)=4616.171 E(ANGL)=3613.564 | | E(DIHE)=2886.753 E(IMPR)=296.879 E(VDW )=1203.922 E(ELEC)=-28271.110 | | E(HARM)=0.000 E(CDIH)=28.966 E(NCS )=0.000 E(NOE )=73.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=276.049 E(kin)=147.588 temperature=5.427 | | Etotal =327.081 grad(E)=0.518 E(BOND)=126.444 E(ANGL)=122.528 | | E(DIHE)=203.725 E(IMPR)=31.833 E(VDW )=291.725 E(ELEC)=301.109 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=16.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2915.893 E(kin)=13678.608 temperature=502.951 | | Etotal =-16594.502 grad(E)=36.286 E(BOND)=4365.923 E(ANGL)=3698.958 | | E(DIHE)=2656.779 E(IMPR)=352.915 E(VDW )=1114.112 E(ELEC)=-28898.214 | | E(HARM)=0.000 E(CDIH)=20.206 E(NCS )=0.000 E(NOE )=94.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2680.634 E(kin)=13660.473 temperature=502.284 | | Etotal =-16341.106 grad(E)=36.108 E(BOND)=4495.308 E(ANGL)=3646.332 | | E(DIHE)=2659.875 E(IMPR)=341.331 E(VDW )=1142.075 E(ELEC)=-28732.182 | | E(HARM)=0.000 E(CDIH)=27.257 E(NCS )=0.000 E(NOE )=78.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.017 E(kin)=125.034 temperature=4.597 | | Etotal =185.835 grad(E)=0.492 E(BOND)=109.062 E(ANGL)=77.650 | | E(DIHE)=12.604 E(IMPR)=13.647 E(VDW )=36.668 E(ELEC)=105.749 | | E(HARM)=0.000 E(CDIH)=5.287 E(NCS )=0.000 E(NOE )=10.041 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2117.083 E(kin)=13631.955 temperature=501.236 | | Etotal =-15749.039 grad(E)=36.469 E(BOND)=4585.955 E(ANGL)=3621.756 | | E(DIHE)=2830.034 E(IMPR)=307.992 E(VDW )=1188.460 E(ELEC)=-28386.378 | | E(HARM)=0.000 E(CDIH)=28.539 E(NCS )=0.000 E(NOE )=74.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=408.794 E(kin)=143.235 temperature=5.267 | | Etotal =453.562 grad(E)=0.553 E(BOND)=133.055 E(ANGL)=113.880 | | E(DIHE)=202.037 E(IMPR)=34.308 E(VDW )=254.717 E(ELEC)=332.649 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=15.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 912037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3205.480 E(kin)=13588.348 temperature=499.632 | | Etotal =-16793.828 grad(E)=35.749 E(BOND)=4410.299 E(ANGL)=3666.584 | | E(DIHE)=2629.313 E(IMPR)=360.964 E(VDW )=1291.742 E(ELEC)=-29270.329 | | E(HARM)=0.000 E(CDIH)=36.559 E(NCS )=0.000 E(NOE )=81.041 | | 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)=-3171.879 E(kin)=13628.550 temperature=501.110 | | Etotal =-16800.429 grad(E)=35.815 E(BOND)=4452.870 E(ANGL)=3615.432 | | E(DIHE)=2660.200 E(IMPR)=358.205 E(VDW )=1219.840 E(ELEC)=-29209.930 | | E(HARM)=0.000 E(CDIH)=26.198 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 50 steps ----------------------- | E(kin)+E(total)=84.926 E(kin)=103.929 temperature=3.821 | | Etotal =107.968 grad(E)=0.387 E(BOND)=90.422 E(ANGL)=63.473 | | E(DIHE)=11.313 E(IMPR)=17.389 E(VDW )=84.944 E(ELEC)=95.151 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=7.439 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-2328.042 E(kin)=13631.274 temperature=501.211 | | Etotal =-15959.317 grad(E)=36.338 E(BOND)=4559.338 E(ANGL)=3620.491 | | E(DIHE)=2796.067 E(IMPR)=318.034 E(VDW )=1194.736 E(ELEC)=-28551.088 | | E(HARM)=0.000 E(CDIH)=28.070 E(NCS )=0.000 E(NOE )=75.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=559.596 E(kin)=136.290 temperature=5.011 | | Etotal =586.322 grad(E)=0.586 E(BOND)=136.499 E(ANGL)=105.769 | | E(DIHE)=193.121 E(IMPR)=37.490 E(VDW )=231.312 E(ELEC)=445.930 | | E(HARM)=0.000 E(CDIH)=6.806 E(NCS )=0.000 E(NOE )=14.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 927520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3607.345 E(kin)=13476.215 temperature=495.509 | | Etotal =-17083.559 grad(E)=35.610 E(BOND)=4528.077 E(ANGL)=3566.866 | | E(DIHE)=2647.367 E(IMPR)=346.321 E(VDW )=1298.150 E(ELEC)=-29576.695 | | E(HARM)=0.000 E(CDIH)=31.896 E(NCS )=0.000 E(NOE )=74.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3459.033 E(kin)=13645.792 temperature=501.744 | | Etotal =-17104.824 grad(E)=35.548 E(BOND)=4389.644 E(ANGL)=3611.758 | | E(DIHE)=2610.342 E(IMPR)=359.048 E(VDW )=1289.302 E(ELEC)=-29478.376 | | E(HARM)=0.000 E(CDIH)=32.567 E(NCS )=0.000 E(NOE )=80.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.158 E(kin)=76.517 temperature=2.813 | | Etotal =134.850 grad(E)=0.200 E(BOND)=86.194 E(ANGL)=50.447 | | E(DIHE)=13.303 E(IMPR)=4.581 E(VDW )=18.140 E(ELEC)=99.282 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=8.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2516.541 E(kin)=13633.694 temperature=501.300 | | Etotal =-16150.235 grad(E)=36.207 E(BOND)=4531.056 E(ANGL)=3619.036 | | E(DIHE)=2765.113 E(IMPR)=324.870 E(VDW )=1210.497 E(ELEC)=-28705.636 | | E(HARM)=0.000 E(CDIH)=28.820 E(NCS )=0.000 E(NOE )=76.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=664.782 E(kin)=128.391 temperature=4.721 | | Etotal =686.846 grad(E)=0.616 E(BOND)=144.098 E(ANGL)=98.779 | | E(DIHE)=189.473 E(IMPR)=37.529 E(VDW )=214.207 E(ELEC)=535.518 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=13.789 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 943470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3625.041 E(kin)=13577.761 temperature=499.243 | | Etotal =-17202.802 grad(E)=35.304 E(BOND)=4350.704 E(ANGL)=3616.830 | | E(DIHE)=2664.402 E(IMPR)=355.818 E(VDW )=1138.414 E(ELEC)=-29441.584 | | E(HARM)=0.000 E(CDIH)=30.095 E(NCS )=0.000 E(NOE )=82.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3546.620 E(kin)=13601.027 temperature=500.099 | | Etotal =-17147.647 grad(E)=35.450 E(BOND)=4376.550 E(ANGL)=3604.167 | | E(DIHE)=2660.141 E(IMPR)=349.893 E(VDW )=1197.237 E(ELEC)=-29443.575 | | E(HARM)=0.000 E(CDIH)=27.081 E(NCS )=0.000 E(NOE )=80.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.953 E(kin)=67.161 temperature=2.469 | | Etotal =79.302 grad(E)=0.162 E(BOND)=84.936 E(ANGL)=41.022 | | E(DIHE)=7.675 E(IMPR)=11.126 E(VDW )=97.799 E(ELEC)=124.146 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=5.283 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-2663.695 E(kin)=13629.027 temperature=501.128 | | Etotal =-16292.722 grad(E)=36.099 E(BOND)=4508.984 E(ANGL)=3616.912 | | E(DIHE)=2750.117 E(IMPR)=328.445 E(VDW )=1208.603 E(ELEC)=-28811.056 | | E(HARM)=0.000 E(CDIH)=28.571 E(NCS )=0.000 E(NOE )=76.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=713.482 E(kin)=122.084 temperature=4.489 | | Etotal =726.001 grad(E)=0.632 E(BOND)=147.485 E(ANGL)=92.902 | | E(DIHE)=179.246 E(IMPR)=36.077 E(VDW )=201.786 E(ELEC)=560.975 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=13.032 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3882.743 E(kin)=13592.211 temperature=499.774 | | Etotal =-17474.954 grad(E)=35.094 E(BOND)=4393.755 E(ANGL)=3705.047 | | E(DIHE)=2624.311 E(IMPR)=344.709 E(VDW )=1240.951 E(ELEC)=-29881.455 | | E(HARM)=0.000 E(CDIH)=22.204 E(NCS )=0.000 E(NOE )=75.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3733.432 E(kin)=13630.433 temperature=501.180 | | Etotal =-17363.865 grad(E)=35.350 E(BOND)=4354.773 E(ANGL)=3619.800 | | E(DIHE)=2637.768 E(IMPR)=346.934 E(VDW )=1166.435 E(ELEC)=-29599.545 | | E(HARM)=0.000 E(CDIH)=25.749 E(NCS )=0.000 E(NOE )=84.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.876 E(kin)=67.160 temperature=2.469 | | Etotal =122.281 grad(E)=0.179 E(BOND)=63.906 E(ANGL)=43.983 | | E(DIHE)=17.598 E(IMPR)=8.745 E(VDW )=39.629 E(ELEC)=119.819 | | E(HARM)=0.000 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=5.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2797.412 E(kin)=13629.203 temperature=501.135 | | Etotal =-16426.615 grad(E)=36.005 E(BOND)=4489.707 E(ANGL)=3617.273 | | E(DIHE)=2736.073 E(IMPR)=330.756 E(VDW )=1203.332 E(ELEC)=-28909.617 | | E(HARM)=0.000 E(CDIH)=28.219 E(NCS )=0.000 E(NOE )=77.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=756.281 E(kin)=116.642 temperature=4.289 | | Etotal =767.172 grad(E)=0.644 E(BOND)=148.810 E(ANGL)=88.288 | | E(DIHE)=171.849 E(IMPR)=34.436 E(VDW )=189.786 E(ELEC)=587.495 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=12.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4083.859 E(kin)=13654.653 temperature=502.070 | | Etotal =-17738.512 grad(E)=35.160 E(BOND)=4346.740 E(ANGL)=3575.233 | | E(DIHE)=2615.510 E(IMPR)=348.968 E(VDW )=1219.001 E(ELEC)=-29940.206 | | E(HARM)=0.000 E(CDIH)=23.370 E(NCS )=0.000 E(NOE )=72.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4030.624 E(kin)=13626.212 temperature=501.025 | | Etotal =-17656.836 grad(E)=35.149 E(BOND)=4315.053 E(ANGL)=3551.878 | | E(DIHE)=2628.519 E(IMPR)=353.382 E(VDW )=1197.092 E(ELEC)=-29802.701 | | E(HARM)=0.000 E(CDIH)=23.147 E(NCS )=0.000 E(NOE )=76.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.423 E(kin)=67.282 temperature=2.474 | | Etotal =62.989 grad(E)=0.138 E(BOND)=68.968 E(ANGL)=38.310 | | E(DIHE)=13.430 E(IMPR)=6.291 E(VDW )=25.757 E(ELEC)=72.544 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2934.436 E(kin)=13628.871 temperature=501.122 | | Etotal =-16563.306 grad(E)=35.910 E(BOND)=4470.301 E(ANGL)=3610.006 | | E(DIHE)=2724.123 E(IMPR)=333.270 E(VDW )=1202.638 E(ELEC)=-29008.849 | | E(HARM)=0.000 E(CDIH)=27.655 E(NCS )=0.000 E(NOE )=77.549 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=811.768 E(kin)=112.239 temperature=4.127 | | Etotal =820.412 grad(E)=0.665 E(BOND)=152.398 E(ANGL)=86.684 | | E(DIHE)=165.570 E(IMPR)=33.302 E(VDW )=179.149 E(ELEC)=621.418 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=12.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4215.219 E(kin)=13661.805 temperature=502.333 | | Etotal =-17877.024 grad(E)=34.907 E(BOND)=4336.969 E(ANGL)=3555.671 | | E(DIHE)=2585.627 E(IMPR)=359.755 E(VDW )=1161.936 E(ELEC)=-29959.929 | | E(HARM)=0.000 E(CDIH)=14.541 E(NCS )=0.000 E(NOE )=68.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4148.222 E(kin)=13613.925 temperature=500.573 | | Etotal =-17762.147 grad(E)=35.141 E(BOND)=4309.698 E(ANGL)=3609.079 | | E(DIHE)=2599.090 E(IMPR)=354.401 E(VDW )=1183.334 E(ELEC)=-29917.635 | | E(HARM)=0.000 E(CDIH)=24.807 E(NCS )=0.000 E(NOE )=75.079 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.389 E(kin)=53.839 temperature=1.980 | | Etotal =62.830 grad(E)=0.184 E(BOND)=75.198 E(ANGL)=45.043 | | E(DIHE)=6.147 E(IMPR)=4.996 E(VDW )=21.576 E(ELEC)=64.906 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=10.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3055.814 E(kin)=13627.376 temperature=501.067 | | Etotal =-16683.190 grad(E)=35.833 E(BOND)=4454.241 E(ANGL)=3609.914 | | E(DIHE)=2711.620 E(IMPR)=335.383 E(VDW )=1200.708 E(ELEC)=-29099.728 | | E(HARM)=0.000 E(CDIH)=27.370 E(NCS )=0.000 E(NOE )=77.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=851.918 E(kin)=107.925 temperature=3.968 | | Etotal =857.620 grad(E)=0.675 E(BOND)=154.238 E(ANGL)=83.460 | | E(DIHE)=161.502 E(IMPR)=32.261 E(VDW )=170.191 E(ELEC)=649.843 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=11.905 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4486.434 E(kin)=13536.614 temperature=497.730 | | Etotal =-18023.048 grad(E)=34.856 E(BOND)=4336.067 E(ANGL)=3538.953 | | E(DIHE)=2581.761 E(IMPR)=345.241 E(VDW )=1118.979 E(ELEC)=-30039.406 | | E(HARM)=0.000 E(CDIH)=28.724 E(NCS )=0.000 E(NOE )=66.633 | | 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)=-4343.431 E(kin)=13629.064 temperature=501.129 | | Etotal =-17972.495 grad(E)=34.985 E(BOND)=4273.539 E(ANGL)=3604.274 | | E(DIHE)=2566.297 E(IMPR)=348.626 E(VDW )=1143.931 E(ELEC)=-29999.732 | | E(HARM)=0.000 E(CDIH)=21.654 E(NCS )=0.000 E(NOE )=68.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.530 E(kin)=43.625 temperature=1.604 | | Etotal =98.722 grad(E)=0.166 E(BOND)=46.752 E(ANGL)=45.841 | | E(DIHE)=10.879 E(IMPR)=11.926 E(VDW )=19.912 E(ELEC)=80.816 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3172.870 E(kin)=13627.530 temperature=501.073 | | Etotal =-16800.400 grad(E)=35.756 E(BOND)=4437.813 E(ANGL)=3609.401 | | E(DIHE)=2698.408 E(IMPR)=336.587 E(VDW )=1195.547 E(ELEC)=-29181.546 | | E(HARM)=0.000 E(CDIH)=26.851 E(NCS )=0.000 E(NOE )=76.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=893.048 E(kin)=103.741 temperature=3.814 | | Etotal =898.284 grad(E)=0.690 E(BOND)=156.602 E(ANGL)=80.784 | | E(DIHE)=159.586 E(IMPR)=31.203 E(VDW )=163.200 E(ELEC)=671.894 | | E(HARM)=0.000 E(CDIH)=6.289 E(NCS )=0.000 E(NOE )=11.782 | | 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 1009913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4494.481 E(kin)=13542.033 temperature=497.929 | | Etotal =-18036.514 grad(E)=34.993 E(BOND)=4354.413 E(ANGL)=3584.496 | | E(DIHE)=2571.127 E(IMPR)=343.856 E(VDW )=1082.773 E(ELEC)=-30070.930 | | E(HARM)=0.000 E(CDIH)=36.350 E(NCS )=0.000 E(NOE )=61.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4454.095 E(kin)=13599.830 temperature=500.054 | | Etotal =-18053.925 grad(E)=34.914 E(BOND)=4262.839 E(ANGL)=3594.831 | | E(DIHE)=2574.943 E(IMPR)=347.170 E(VDW )=1088.122 E(ELEC)=-30014.310 | | E(HARM)=0.000 E(CDIH)=28.984 E(NCS )=0.000 E(NOE )=63.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.935 E(kin)=46.817 temperature=1.721 | | Etotal =52.484 grad(E)=0.157 E(BOND)=58.916 E(ANGL)=45.693 | | E(DIHE)=10.062 E(IMPR)=5.063 E(VDW )=31.975 E(ELEC)=77.055 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=10.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3279.639 E(kin)=13625.221 temperature=500.988 | | Etotal =-16904.860 grad(E)=35.686 E(BOND)=4423.232 E(ANGL)=3608.187 | | E(DIHE)=2688.120 E(IMPR)=337.469 E(VDW )=1186.594 E(ELEC)=-29250.943 | | E(HARM)=0.000 E(CDIH)=27.028 E(NCS )=0.000 E(NOE )=75.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=925.489 E(kin)=100.531 temperature=3.696 | | Etotal =927.326 grad(E)=0.702 E(BOND)=158.456 E(ANGL)=78.565 | | E(DIHE)=156.583 E(IMPR)=30.053 E(VDW )=159.315 E(ELEC)=683.588 | | E(HARM)=0.000 E(CDIH)=6.315 E(NCS )=0.000 E(NOE )=12.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4459.013 E(kin)=13601.511 temperature=500.116 | | Etotal =-18060.524 grad(E)=34.973 E(BOND)=4217.006 E(ANGL)=3595.647 | | E(DIHE)=2564.224 E(IMPR)=341.868 E(VDW )=1150.128 E(ELEC)=-30028.412 | | E(HARM)=0.000 E(CDIH)=22.890 E(NCS )=0.000 E(NOE )=76.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4524.520 E(kin)=13595.080 temperature=499.880 | | Etotal =-18119.601 grad(E)=34.819 E(BOND)=4250.127 E(ANGL)=3589.097 | | E(DIHE)=2581.110 E(IMPR)=337.522 E(VDW )=1110.813 E(ELEC)=-30085.984 | | E(HARM)=0.000 E(CDIH)=32.119 E(NCS )=0.000 E(NOE )=65.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.179 E(kin)=48.269 temperature=1.775 | | Etotal =56.749 grad(E)=0.182 E(BOND)=62.406 E(ANGL)=50.043 | | E(DIHE)=9.641 E(IMPR)=7.270 E(VDW )=34.041 E(ELEC)=69.872 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=7.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3375.399 E(kin)=13622.903 temperature=500.903 | | Etotal =-16998.302 grad(E)=35.619 E(BOND)=4409.916 E(ANGL)=3606.718 | | E(DIHE)=2679.888 E(IMPR)=337.473 E(VDW )=1180.765 E(ELEC)=-29315.177 | | E(HARM)=0.000 E(CDIH)=27.420 E(NCS )=0.000 E(NOE )=74.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=949.073 E(kin)=97.841 temperature=3.598 | | Etotal =948.055 grad(E)=0.714 E(BOND)=160.013 E(ANGL)=76.916 | | E(DIHE)=153.142 E(IMPR)=28.944 E(VDW )=154.680 E(ELEC)=693.710 | | E(HARM)=0.000 E(CDIH)=6.433 E(NCS )=0.000 E(NOE )=12.201 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4603.156 E(kin)=13528.100 temperature=497.417 | | Etotal =-18131.256 grad(E)=34.807 E(BOND)=4282.684 E(ANGL)=3522.815 | | E(DIHE)=2565.476 E(IMPR)=336.661 E(VDW )=1021.229 E(ELEC)=-29951.662 | | E(HARM)=0.000 E(CDIH)=35.998 E(NCS )=0.000 E(NOE )=55.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4544.485 E(kin)=13614.262 temperature=500.585 | | Etotal =-18158.747 grad(E)=34.773 E(BOND)=4237.766 E(ANGL)=3572.236 | | E(DIHE)=2549.089 E(IMPR)=345.643 E(VDW )=1088.359 E(ELEC)=-30051.972 | | E(HARM)=0.000 E(CDIH)=32.069 E(NCS )=0.000 E(NOE )=68.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.560 E(kin)=51.243 temperature=1.884 | | Etotal =68.529 grad(E)=0.200 E(BOND)=52.476 E(ANGL)=54.844 | | E(DIHE)=9.220 E(IMPR)=5.688 E(VDW )=55.725 E(ELEC)=81.407 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3458.905 E(kin)=13622.286 temperature=500.880 | | Etotal =-17081.191 grad(E)=35.559 E(BOND)=4397.620 E(ANGL)=3604.255 | | E(DIHE)=2670.545 E(IMPR)=338.057 E(VDW )=1174.165 E(ELEC)=-29367.805 | | E(HARM)=0.000 E(CDIH)=27.752 E(NCS )=0.000 E(NOE )=74.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=962.947 E(kin)=95.297 temperature=3.504 | | Etotal =961.384 grad(E)=0.724 E(BOND)=161.052 E(ANGL)=76.074 | | E(DIHE)=151.388 E(IMPR)=28.012 E(VDW )=151.674 E(ELEC)=695.227 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=12.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1034864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4500.777 E(kin)=13536.316 temperature=497.719 | | Etotal =-18037.094 grad(E)=35.193 E(BOND)=4289.125 E(ANGL)=3598.120 | | E(DIHE)=2547.768 E(IMPR)=343.312 E(VDW )=1012.861 E(ELEC)=-29907.278 | | E(HARM)=0.000 E(CDIH)=23.361 E(NCS )=0.000 E(NOE )=55.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4523.009 E(kin)=13587.705 temperature=499.609 | | Etotal =-18110.714 grad(E)=34.772 E(BOND)=4235.808 E(ANGL)=3563.907 | | E(DIHE)=2565.534 E(IMPR)=339.187 E(VDW )=997.323 E(ELEC)=-29899.757 | | E(HARM)=0.000 E(CDIH)=27.211 E(NCS )=0.000 E(NOE )=60.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.126 E(kin)=60.018 temperature=2.207 | | Etotal =74.257 grad(E)=0.264 E(BOND)=51.719 E(ANGL)=59.645 | | E(DIHE)=17.136 E(IMPR)=5.936 E(VDW )=29.387 E(ELEC)=71.821 | | E(HARM)=0.000 E(CDIH)=7.068 E(NCS )=0.000 E(NOE )=5.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3529.846 E(kin)=13619.980 temperature=500.795 | | Etotal =-17149.826 grad(E)=35.506 E(BOND)=4386.832 E(ANGL)=3601.566 | | E(DIHE)=2663.545 E(IMPR)=338.132 E(VDW )=1162.375 E(ELEC)=-29403.269 | | E(HARM)=0.000 E(CDIH)=27.716 E(NCS )=0.000 E(NOE )=73.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=967.508 E(kin)=93.759 temperature=3.447 | | Etotal =963.826 grad(E)=0.730 E(BOND)=161.295 E(ANGL)=75.762 | | E(DIHE)=148.647 E(IMPR)=27.107 E(VDW )=153.215 E(ELEC)=684.886 | | E(HARM)=0.000 E(CDIH)=6.536 E(NCS )=0.000 E(NOE )=12.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4506.027 E(kin)=13453.328 temperature=494.668 | | Etotal =-17959.355 grad(E)=35.350 E(BOND)=4353.760 E(ANGL)=3698.564 | | E(DIHE)=2543.179 E(IMPR)=329.049 E(VDW )=1102.235 E(ELEC)=-30087.506 | | E(HARM)=0.000 E(CDIH)=26.535 E(NCS )=0.000 E(NOE )=74.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4491.116 E(kin)=13597.745 temperature=499.978 | | Etotal =-18088.861 grad(E)=34.828 E(BOND)=4245.569 E(ANGL)=3565.304 | | E(DIHE)=2538.804 E(IMPR)=337.531 E(VDW )=1064.939 E(ELEC)=-29931.325 | | E(HARM)=0.000 E(CDIH)=26.197 E(NCS )=0.000 E(NOE )=64.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.140 E(kin)=65.606 temperature=2.412 | | Etotal =72.917 grad(E)=0.301 E(BOND)=49.837 E(ANGL)=65.943 | | E(DIHE)=8.957 E(IMPR)=5.684 E(VDW )=27.568 E(ELEC)=83.736 | | E(HARM)=0.000 E(CDIH)=3.675 E(NCS )=0.000 E(NOE )=6.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3589.925 E(kin)=13618.590 temperature=500.744 | | Etotal =-17208.515 grad(E)=35.464 E(BOND)=4378.004 E(ANGL)=3599.299 | | E(DIHE)=2655.748 E(IMPR)=338.094 E(VDW )=1156.285 E(ELEC)=-29436.272 | | E(HARM)=0.000 E(CDIH)=27.621 E(NCS )=0.000 E(NOE )=72.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=965.281 E(kin)=92.408 temperature=3.398 | | Etotal =960.677 grad(E)=0.729 E(BOND)=160.358 E(ANGL)=75.697 | | E(DIHE)=147.077 E(IMPR)=26.285 E(VDW )=150.371 E(ELEC)=675.669 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=12.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4498.696 E(kin)=13663.554 temperature=502.398 | | Etotal =-18162.249 grad(E)=34.848 E(BOND)=4287.537 E(ANGL)=3546.022 | | E(DIHE)=2546.162 E(IMPR)=332.904 E(VDW )=902.098 E(ELEC)=-29871.334 | | E(HARM)=0.000 E(CDIH)=24.690 E(NCS )=0.000 E(NOE )=69.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4500.247 E(kin)=13600.475 temperature=500.078 | | Etotal =-18100.722 grad(E)=34.878 E(BOND)=4252.177 E(ANGL)=3603.889 | | E(DIHE)=2544.721 E(IMPR)=335.948 E(VDW )=1011.397 E(ELEC)=-29944.359 | | E(HARM)=0.000 E(CDIH)=28.306 E(NCS )=0.000 E(NOE )=67.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.504 E(kin)=62.909 temperature=2.313 | | Etotal =73.161 grad(E)=0.183 E(BOND)=54.438 E(ANGL)=48.954 | | E(DIHE)=5.605 E(IMPR)=4.946 E(VDW )=64.239 E(ELEC)=67.054 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=4.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3643.473 E(kin)=13617.525 temperature=500.705 | | Etotal =-17260.998 grad(E)=35.429 E(BOND)=4370.602 E(ANGL)=3599.569 | | E(DIHE)=2649.217 E(IMPR)=337.968 E(VDW )=1147.763 E(ELEC)=-29466.160 | | E(HARM)=0.000 E(CDIH)=27.661 E(NCS )=0.000 E(NOE )=72.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=960.707 E(kin)=91.038 temperature=3.347 | | Etotal =955.509 grad(E)=0.722 E(BOND)=158.911 E(ANGL)=74.398 | | E(DIHE)=145.064 E(IMPR)=25.533 E(VDW )=150.620 E(ELEC)=666.506 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=11.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4632.825 E(kin)=13534.269 temperature=497.644 | | Etotal =-18167.094 grad(E)=34.775 E(BOND)=4232.750 E(ANGL)=3627.290 | | E(DIHE)=2511.370 E(IMPR)=314.041 E(VDW )=1009.542 E(ELEC)=-29953.177 | | E(HARM)=0.000 E(CDIH)=21.932 E(NCS )=0.000 E(NOE )=69.157 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4531.382 E(kin)=13611.976 temperature=500.501 | | Etotal =-18143.357 grad(E)=34.816 E(BOND)=4239.218 E(ANGL)=3615.245 | | E(DIHE)=2518.114 E(IMPR)=321.964 E(VDW )=964.591 E(ELEC)=-29904.693 | | E(HARM)=0.000 E(CDIH)=29.606 E(NCS )=0.000 E(NOE )=72.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.243 E(kin)=42.928 temperature=1.578 | | Etotal =65.623 grad(E)=0.127 E(BOND)=52.989 E(ANGL)=49.040 | | E(DIHE)=8.941 E(IMPR)=10.053 E(VDW )=32.381 E(ELEC)=97.752 | | E(HARM)=0.000 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3692.802 E(kin)=13617.217 temperature=500.694 | | Etotal =-17310.018 grad(E)=35.395 E(BOND)=4363.303 E(ANGL)=3600.440 | | E(DIHE)=2641.934 E(IMPR)=337.079 E(VDW )=1137.586 E(ELEC)=-29490.523 | | E(HARM)=0.000 E(CDIH)=27.769 E(NCS )=0.000 E(NOE )=72.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=955.590 E(kin)=89.059 temperature=3.275 | | Etotal =950.455 grad(E)=0.716 E(BOND)=157.834 E(ANGL)=73.308 | | E(DIHE)=144.156 E(IMPR)=25.195 E(VDW )=152.462 E(ELEC)=655.875 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=11.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4543.292 E(kin)=13540.783 temperature=497.883 | | Etotal =-18084.075 grad(E)=34.792 E(BOND)=4193.313 E(ANGL)=3587.649 | | E(DIHE)=2548.704 E(IMPR)=334.257 E(VDW )=960.420 E(ELEC)=-29801.635 | | E(HARM)=0.000 E(CDIH)=30.842 E(NCS )=0.000 E(NOE )=62.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4538.523 E(kin)=13587.153 temperature=499.588 | | Etotal =-18125.676 grad(E)=34.819 E(BOND)=4227.425 E(ANGL)=3591.792 | | E(DIHE)=2548.422 E(IMPR)=335.637 E(VDW )=945.794 E(ELEC)=-29866.015 | | E(HARM)=0.000 E(CDIH)=25.919 E(NCS )=0.000 E(NOE )=65.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.363 E(kin)=55.405 temperature=2.037 | | Etotal =50.011 grad(E)=0.169 E(BOND)=39.868 E(ANGL)=54.459 | | E(DIHE)=14.807 E(IMPR)=7.561 E(VDW )=28.800 E(ELEC)=58.044 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3737.313 E(kin)=13615.634 temperature=500.636 | | Etotal =-17352.947 grad(E)=35.365 E(BOND)=4356.151 E(ANGL)=3599.985 | | E(DIHE)=2637.012 E(IMPR)=337.003 E(VDW )=1127.492 E(ELEC)=-29510.285 | | E(HARM)=0.000 E(CDIH)=27.672 E(NCS )=0.000 E(NOE )=72.022 | | 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 950 steps ----------------------- | E(kin)+E(total)=949.103 E(kin)=87.867 temperature=3.231 | | Etotal =942.934 grad(E)=0.710 E(BOND)=156.859 E(ANGL)=72.464 | | E(DIHE)=141.897 E(IMPR)=24.586 E(VDW )=154.593 E(ELEC)=644.002 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=11.554 | | 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 1061255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4591.056 E(kin)=13707.998 temperature=504.032 | | Etotal =-18299.054 grad(E)=34.650 E(BOND)=4174.146 E(ANGL)=3499.051 | | E(DIHE)=2498.162 E(IMPR)=344.579 E(VDW )=1022.746 E(ELEC)=-29927.232 | | E(HARM)=0.000 E(CDIH)=25.047 E(NCS )=0.000 E(NOE )=64.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4501.843 E(kin)=13608.180 temperature=500.362 | | Etotal =-18110.023 grad(E)=34.827 E(BOND)=4229.749 E(ANGL)=3575.526 | | E(DIHE)=2526.393 E(IMPR)=338.126 E(VDW )=948.579 E(ELEC)=-29819.842 | | E(HARM)=0.000 E(CDIH)=23.220 E(NCS )=0.000 E(NOE )=68.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.761 E(kin)=55.423 temperature=2.038 | | Etotal =75.053 grad(E)=0.163 E(BOND)=50.252 E(ANGL)=40.891 | | E(DIHE)=20.246 E(IMPR)=7.091 E(VDW )=37.091 E(ELEC)=86.201 | | E(HARM)=0.000 E(CDIH)=4.863 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3775.540 E(kin)=13615.262 temperature=500.622 | | Etotal =-17390.801 grad(E)=35.338 E(BOND)=4349.831 E(ANGL)=3598.762 | | E(DIHE)=2631.481 E(IMPR)=337.059 E(VDW )=1118.546 E(ELEC)=-29525.763 | | E(HARM)=0.000 E(CDIH)=27.449 E(NCS )=0.000 E(NOE )=71.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=940.004 E(kin)=86.550 temperature=3.182 | | Etotal =933.903 grad(E)=0.703 E(BOND)=155.755 E(ANGL)=71.418 | | E(DIHE)=140.462 E(IMPR)=24.017 E(VDW )=155.863 E(ELEC)=631.605 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=11.414 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1064418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4553.554 E(kin)=13700.389 temperature=503.752 | | Etotal =-18253.942 grad(E)=34.506 E(BOND)=4205.407 E(ANGL)=3547.119 | | E(DIHE)=2514.124 E(IMPR)=344.664 E(VDW )=895.658 E(ELEC)=-29849.996 | | E(HARM)=0.000 E(CDIH)=27.834 E(NCS )=0.000 E(NOE )=61.248 | | 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)=-4642.373 E(kin)=13592.651 temperature=499.791 | | Etotal =-18235.024 grad(E)=34.767 E(BOND)=4229.620 E(ANGL)=3568.503 | | E(DIHE)=2536.523 E(IMPR)=347.415 E(VDW )=958.075 E(ELEC)=-29970.758 | | E(HARM)=0.000 E(CDIH)=25.542 E(NCS )=0.000 E(NOE )=70.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.323 E(kin)=60.163 temperature=2.212 | | Etotal =78.437 grad(E)=0.233 E(BOND)=31.964 E(ANGL)=59.166 | | E(DIHE)=17.253 E(IMPR)=7.461 E(VDW )=46.746 E(ELEC)=80.879 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3816.817 E(kin)=13614.185 temperature=500.582 | | Etotal =-17431.002 grad(E)=35.311 E(BOND)=4344.107 E(ANGL)=3597.321 | | E(DIHE)=2626.959 E(IMPR)=337.552 E(VDW )=1110.905 E(ELEC)=-29546.953 | | E(HARM)=0.000 E(CDIH)=27.359 E(NCS )=0.000 E(NOE )=71.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=935.797 E(kin)=85.614 temperature=3.148 | | Etotal =929.117 grad(E)=0.698 E(BOND)=154.300 E(ANGL)=71.175 | | E(DIHE)=138.612 E(IMPR)=23.598 E(VDW )=156.232 E(ELEC)=623.876 | | E(HARM)=0.000 E(CDIH)=6.132 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 | ------------------------------------------------------------------------------- NBONDS: found 1066223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4673.742 E(kin)=13592.787 temperature=499.796 | | Etotal =-18266.529 grad(E)=34.706 E(BOND)=4241.802 E(ANGL)=3401.778 | | E(DIHE)=2545.476 E(IMPR)=329.226 E(VDW )=868.226 E(ELEC)=-29755.908 | | E(HARM)=0.000 E(CDIH)=27.664 E(NCS )=0.000 E(NOE )=75.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4670.252 E(kin)=13611.080 temperature=500.468 | | Etotal =-18281.332 grad(E)=34.754 E(BOND)=4227.950 E(ANGL)=3546.000 | | E(DIHE)=2534.751 E(IMPR)=342.502 E(VDW )=846.995 E(ELEC)=-29867.374 | | E(HARM)=0.000 E(CDIH)=24.661 E(NCS )=0.000 E(NOE )=63.182 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.633 E(kin)=65.120 temperature=2.394 | | Etotal =66.342 grad(E)=0.302 E(BOND)=47.537 E(ANGL)=62.880 | | E(DIHE)=9.610 E(IMPR)=5.468 E(VDW )=28.445 E(ELEC)=56.673 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=8.698 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3855.610 E(kin)=13614.044 temperature=500.577 | | Etotal =-17469.654 grad(E)=35.286 E(BOND)=4338.827 E(ANGL)=3594.988 | | E(DIHE)=2622.768 E(IMPR)=337.777 E(VDW )=1098.909 E(ELEC)=-29561.518 | | E(HARM)=0.000 E(CDIH)=27.236 E(NCS )=0.000 E(NOE )=71.359 | | 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 1100 steps ----------------------- | E(kin)+E(total)=931.444 E(kin)=84.792 temperature=3.118 | | Etotal =924.982 grad(E)=0.695 E(BOND)=153.017 E(ANGL)=71.621 | | E(DIHE)=136.796 E(IMPR)=23.108 E(VDW )=162.350 E(ELEC)=613.294 | | E(HARM)=0.000 E(CDIH)=6.100 E(NCS )=0.000 E(NOE )=11.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1068005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4674.955 E(kin)=13427.399 temperature=493.714 | | Etotal =-18102.354 grad(E)=34.945 E(BOND)=4227.364 E(ANGL)=3627.305 | | E(DIHE)=2538.800 E(IMPR)=348.871 E(VDW )=892.775 E(ELEC)=-29812.255 | | E(HARM)=0.000 E(CDIH)=18.082 E(NCS )=0.000 E(NOE )=56.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4702.586 E(kin)=13595.065 temperature=499.879 | | Etotal =-18297.651 grad(E)=34.777 E(BOND)=4226.546 E(ANGL)=3509.530 | | E(DIHE)=2520.808 E(IMPR)=344.570 E(VDW )=896.853 E(ELEC)=-29892.191 | | E(HARM)=0.000 E(CDIH)=22.798 E(NCS )=0.000 E(NOE )=73.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.631 E(kin)=70.250 temperature=2.583 | | Etotal =77.007 grad(E)=0.312 E(BOND)=44.616 E(ANGL)=67.929 | | E(DIHE)=14.794 E(IMPR)=8.005 E(VDW )=24.652 E(ELEC)=57.828 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=8.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3892.435 E(kin)=13613.219 temperature=500.547 | | Etotal =-17505.654 grad(E)=35.263 E(BOND)=4333.945 E(ANGL)=3591.273 | | E(DIHE)=2618.335 E(IMPR)=338.073 E(VDW )=1090.124 E(ELEC)=-29575.895 | | E(HARM)=0.000 E(CDIH)=27.043 E(NCS )=0.000 E(NOE )=71.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=927.214 E(kin)=84.301 temperature=3.100 | | Etotal =920.414 grad(E)=0.691 E(BOND)=151.681 E(ANGL)=73.559 | | E(DIHE)=135.430 E(IMPR)=22.704 E(VDW )=164.122 E(ELEC)=603.713 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=11.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1069224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4680.905 E(kin)=13507.602 temperature=496.663 | | Etotal =-18188.507 grad(E)=35.022 E(BOND)=4258.884 E(ANGL)=3634.687 | | E(DIHE)=2527.241 E(IMPR)=340.583 E(VDW )=839.892 E(ELEC)=-29878.888 | | E(HARM)=0.000 E(CDIH)=14.734 E(NCS )=0.000 E(NOE )=74.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4711.132 E(kin)=13602.538 temperature=500.154 | | Etotal =-18313.670 grad(E)=34.733 E(BOND)=4214.225 E(ANGL)=3574.955 | | E(DIHE)=2537.552 E(IMPR)=337.972 E(VDW )=830.699 E(ELEC)=-29892.269 | | E(HARM)=0.000 E(CDIH)=22.147 E(NCS )=0.000 E(NOE )=61.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.868 E(kin)=73.123 temperature=2.689 | | Etotal =94.696 grad(E)=0.262 E(BOND)=39.116 E(ANGL)=53.338 | | E(DIHE)=10.034 E(IMPR)=10.141 E(VDW )=25.941 E(ELEC)=65.039 | | E(HARM)=0.000 E(CDIH)=5.751 E(NCS )=0.000 E(NOE )=7.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3926.547 E(kin)=13612.774 temperature=500.530 | | Etotal =-17539.321 grad(E)=35.241 E(BOND)=4328.957 E(ANGL)=3590.593 | | E(DIHE)=2614.969 E(IMPR)=338.068 E(VDW )=1079.315 E(ELEC)=-29589.077 | | E(HARM)=0.000 E(CDIH)=26.839 E(NCS )=0.000 E(NOE )=71.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=922.427 E(kin)=83.892 temperature=3.085 | | Etotal =915.591 grad(E)=0.687 E(BOND)=150.614 E(ANGL)=72.902 | | E(DIHE)=133.573 E(IMPR)=22.322 E(VDW )=168.905 E(ELEC)=594.521 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=11.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4711.493 E(kin)=13585.146 temperature=499.515 | | Etotal =-18296.639 grad(E)=34.990 E(BOND)=4199.040 E(ANGL)=3636.051 | | E(DIHE)=2507.551 E(IMPR)=338.071 E(VDW )=972.119 E(ELEC)=-30043.829 | | E(HARM)=0.000 E(CDIH)=23.932 E(NCS )=0.000 E(NOE )=70.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4708.283 E(kin)=13604.481 temperature=500.226 | | Etotal =-18312.764 grad(E)=34.727 E(BOND)=4218.660 E(ANGL)=3576.746 | | E(DIHE)=2514.779 E(IMPR)=333.826 E(VDW )=891.412 E(ELEC)=-29947.729 | | E(HARM)=0.000 E(CDIH)=23.548 E(NCS )=0.000 E(NOE )=75.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.071 E(kin)=61.726 temperature=2.270 | | Etotal =67.798 grad(E)=0.323 E(BOND)=46.101 E(ANGL)=50.306 | | E(DIHE)=11.426 E(IMPR)=12.893 E(VDW )=64.086 E(ELEC)=49.316 | | E(HARM)=0.000 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3957.817 E(kin)=13612.442 temperature=500.518 | | Etotal =-17570.259 grad(E)=35.221 E(BOND)=4324.545 E(ANGL)=3590.039 | | E(DIHE)=2610.961 E(IMPR)=337.899 E(VDW )=1071.798 E(ELEC)=-29603.423 | | E(HARM)=0.000 E(CDIH)=26.707 E(NCS )=0.000 E(NOE )=71.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=916.693 E(kin)=83.135 temperature=3.057 | | Etotal =909.907 grad(E)=0.683 E(BOND)=149.430 E(ANGL)=72.185 | | E(DIHE)=132.359 E(IMPR)=22.038 E(VDW )=170.023 E(ELEC)=586.817 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=11.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4660.963 E(kin)=13504.779 temperature=496.560 | | Etotal =-18165.742 grad(E)=35.275 E(BOND)=4258.669 E(ANGL)=3618.027 | | E(DIHE)=2516.925 E(IMPR)=340.718 E(VDW )=798.707 E(ELEC)=-29804.016 | | E(HARM)=0.000 E(CDIH)=30.338 E(NCS )=0.000 E(NOE )=74.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4783.269 E(kin)=13591.676 temperature=499.755 | | Etotal =-18374.945 grad(E)=34.707 E(BOND)=4202.985 E(ANGL)=3549.985 | | E(DIHE)=2537.787 E(IMPR)=336.371 E(VDW )=825.432 E(ELEC)=-29916.472 | | E(HARM)=0.000 E(CDIH)=21.630 E(NCS )=0.000 E(NOE )=67.337 | | 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)=72.374 E(kin)=77.904 temperature=2.864 | | Etotal =109.126 grad(E)=0.291 E(BOND)=35.212 E(ANGL)=47.490 | | E(DIHE)=15.413 E(IMPR)=6.528 E(VDW )=44.658 E(ELEC)=78.996 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=7.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3989.565 E(kin)=13611.643 temperature=500.489 | | Etotal =-17601.208 grad(E)=35.201 E(BOND)=4319.870 E(ANGL)=3588.498 | | E(DIHE)=2608.147 E(IMPR)=337.840 E(VDW )=1062.323 E(ELEC)=-29615.464 | | E(HARM)=0.000 E(CDIH)=26.512 E(NCS )=0.000 E(NOE )=71.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=912.911 E(kin)=83.036 temperature=3.053 | | Etotal =905.810 grad(E)=0.680 E(BOND)=148.542 E(ANGL)=71.807 | | E(DIHE)=130.584 E(IMPR)=21.650 E(VDW )=173.544 E(ELEC)=578.769 | | E(HARM)=0.000 E(CDIH)=6.214 E(NCS )=0.000 E(NOE )=11.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071488 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4662.485 E(kin)=13633.499 temperature=501.292 | | Etotal =-18295.984 grad(E)=34.704 E(BOND)=4136.349 E(ANGL)=3636.184 | | E(DIHE)=2504.297 E(IMPR)=377.392 E(VDW )=894.213 E(ELEC)=-29934.590 | | E(HARM)=0.000 E(CDIH)=22.044 E(NCS )=0.000 E(NOE )=68.127 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4638.601 E(kin)=13598.797 temperature=500.017 | | Etotal =-18237.399 grad(E)=34.831 E(BOND)=4226.141 E(ANGL)=3595.276 | | E(DIHE)=2533.306 E(IMPR)=365.336 E(VDW )=811.532 E(ELEC)=-29859.722 | | E(HARM)=0.000 E(CDIH)=26.188 E(NCS )=0.000 E(NOE )=64.544 | | 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)=23.359 E(kin)=57.034 temperature=2.097 | | Etotal =59.245 grad(E)=0.203 E(BOND)=41.315 E(ANGL)=46.757 | | E(DIHE)=20.726 E(IMPR)=9.336 E(VDW )=34.225 E(ELEC)=56.409 | | E(HARM)=0.000 E(CDIH)=5.570 E(NCS )=0.000 E(NOE )=6.742 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-4013.603 E(kin)=13611.167 temperature=500.471 | | Etotal =-17624.771 grad(E)=35.187 E(BOND)=4316.398 E(ANGL)=3588.749 | | E(DIHE)=2605.375 E(IMPR)=338.858 E(VDW )=1053.034 E(ELEC)=-29624.510 | | E(HARM)=0.000 E(CDIH)=26.500 E(NCS )=0.000 E(NOE )=70.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=904.203 E(kin)=82.255 temperature=3.024 | | Etotal =897.033 grad(E)=0.672 E(BOND)=147.051 E(ANGL)=71.049 | | E(DIHE)=128.982 E(IMPR)=21.945 E(VDW )=176.886 E(ELEC)=569.924 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=10.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1071773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4585.611 E(kin)=13665.414 temperature=502.466 | | Etotal =-18251.025 grad(E)=34.595 E(BOND)=4199.223 E(ANGL)=3527.959 | | E(DIHE)=2539.654 E(IMPR)=337.231 E(VDW )=937.493 E(ELEC)=-29877.037 | | E(HARM)=0.000 E(CDIH)=20.442 E(NCS )=0.000 E(NOE )=64.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4669.923 E(kin)=13589.427 temperature=499.672 | | Etotal =-18259.351 grad(E)=34.785 E(BOND)=4221.231 E(ANGL)=3567.295 | | E(DIHE)=2517.065 E(IMPR)=348.136 E(VDW )=846.404 E(ELEC)=-29852.980 | | E(HARM)=0.000 E(CDIH)=22.010 E(NCS )=0.000 E(NOE )=71.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.201 E(kin)=73.559 temperature=2.705 | | Etotal =92.368 grad(E)=0.160 E(BOND)=43.037 E(ANGL)=48.519 | | E(DIHE)=13.621 E(IMPR)=14.407 E(VDW )=60.115 E(ELEC)=40.975 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4037.043 E(kin)=13610.391 temperature=500.443 | | Etotal =-17647.434 grad(E)=35.173 E(BOND)=4312.999 E(ANGL)=3587.983 | | E(DIHE)=2602.221 E(IMPR)=339.190 E(VDW )=1045.655 E(ELEC)=-29632.670 | | E(HARM)=0.000 E(CDIH)=26.340 E(NCS )=0.000 E(NOE )=70.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=896.297 E(kin)=82.060 temperature=3.017 | | Etotal =888.877 grad(E)=0.665 E(BOND)=145.705 E(ANGL)=70.481 | | E(DIHE)=127.739 E(IMPR)=21.789 E(VDW )=178.243 E(ELEC)=561.311 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=10.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4639.552 E(kin)=13685.602 temperature=503.208 | | Etotal =-18325.155 grad(E)=34.532 E(BOND)=4281.486 E(ANGL)=3459.471 | | E(DIHE)=2523.648 E(IMPR)=335.899 E(VDW )=839.067 E(ELEC)=-29849.167 | | E(HARM)=0.000 E(CDIH)=18.377 E(NCS )=0.000 E(NOE )=66.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4646.083 E(kin)=13605.806 temperature=500.274 | | Etotal =-18251.889 grad(E)=34.812 E(BOND)=4231.399 E(ANGL)=3597.980 | | E(DIHE)=2528.436 E(IMPR)=342.420 E(VDW )=855.269 E(ELEC)=-29890.211 | | E(HARM)=0.000 E(CDIH)=22.130 E(NCS )=0.000 E(NOE )=60.687 | | 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)=47.004 E(kin)=58.206 temperature=2.140 | | Etotal =70.125 grad(E)=0.230 E(BOND)=44.043 E(ANGL)=54.825 | | E(DIHE)=5.061 E(IMPR)=6.098 E(VDW )=28.679 E(ELEC)=42.897 | | E(HARM)=0.000 E(CDIH)=7.254 E(NCS )=0.000 E(NOE )=7.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4058.045 E(kin)=13610.233 temperature=500.437 | | Etotal =-17668.278 grad(E)=35.161 E(BOND)=4310.186 E(ANGL)=3588.328 | | E(DIHE)=2599.677 E(IMPR)=339.301 E(VDW )=1039.090 E(ELEC)=-29641.551 | | E(HARM)=0.000 E(CDIH)=26.195 E(NCS )=0.000 E(NOE )=70.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=887.734 E(kin)=81.358 temperature=2.991 | | Etotal =880.450 grad(E)=0.658 E(BOND)=144.175 E(ANGL)=70.023 | | E(DIHE)=126.241 E(IMPR)=21.448 E(VDW )=178.634 E(ELEC)=553.604 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=10.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4781.405 E(kin)=13582.368 temperature=499.412 | | Etotal =-18363.773 grad(E)=34.874 E(BOND)=4280.965 E(ANGL)=3495.948 | | E(DIHE)=2527.121 E(IMPR)=329.365 E(VDW )=865.363 E(ELEC)=-29965.858 | | E(HARM)=0.000 E(CDIH)=29.433 E(NCS )=0.000 E(NOE )=73.889 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4750.196 E(kin)=13614.668 temperature=500.600 | | Etotal =-18364.864 grad(E)=34.761 E(BOND)=4227.192 E(ANGL)=3582.124 | | E(DIHE)=2515.821 E(IMPR)=337.228 E(VDW )=839.769 E(ELEC)=-29954.943 | | E(HARM)=0.000 E(CDIH)=19.168 E(NCS )=0.000 E(NOE )=68.778 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.035 E(kin)=67.151 temperature=2.469 | | Etotal =73.427 grad(E)=0.245 E(BOND)=48.819 E(ANGL)=59.321 | | E(DIHE)=13.440 E(IMPR)=6.163 E(VDW )=28.811 E(ELEC)=39.241 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=13.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4081.116 E(kin)=13610.381 temperature=500.442 | | Etotal =-17691.497 grad(E)=35.147 E(BOND)=4307.419 E(ANGL)=3588.121 | | E(DIHE)=2596.882 E(IMPR)=339.232 E(VDW )=1032.446 E(ELEC)=-29651.997 | | E(HARM)=0.000 E(CDIH)=25.960 E(NCS )=0.000 E(NOE )=70.440 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=881.663 E(kin)=80.929 temperature=2.976 | | Etotal =874.738 grad(E)=0.652 E(BOND)=142.811 E(ANGL)=69.702 | | E(DIHE)=125.053 E(IMPR)=21.120 E(VDW )=179.317 E(ELEC)=547.246 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4605.663 E(kin)=13603.506 temperature=500.190 | | Etotal =-18209.169 grad(E)=34.888 E(BOND)=4242.142 E(ANGL)=3617.796 | | E(DIHE)=2524.350 E(IMPR)=344.008 E(VDW )=852.778 E(ELEC)=-29897.118 | | E(HARM)=0.000 E(CDIH)=33.541 E(NCS )=0.000 E(NOE )=73.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4646.531 E(kin)=13577.587 temperature=499.237 | | Etotal =-18224.118 grad(E)=34.816 E(BOND)=4238.161 E(ANGL)=3607.100 | | E(DIHE)=2536.254 E(IMPR)=339.627 E(VDW )=923.165 E(ELEC)=-29955.273 | | E(HARM)=0.000 E(CDIH)=22.517 E(NCS )=0.000 E(NOE )=64.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.859 E(kin)=58.332 temperature=2.145 | | Etotal =75.642 grad(E)=0.133 E(BOND)=36.496 E(ANGL)=43.657 | | E(DIHE)=17.229 E(IMPR)=6.843 E(VDW )=35.772 E(ELEC)=39.201 | | E(HARM)=0.000 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4099.356 E(kin)=13609.323 temperature=500.404 | | Etotal =-17708.678 grad(E)=35.137 E(BOND)=4305.185 E(ANGL)=3588.733 | | E(DIHE)=2594.926 E(IMPR)=339.245 E(VDW )=1028.920 E(ELEC)=-29661.780 | | E(HARM)=0.000 E(CDIH)=25.849 E(NCS )=0.000 E(NOE )=70.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=873.156 E(kin)=80.508 temperature=2.960 | | Etotal =865.751 grad(E)=0.645 E(BOND)=141.173 E(ANGL)=69.097 | | E(DIHE)=123.524 E(IMPR)=20.813 E(VDW )=177.570 E(ELEC)=541.053 | | E(HARM)=0.000 E(CDIH)=6.452 E(NCS )=0.000 E(NOE )=10.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4695.262 E(kin)=13692.471 temperature=503.461 | | Etotal =-18387.734 grad(E)=34.596 E(BOND)=4212.560 E(ANGL)=3529.410 | | E(DIHE)=2523.700 E(IMPR)=349.226 E(VDW )=758.818 E(ELEC)=-29890.372 | | E(HARM)=0.000 E(CDIH)=21.753 E(NCS )=0.000 E(NOE )=107.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4661.855 E(kin)=13610.948 temperature=500.463 | | Etotal =-18272.803 grad(E)=34.755 E(BOND)=4228.631 E(ANGL)=3592.272 | | E(DIHE)=2523.551 E(IMPR)=349.993 E(VDW )=795.658 E(ELEC)=-29863.062 | | E(HARM)=0.000 E(CDIH)=21.915 E(NCS )=0.000 E(NOE )=78.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.395 E(kin)=54.254 temperature=1.995 | | Etotal =57.077 grad(E)=0.197 E(BOND)=51.707 E(ANGL)=29.660 | | E(DIHE)=8.712 E(IMPR)=9.670 E(VDW )=39.475 E(ELEC)=28.791 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=12.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4116.934 E(kin)=13609.374 temperature=500.405 | | Etotal =-17726.307 grad(E)=35.125 E(BOND)=4302.793 E(ANGL)=3588.844 | | E(DIHE)=2592.695 E(IMPR)=339.581 E(VDW )=1021.631 E(ELEC)=-29668.070 | | E(HARM)=0.000 E(CDIH)=25.726 E(NCS )=0.000 E(NOE )=70.493 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=864.971 E(kin)=79.819 temperature=2.935 | | Etotal =857.810 grad(E)=0.639 E(BOND)=139.885 E(ANGL)=68.213 | | E(DIHE)=122.221 E(IMPR)=20.642 E(VDW )=179.560 E(ELEC)=533.706 | | E(HARM)=0.000 E(CDIH)=6.456 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 | ------------------------------------------------------------------------------- NBONDS: found 1071506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4702.975 E(kin)=13542.542 temperature=497.948 | | Etotal =-18245.517 grad(E)=34.593 E(BOND)=4289.956 E(ANGL)=3523.759 | | E(DIHE)=2535.847 E(IMPR)=347.791 E(VDW )=843.696 E(ELEC)=-29870.378 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=71.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4694.366 E(kin)=13595.028 temperature=499.878 | | Etotal =-18289.393 grad(E)=34.758 E(BOND)=4217.909 E(ANGL)=3543.346 | | E(DIHE)=2527.753 E(IMPR)=340.068 E(VDW )=769.105 E(ELEC)=-29785.821 | | E(HARM)=0.000 E(CDIH)=21.702 E(NCS )=0.000 E(NOE )=76.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.952 E(kin)=57.584 temperature=2.117 | | Etotal =59.279 grad(E)=0.197 E(BOND)=51.079 E(ANGL)=39.077 | | E(DIHE)=5.985 E(IMPR)=8.014 E(VDW )=28.284 E(ELEC)=64.938 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=13.808 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4134.432 E(kin)=13608.939 temperature=500.389 | | Etotal =-17743.371 grad(E)=35.114 E(BOND)=4300.220 E(ANGL)=3587.465 | | E(DIHE)=2590.727 E(IMPR)=339.595 E(VDW )=1013.979 E(ELEC)=-29671.638 | | E(HARM)=0.000 E(CDIH)=25.604 E(NCS )=0.000 E(NOE )=70.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=857.506 E(kin)=79.275 temperature=2.915 | | Etotal =850.273 grad(E)=0.633 E(BOND)=138.801 E(ANGL)=67.964 | | E(DIHE)=120.873 E(IMPR)=20.375 E(VDW )=182.107 E(ELEC)=526.067 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=11.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4666.947 E(kin)=13550.233 temperature=498.231 | | Etotal =-18217.180 grad(E)=34.797 E(BOND)=4204.171 E(ANGL)=3717.536 | | E(DIHE)=2494.091 E(IMPR)=333.364 E(VDW )=842.218 E(ELEC)=-29907.112 | | E(HARM)=0.000 E(CDIH)=28.876 E(NCS )=0.000 E(NOE )=69.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4671.341 E(kin)=13595.267 temperature=499.887 | | Etotal =-18266.609 grad(E)=34.768 E(BOND)=4226.189 E(ANGL)=3606.953 | | E(DIHE)=2535.024 E(IMPR)=335.153 E(VDW )=785.718 E(ELEC)=-29855.618 | | E(HARM)=0.000 E(CDIH)=25.009 E(NCS )=0.000 E(NOE )=74.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.392 E(kin)=66.370 temperature=2.440 | | Etotal =67.094 grad(E)=0.144 E(BOND)=49.861 E(ANGL)=51.906 | | E(DIHE)=20.002 E(IMPR)=10.065 E(VDW )=45.482 E(ELEC)=53.783 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=6.709 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-4150.223 E(kin)=13608.537 temperature=500.375 | | Etotal =-17758.760 grad(E)=35.103 E(BOND)=4298.043 E(ANGL)=3588.038 | | E(DIHE)=2589.089 E(IMPR)=339.465 E(VDW )=1007.265 E(ELEC)=-29677.050 | | E(HARM)=0.000 E(CDIH)=25.587 E(NCS )=0.000 E(NOE )=70.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=849.677 E(kin)=78.959 temperature=2.903 | | Etotal =842.406 grad(E)=0.627 E(BOND)=137.581 E(ANGL)=67.627 | | E(DIHE)=119.502 E(IMPR)=20.161 E(VDW )=183.673 E(ELEC)=519.286 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=11.151 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1071670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4715.998 E(kin)=13596.624 temperature=499.937 | | Etotal =-18312.622 grad(E)=34.853 E(BOND)=4236.248 E(ANGL)=3629.162 | | E(DIHE)=2524.157 E(IMPR)=366.684 E(VDW )=758.652 E(ELEC)=-29910.024 | | E(HARM)=0.000 E(CDIH)=20.073 E(NCS )=0.000 E(NOE )=62.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4655.872 E(kin)=13606.276 temperature=500.291 | | Etotal =-18262.148 grad(E)=34.784 E(BOND)=4234.126 E(ANGL)=3613.323 | | E(DIHE)=2511.518 E(IMPR)=340.640 E(VDW )=779.548 E(ELEC)=-29835.125 | | E(HARM)=0.000 E(CDIH)=26.242 E(NCS )=0.000 E(NOE )=67.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.143 E(kin)=50.272 temperature=1.848 | | Etotal =62.014 grad(E)=0.138 E(BOND)=42.435 E(ANGL)=42.933 | | E(DIHE)=15.532 E(IMPR)=10.780 E(VDW )=44.932 E(ELEC)=47.122 | | E(HARM)=0.000 E(CDIH)=6.279 E(NCS )=0.000 E(NOE )=9.649 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4164.670 E(kin)=13608.472 temperature=500.372 | | Etotal =-17773.142 grad(E)=35.094 E(BOND)=4296.217 E(ANGL)=3588.761 | | E(DIHE)=2586.873 E(IMPR)=339.498 E(VDW )=1000.759 E(ELEC)=-29681.566 | | E(HARM)=0.000 E(CDIH)=25.606 E(NCS )=0.000 E(NOE )=70.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=841.698 E(kin)=78.287 temperature=2.879 | | Etotal =834.575 grad(E)=0.621 E(BOND)=136.208 E(ANGL)=67.180 | | E(DIHE)=118.519 E(IMPR)=19.955 E(VDW )=185.118 E(ELEC)=512.553 | | E(HARM)=0.000 E(CDIH)=6.468 E(NCS )=0.000 E(NOE )=11.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4600.095 E(kin)=13509.852 temperature=496.746 | | Etotal =-18109.947 grad(E)=35.129 E(BOND)=4347.755 E(ANGL)=3603.999 | | E(DIHE)=2507.117 E(IMPR)=320.194 E(VDW )=816.569 E(ELEC)=-29799.717 | | E(HARM)=0.000 E(CDIH)=13.468 E(NCS )=0.000 E(NOE )=80.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4748.319 E(kin)=13583.570 temperature=499.457 | | Etotal =-18331.889 grad(E)=34.764 E(BOND)=4225.020 E(ANGL)=3566.793 | | E(DIHE)=2514.355 E(IMPR)=349.573 E(VDW )=785.335 E(ELEC)=-29867.087 | | E(HARM)=0.000 E(CDIH)=23.464 E(NCS )=0.000 E(NOE )=70.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.978 E(kin)=73.436 temperature=2.700 | | Etotal =101.815 grad(E)=0.265 E(BOND)=45.540 E(ANGL)=62.063 | | E(DIHE)=10.849 E(IMPR)=15.909 E(VDW )=65.672 E(ELEC)=54.359 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=8.201 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-4180.883 E(kin)=13607.780 temperature=500.347 | | Etotal =-17788.663 grad(E)=35.085 E(BOND)=4294.239 E(ANGL)=3588.151 | | E(DIHE)=2584.858 E(IMPR)=339.778 E(VDW )=994.775 E(ELEC)=-29686.719 | | E(HARM)=0.000 E(CDIH)=25.546 E(NCS )=0.000 E(NOE )=70.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=835.496 E(kin)=78.263 temperature=2.878 | | Etotal =828.183 grad(E)=0.616 E(BOND)=135.025 E(ANGL)=67.140 | | E(DIHE)=117.481 E(IMPR)=19.923 E(VDW )=186.252 E(ELEC)=506.384 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=11.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1074146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4611.023 E(kin)=13640.745 temperature=501.559 | | Etotal =-18251.768 grad(E)=34.666 E(BOND)=4216.317 E(ANGL)=3493.647 | | E(DIHE)=2532.461 E(IMPR)=324.513 E(VDW )=792.837 E(ELEC)=-29736.833 | | E(HARM)=0.000 E(CDIH)=29.062 E(NCS )=0.000 E(NOE )=96.228 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4698.557 E(kin)=13601.433 temperature=500.113 | | Etotal =-18299.990 grad(E)=34.787 E(BOND)=4231.192 E(ANGL)=3563.296 | | E(DIHE)=2511.902 E(IMPR)=337.599 E(VDW )=834.460 E(ELEC)=-29878.941 | | E(HARM)=0.000 E(CDIH)=21.596 E(NCS )=0.000 E(NOE )=78.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.110 E(kin)=81.375 temperature=2.992 | | Etotal =97.959 grad(E)=0.334 E(BOND)=58.489 E(ANGL)=46.534 | | E(DIHE)=8.047 E(IMPR)=8.225 E(VDW )=16.275 E(ELEC)=86.637 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=8.761 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-4194.874 E(kin)=13607.609 temperature=500.341 | | Etotal =-17802.483 grad(E)=35.077 E(BOND)=4292.535 E(ANGL)=3587.479 | | E(DIHE)=2582.887 E(IMPR)=339.719 E(VDW )=990.442 E(ELEC)=-29691.915 | | E(HARM)=0.000 E(CDIH)=25.439 E(NCS )=0.000 E(NOE )=70.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=828.455 E(kin)=78.355 temperature=2.881 | | Etotal =821.270 grad(E)=0.612 E(BOND)=133.925 E(ANGL)=66.788 | | E(DIHE)=116.493 E(IMPR)=19.701 E(VDW )=185.568 E(ELEC)=500.668 | | E(HARM)=0.000 E(CDIH)=6.406 E(NCS )=0.000 E(NOE )=11.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1075119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4651.653 E(kin)=13650.187 temperature=501.906 | | Etotal =-18301.840 grad(E)=34.776 E(BOND)=4233.995 E(ANGL)=3534.602 | | E(DIHE)=2509.344 E(IMPR)=327.692 E(VDW )=874.814 E(ELEC)=-29879.644 | | E(HARM)=0.000 E(CDIH)=19.514 E(NCS )=0.000 E(NOE )=77.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4629.790 E(kin)=13603.562 temperature=500.192 | | Etotal =-18233.352 grad(E)=34.856 E(BOND)=4243.579 E(ANGL)=3590.350 | | E(DIHE)=2529.451 E(IMPR)=335.756 E(VDW )=798.099 E(ELEC)=-29825.643 | | E(HARM)=0.000 E(CDIH)=24.289 E(NCS )=0.000 E(NOE )=70.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.294 E(kin)=48.595 temperature=1.787 | | Etotal =59.210 grad(E)=0.205 E(BOND)=51.077 E(ANGL)=41.506 | | E(DIHE)=8.111 E(IMPR)=11.067 E(VDW )=24.543 E(ELEC)=59.363 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4206.319 E(kin)=13607.502 temperature=500.337 | | Etotal =-17813.821 grad(E)=35.071 E(BOND)=4291.247 E(ANGL)=3587.554 | | E(DIHE)=2581.480 E(IMPR)=339.615 E(VDW )=985.380 E(ELEC)=-29695.434 | | E(HARM)=0.000 E(CDIH)=25.409 E(NCS )=0.000 E(NOE )=70.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=820.459 E(kin)=77.721 temperature=2.858 | | Etotal =813.378 grad(E)=0.606 E(BOND)=132.643 E(ANGL)=66.248 | | E(DIHE)=115.275 E(IMPR)=19.533 E(VDW )=185.723 E(ELEC)=494.594 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=11.004 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4754.830 E(kin)=13652.395 temperature=501.987 | | Etotal =-18407.225 grad(E)=34.292 E(BOND)=4086.254 E(ANGL)=3502.551 | | E(DIHE)=2539.273 E(IMPR)=348.491 E(VDW )=693.970 E(ELEC)=-29661.495 | | E(HARM)=0.000 E(CDIH)=20.445 E(NCS )=0.000 E(NOE )=63.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4736.991 E(kin)=13609.040 temperature=500.393 | | Etotal =-18346.031 grad(E)=34.797 E(BOND)=4224.468 E(ANGL)=3575.525 | | E(DIHE)=2517.718 E(IMPR)=332.565 E(VDW )=780.910 E(ELEC)=-29872.110 | | E(HARM)=0.000 E(CDIH)=22.744 E(NCS )=0.000 E(NOE )=72.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.553 E(kin)=59.304 temperature=2.181 | | Etotal =65.242 grad(E)=0.277 E(BOND)=59.406 E(ANGL)=53.197 | | E(DIHE)=10.751 E(IMPR)=5.303 E(VDW )=54.046 E(ELEC)=74.623 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4219.926 E(kin)=13607.542 temperature=500.338 | | Etotal =-17827.468 grad(E)=35.064 E(BOND)=4289.535 E(ANGL)=3587.246 | | E(DIHE)=2579.846 E(IMPR)=339.434 E(VDW )=980.138 E(ELEC)=-29699.964 | | E(HARM)=0.000 E(CDIH)=25.341 E(NCS )=0.000 E(NOE )=70.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=814.226 E(kin)=77.304 temperature=2.842 | | Etotal =807.345 grad(E)=0.601 E(BOND)=131.700 E(ANGL)=65.973 | | E(DIHE)=114.246 E(IMPR)=19.332 E(VDW )=186.354 E(ELEC)=489.156 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=10.955 | | 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 1079779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4648.025 E(kin)=13627.463 temperature=501.071 | | Etotal =-18275.487 grad(E)=34.776 E(BOND)=4186.797 E(ANGL)=3600.261 | | E(DIHE)=2513.886 E(IMPR)=315.048 E(VDW )=851.050 E(ELEC)=-29825.798 | | E(HARM)=0.000 E(CDIH)=25.017 E(NCS )=0.000 E(NOE )=58.251 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4720.735 E(kin)=13586.695 temperature=499.572 | | Etotal =-18307.431 grad(E)=34.799 E(BOND)=4220.794 E(ANGL)=3548.220 | | E(DIHE)=2546.355 E(IMPR)=334.436 E(VDW )=752.189 E(ELEC)=-29796.477 | | E(HARM)=0.000 E(CDIH)=24.697 E(NCS )=0.000 E(NOE )=62.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.926 E(kin)=51.038 temperature=1.877 | | Etotal =64.999 grad(E)=0.205 E(BOND)=48.777 E(ANGL)=66.290 | | E(DIHE)=13.496 E(IMPR)=15.275 E(VDW )=98.348 E(ELEC)=117.408 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=9.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4232.446 E(kin)=13607.021 temperature=500.319 | | Etotal =-17839.467 grad(E)=35.058 E(BOND)=4287.816 E(ANGL)=3586.270 | | E(DIHE)=2579.008 E(IMPR)=339.309 E(VDW )=974.439 E(ELEC)=-29702.377 | | E(HARM)=0.000 E(CDIH)=25.325 E(NCS )=0.000 E(NOE )=70.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=807.797 E(kin)=76.826 temperature=2.825 | | Etotal =800.769 grad(E)=0.596 E(BOND)=130.713 E(ANGL)=66.262 | | E(DIHE)=112.950 E(IMPR)=19.257 E(VDW )=188.064 E(ELEC)=483.594 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=10.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9124 SELRPN: 0 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.07418 0.01697 -0.03068 ang. mom. [amu A/ps] : 398845.40136 -6748.36959-236598.29533 kin. ener. [Kcal/mol] : 3.66955 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 21996 exclusions, 7197 interactions(1-4) and 14799 GB exclusions NBONDS: found 1082382 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)=-2863.869 E(kin)=13583.651 temperature=499.460 | | Etotal =-16447.520 grad(E)=34.309 E(BOND)=4112.626 E(ANGL)=3700.455 | | E(DIHE)=4189.810 E(IMPR)=441.067 E(VDW )=851.050 E(ELEC)=-29825.798 | | E(HARM)=0.000 E(CDIH)=25.017 E(NCS )=0.000 E(NOE )=58.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3107.955 E(kin)=13600.955 temperature=500.096 | | Etotal =-16708.911 grad(E)=34.791 E(BOND)=4205.002 E(ANGL)=3659.682 | | E(DIHE)=3966.522 E(IMPR)=403.005 E(VDW )=739.907 E(ELEC)=-29793.376 | | E(HARM)=0.000 E(CDIH)=29.361 E(NCS )=0.000 E(NOE )=80.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3008.658 E(kin)=13630.440 temperature=501.180 | | Etotal =-16639.098 grad(E)=35.086 E(BOND)=4248.713 E(ANGL)=3672.972 | | E(DIHE)=4034.744 E(IMPR)=419.708 E(VDW )=739.721 E(ELEC)=-29847.246 | | E(HARM)=0.000 E(CDIH)=26.611 E(NCS )=0.000 E(NOE )=65.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.790 E(kin)=107.921 temperature=3.968 | | Etotal =160.820 grad(E)=0.429 E(BOND)=77.719 E(ANGL)=79.939 | | E(DIHE)=58.579 E(IMPR)=12.693 E(VDW )=65.906 E(ELEC)=85.602 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=7.855 | | 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 1080062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3093.537 E(kin)=13646.468 temperature=501.769 | | Etotal =-16740.005 grad(E)=34.988 E(BOND)=4144.677 E(ANGL)=3810.365 | | E(DIHE)=4008.892 E(IMPR)=398.361 E(VDW )=895.731 E(ELEC)=-30104.221 | | E(HARM)=0.000 E(CDIH)=20.099 E(NCS )=0.000 E(NOE )=86.090 | | 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)=-3133.506 E(kin)=13599.728 temperature=500.051 | | Etotal =-16733.233 grad(E)=35.023 E(BOND)=4241.599 E(ANGL)=3702.377 | | E(DIHE)=3997.903 E(IMPR)=399.881 E(VDW )=901.669 E(ELEC)=-30079.677 | | E(HARM)=0.000 E(CDIH)=24.109 E(NCS )=0.000 E(NOE )=78.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.068 E(kin)=69.303 temperature=2.548 | | Etotal =81.266 grad(E)=0.297 E(BOND)=74.978 E(ANGL)=67.500 | | E(DIHE)=12.931 E(IMPR)=5.755 E(VDW )=47.126 E(ELEC)=98.373 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=7.415 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3071.082 E(kin)=13615.084 temperature=500.615 | | Etotal =-16686.166 grad(E)=35.054 E(BOND)=4245.156 E(ANGL)=3687.674 | | E(DIHE)=4016.324 E(IMPR)=409.795 E(VDW )=820.695 E(ELEC)=-29963.462 | | E(HARM)=0.000 E(CDIH)=25.360 E(NCS )=0.000 E(NOE )=72.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.877 E(kin)=91.982 temperature=3.382 | | Etotal =135.827 grad(E)=0.370 E(BOND)=76.444 E(ANGL)=75.428 | | E(DIHE)=46.246 E(IMPR)=13.979 E(VDW )=99.192 E(ELEC)=148.353 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=10.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3141.389 E(kin)=13486.715 temperature=495.895 | | Etotal =-16628.104 grad(E)=35.117 E(BOND)=4183.066 E(ANGL)=3720.113 | | E(DIHE)=3974.091 E(IMPR)=405.694 E(VDW )=641.503 E(ELEC)=-29665.430 | | E(HARM)=0.000 E(CDIH)=18.209 E(NCS )=0.000 E(NOE )=94.650 | | 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)=-3223.886 E(kin)=13600.136 temperature=500.066 | | Etotal =-16824.022 grad(E)=35.006 E(BOND)=4225.159 E(ANGL)=3673.726 | | E(DIHE)=3975.513 E(IMPR)=396.344 E(VDW )=755.056 E(ELEC)=-29963.344 | | E(HARM)=0.000 E(CDIH)=26.009 E(NCS )=0.000 E(NOE )=87.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.884 E(kin)=79.107 temperature=2.909 | | Etotal =90.094 grad(E)=0.285 E(BOND)=72.349 E(ANGL)=61.320 | | E(DIHE)=13.704 E(IMPR)=9.040 E(VDW )=87.546 E(ELEC)=180.461 | | E(HARM)=0.000 E(CDIH)=5.410 E(NCS )=0.000 E(NOE )=11.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3122.016 E(kin)=13610.101 temperature=500.432 | | Etotal =-16732.118 grad(E)=35.038 E(BOND)=4238.491 E(ANGL)=3683.025 | | E(DIHE)=4002.720 E(IMPR)=405.311 E(VDW )=798.815 E(ELEC)=-29963.422 | | E(HARM)=0.000 E(CDIH)=25.576 E(NCS )=0.000 E(NOE )=77.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.811 E(kin)=88.182 temperature=3.242 | | Etotal =138.666 grad(E)=0.345 E(BOND)=75.693 E(ANGL)=71.341 | | E(DIHE)=43.110 E(IMPR)=14.061 E(VDW )=100.357 E(ELEC)=159.774 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=12.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2987.428 E(kin)=13539.965 temperature=497.853 | | Etotal =-16527.393 grad(E)=35.448 E(BOND)=4212.554 E(ANGL)=3670.262 | | E(DIHE)=3944.556 E(IMPR)=406.793 E(VDW )=806.669 E(ELEC)=-29673.404 | | E(HARM)=0.000 E(CDIH)=24.847 E(NCS )=0.000 E(NOE )=80.330 | | 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)=-3096.715 E(kin)=13582.444 temperature=499.415 | | Etotal =-16679.160 grad(E)=35.118 E(BOND)=4249.735 E(ANGL)=3640.252 | | E(DIHE)=3967.706 E(IMPR)=406.242 E(VDW )=708.571 E(ELEC)=-29756.290 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=79.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.021 E(kin)=64.978 temperature=2.389 | | Etotal =80.269 grad(E)=0.152 E(BOND)=71.983 E(ANGL)=53.915 | | E(DIHE)=12.542 E(IMPR)=7.283 E(VDW )=56.664 E(ELEC)=75.492 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=16.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3115.691 E(kin)=13603.187 temperature=500.178 | | Etotal =-16718.878 grad(E)=35.058 E(BOND)=4241.302 E(ANGL)=3672.332 | | E(DIHE)=3993.966 E(IMPR)=405.544 E(VDW )=776.254 E(ELEC)=-29911.639 | | E(HARM)=0.000 E(CDIH)=25.379 E(NCS )=0.000 E(NOE )=77.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.562 E(kin)=83.851 temperature=3.083 | | Etotal =128.677 grad(E)=0.310 E(BOND)=74.941 E(ANGL)=69.906 | | E(DIHE)=40.781 E(IMPR)=12.716 E(VDW )=99.415 E(ELEC)=169.160 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=13.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.01853 -0.00150 0.00640 ang. mom. [amu A/ps] : 182190.94176-177370.19506-486072.11417 kin. ener. [Kcal/mol] : 0.21071 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-3434.009 E(kin)=12910.027 temperature=474.691 | | Etotal =-16344.037 grad(E)=35.006 E(BOND)=4139.079 E(ANGL)=3764.375 | | E(DIHE)=3944.556 E(IMPR)=569.510 E(VDW )=806.669 E(ELEC)=-29673.404 | | E(HARM)=0.000 E(CDIH)=24.847 E(NCS )=0.000 E(NOE )=80.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4172.799 E(kin)=13020.428 temperature=478.750 | | Etotal =-17193.227 grad(E)=34.286 E(BOND)=4009.987 E(ANGL)=3542.721 | | E(DIHE)=3969.282 E(IMPR)=447.066 E(VDW )=747.674 E(ELEC)=-29991.755 | | E(HARM)=0.000 E(CDIH)=16.514 E(NCS )=0.000 E(NOE )=65.283 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3905.498 E(kin)=13010.445 temperature=478.383 | | Etotal =-16915.943 grad(E)=34.667 E(BOND)=4150.776 E(ANGL)=3543.498 | | E(DIHE)=3974.791 E(IMPR)=486.379 E(VDW )=751.842 E(ELEC)=-29913.833 | | E(HARM)=0.000 E(CDIH)=25.276 E(NCS )=0.000 E(NOE )=65.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.877 E(kin)=85.428 temperature=3.141 | | Etotal =242.435 grad(E)=0.284 E(BOND)=73.374 E(ANGL)=60.388 | | E(DIHE)=15.860 E(IMPR)=29.756 E(VDW )=26.524 E(ELEC)=126.724 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=9.118 | | 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 1078300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4267.814 E(kin)=12820.460 temperature=471.398 | | Etotal =-17088.273 grad(E)=34.723 E(BOND)=4126.098 E(ANGL)=3546.431 | | E(DIHE)=3953.387 E(IMPR)=440.206 E(VDW )=844.213 E(ELEC)=-30086.132 | | E(HARM)=0.000 E(CDIH)=17.698 E(NCS )=0.000 E(NOE )=69.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4248.480 E(kin)=12928.498 temperature=475.370 | | Etotal =-17176.978 grad(E)=34.400 E(BOND)=4097.358 E(ANGL)=3523.707 | | E(DIHE)=3964.150 E(IMPR)=462.773 E(VDW )=764.731 E(ELEC)=-30080.767 | | E(HARM)=0.000 E(CDIH)=22.218 E(NCS )=0.000 E(NOE )=68.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.832 E(kin)=62.884 temperature=2.312 | | Etotal =62.972 grad(E)=0.223 E(BOND)=65.898 E(ANGL)=40.502 | | E(DIHE)=10.267 E(IMPR)=14.260 E(VDW )=41.107 E(ELEC)=42.680 | | E(HARM)=0.000 E(CDIH)=5.379 E(NCS )=0.000 E(NOE )=8.625 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4076.989 E(kin)=12969.472 temperature=476.877 | | Etotal =-17046.460 grad(E)=34.533 E(BOND)=4124.067 E(ANGL)=3533.603 | | E(DIHE)=3969.470 E(IMPR)=474.576 E(VDW )=758.286 E(ELEC)=-29997.300 | | E(HARM)=0.000 E(CDIH)=23.747 E(NCS )=0.000 E(NOE )=67.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=258.540 E(kin)=85.469 temperature=3.143 | | Etotal =220.011 grad(E)=0.289 E(BOND)=74.676 E(ANGL)=52.359 | | E(DIHE)=14.380 E(IMPR)=26.147 E(VDW )=35.188 E(ELEC)=126.123 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=9.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1080052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4394.040 E(kin)=12951.847 temperature=476.229 | | Etotal =-17345.888 grad(E)=34.251 E(BOND)=4040.033 E(ANGL)=3500.299 | | E(DIHE)=3943.101 E(IMPR)=461.577 E(VDW )=872.917 E(ELEC)=-30278.126 | | E(HARM)=0.000 E(CDIH)=24.389 E(NCS )=0.000 E(NOE )=89.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4308.331 E(kin)=12936.117 temperature=475.650 | | Etotal =-17244.448 grad(E)=34.328 E(BOND)=4094.467 E(ANGL)=3501.904 | | E(DIHE)=3959.632 E(IMPR)=455.859 E(VDW )=831.891 E(ELEC)=-30182.141 | | E(HARM)=0.000 E(CDIH)=21.021 E(NCS )=0.000 E(NOE )=72.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.643 E(kin)=48.773 temperature=1.793 | | Etotal =76.819 grad(E)=0.159 E(BOND)=65.499 E(ANGL)=47.974 | | E(DIHE)=13.653 E(IMPR)=5.379 E(VDW )=32.915 E(ELEC)=53.782 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=8.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4154.103 E(kin)=12958.353 temperature=476.468 | | Etotal =-17112.456 grad(E)=34.465 E(BOND)=4114.201 E(ANGL)=3523.036 | | E(DIHE)=3966.191 E(IMPR)=468.337 E(VDW )=782.821 E(ELEC)=-30058.914 | | E(HARM)=0.000 E(CDIH)=22.838 E(NCS )=0.000 E(NOE )=69.033 | | 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 150 steps ----------------------- | E(kin)+E(total)=239.765 E(kin)=76.877 temperature=2.827 | | Etotal =207.239 grad(E)=0.271 E(BOND)=73.092 E(ANGL)=53.086 | | E(DIHE)=14.883 E(IMPR)=23.309 E(VDW )=48.893 E(ELEC)=138.424 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=9.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1082657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4517.865 E(kin)=12861.678 temperature=472.913 | | Etotal =-17379.543 grad(E)=34.349 E(BOND)=4081.928 E(ANGL)=3543.895 | | E(DIHE)=3966.756 E(IMPR)=464.094 E(VDW )=790.839 E(ELEC)=-30311.388 | | E(HARM)=0.000 E(CDIH)=19.599 E(NCS )=0.000 E(NOE )=64.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.972 E(kin)=12931.368 temperature=475.476 | | Etotal =-17373.340 grad(E)=34.191 E(BOND)=4074.141 E(ANGL)=3458.635 | | E(DIHE)=3955.692 E(IMPR)=447.012 E(VDW )=858.875 E(ELEC)=-30260.376 | | E(HARM)=0.000 E(CDIH)=22.355 E(NCS )=0.000 E(NOE )=70.326 | | 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)=65.059 E(kin)=61.189 temperature=2.250 | | Etotal =86.665 grad(E)=0.147 E(BOND)=58.943 E(ANGL)=38.881 | | E(DIHE)=12.599 E(IMPR)=14.155 E(VDW )=35.525 E(ELEC)=83.259 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=6.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4226.070 E(kin)=12951.607 temperature=476.220 | | Etotal =-17177.677 grad(E)=34.396 E(BOND)=4104.186 E(ANGL)=3506.936 | | E(DIHE)=3963.566 E(IMPR)=463.006 E(VDW )=801.835 E(ELEC)=-30109.279 | | E(HARM)=0.000 E(CDIH)=22.718 E(NCS )=0.000 E(NOE )=69.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=244.359 E(kin)=74.197 temperature=2.728 | | Etotal =216.448 grad(E)=0.273 E(BOND)=71.946 E(ANGL)=57.177 | | E(DIHE)=15.049 E(IMPR)=23.298 E(VDW )=56.506 E(ELEC)=153.994 | | E(HARM)=0.000 E(CDIH)=5.337 E(NCS )=0.000 E(NOE )=8.630 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.05709 -0.00098 0.00409 ang. mom. [amu A/ps] : -29008.15537 178244.16929 25624.12611 kin. ener. [Kcal/mol] : 1.78636 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-4984.703 E(kin)=12184.821 temperature=448.026 | | Etotal =-17169.524 grad(E)=34.009 E(BOND)=4014.950 E(ANGL)=3635.255 | | E(DIHE)=3966.756 E(IMPR)=649.732 E(VDW )=790.839 E(ELEC)=-30311.388 | | E(HARM)=0.000 E(CDIH)=19.599 E(NCS )=0.000 E(NOE )=64.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5605.365 E(kin)=12406.843 temperature=456.189 | | Etotal =-18012.207 grad(E)=33.196 E(BOND)=3982.028 E(ANGL)=3254.141 | | E(DIHE)=3925.029 E(IMPR)=492.889 E(VDW )=905.827 E(ELEC)=-30662.625 | | E(HARM)=0.000 E(CDIH)=16.815 E(NCS )=0.000 E(NOE )=73.689 | | 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)=-5363.148 E(kin)=12318.958 temperature=452.958 | | Etotal =-17682.106 grad(E)=33.537 E(BOND)=3983.252 E(ANGL)=3317.591 | | E(DIHE)=3953.779 E(IMPR)=529.229 E(VDW )=874.133 E(ELEC)=-30431.322 | | E(HARM)=0.000 E(CDIH)=19.904 E(NCS )=0.000 E(NOE )=71.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.616 E(kin)=90.174 temperature=3.316 | | Etotal =168.114 grad(E)=0.222 E(BOND)=65.296 E(ANGL)=62.168 | | E(DIHE)=21.754 E(IMPR)=37.220 E(VDW )=34.697 E(ELEC)=95.399 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5779.418 E(kin)=12217.471 temperature=449.226 | | Etotal =-17996.889 grad(E)=33.268 E(BOND)=3966.137 E(ANGL)=3283.632 | | E(DIHE)=3950.984 E(IMPR)=492.643 E(VDW )=901.202 E(ELEC)=-30673.539 | | E(HARM)=0.000 E(CDIH)=17.623 E(NCS )=0.000 E(NOE )=64.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5741.645 E(kin)=12255.770 temperature=450.635 | | Etotal =-17997.416 grad(E)=33.287 E(BOND)=3941.313 E(ANGL)=3281.100 | | E(DIHE)=3958.104 E(IMPR)=483.082 E(VDW )=857.715 E(ELEC)=-30604.803 | | E(HARM)=0.000 E(CDIH)=21.106 E(NCS )=0.000 E(NOE )=64.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.855 E(kin)=47.454 temperature=1.745 | | Etotal =45.373 grad(E)=0.106 E(BOND)=45.441 E(ANGL)=23.821 | | E(DIHE)=18.186 E(IMPR)=8.345 E(VDW )=38.899 E(ELEC)=29.670 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5552.397 E(kin)=12287.364 temperature=451.796 | | Etotal =-17839.761 grad(E)=33.412 E(BOND)=3962.282 E(ANGL)=3299.346 | | E(DIHE)=3955.942 E(IMPR)=506.155 E(VDW )=865.924 E(ELEC)=-30518.062 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=68.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.044 E(kin)=78.675 temperature=2.893 | | Etotal =200.039 grad(E)=0.214 E(BOND)=60.033 E(ANGL)=50.488 | | E(DIHE)=20.166 E(IMPR)=35.495 E(VDW )=37.761 E(ELEC)=111.869 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=7.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5816.784 E(kin)=12232.712 temperature=449.787 | | Etotal =-18049.496 grad(E)=33.446 E(BOND)=3972.497 E(ANGL)=3289.741 | | E(DIHE)=3942.450 E(IMPR)=494.101 E(VDW )=913.071 E(ELEC)=-30757.511 | | E(HARM)=0.000 E(CDIH)=22.819 E(NCS )=0.000 E(NOE )=73.337 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5805.146 E(kin)=12244.543 temperature=450.222 | | Etotal =-18049.689 grad(E)=33.220 E(BOND)=3931.902 E(ANGL)=3230.427 | | E(DIHE)=3956.275 E(IMPR)=491.882 E(VDW )=863.831 E(ELEC)=-30615.550 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=71.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.912 E(kin)=45.348 temperature=1.667 | | Etotal =50.469 grad(E)=0.200 E(BOND)=46.026 E(ANGL)=49.139 | | E(DIHE)=5.288 E(IMPR)=15.179 E(VDW )=49.963 E(ELEC)=72.613 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=6.709 | | 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)=-5636.647 E(kin)=12273.090 temperature=451.271 | | Etotal =-17909.737 grad(E)=33.348 E(BOND)=3952.156 E(ANGL)=3276.373 | | E(DIHE)=3956.053 E(IMPR)=501.397 E(VDW )=865.226 E(ELEC)=-30550.558 | | E(HARM)=0.000 E(CDIH)=20.279 E(NCS )=0.000 E(NOE )=69.337 | | 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 150 steps ----------------------- | E(kin)+E(total)=222.861 E(kin)=72.246 temperature=2.656 | | Etotal =193.182 grad(E)=0.228 E(BOND)=57.566 E(ANGL)=59.664 | | E(DIHE)=16.747 E(IMPR)=31.016 E(VDW )=42.234 E(ELEC)=110.510 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=7.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1082589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5954.806 E(kin)=12205.453 temperature=448.784 | | Etotal =-18160.259 grad(E)=33.323 E(BOND)=3907.592 E(ANGL)=3282.900 | | E(DIHE)=3909.915 E(IMPR)=471.679 E(VDW )=919.161 E(ELEC)=-30764.262 | | E(HARM)=0.000 E(CDIH)=27.306 E(NCS )=0.000 E(NOE )=85.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5845.029 E(kin)=12255.028 temperature=450.607 | | Etotal =-18100.057 grad(E)=33.190 E(BOND)=3920.111 E(ANGL)=3248.815 | | E(DIHE)=3945.239 E(IMPR)=472.234 E(VDW )=898.636 E(ELEC)=-30683.718 | | E(HARM)=0.000 E(CDIH)=22.840 E(NCS )=0.000 E(NOE )=75.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.620 E(kin)=58.076 temperature=2.135 | | Etotal =77.864 grad(E)=0.227 E(BOND)=44.899 E(ANGL)=32.792 | | E(DIHE)=12.501 E(IMPR)=8.079 E(VDW )=17.907 E(ELEC)=74.864 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=6.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5688.742 E(kin)=12268.575 temperature=451.105 | | Etotal =-17957.317 grad(E)=33.308 E(BOND)=3944.145 E(ANGL)=3269.483 | | E(DIHE)=3953.349 E(IMPR)=494.107 E(VDW )=873.579 E(ELEC)=-30583.848 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=70.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.927 E(kin)=69.419 temperature=2.552 | | Etotal =190.517 grad(E)=0.238 E(BOND)=56.408 E(ANGL)=55.507 | | E(DIHE)=16.472 E(IMPR)=29.955 E(VDW )=40.339 E(ELEC)=117.836 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=7.818 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.00292 -0.01780 0.01935 ang. mom. [amu A/ps] :-168075.58744-527915.34757 -53366.53255 kin. ener. [Kcal/mol] : 0.38164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-6436.814 E(kin)=11509.718 temperature=423.203 | | Etotal =-17946.532 grad(E)=33.044 E(BOND)=3844.286 E(ANGL)=3371.261 | | E(DIHE)=3909.915 E(IMPR)=660.351 E(VDW )=919.161 E(ELEC)=-30764.262 | | E(HARM)=0.000 E(CDIH)=27.306 E(NCS )=0.000 E(NOE )=85.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7206.219 E(kin)=11565.703 temperature=425.261 | | Etotal =-18771.921 grad(E)=32.421 E(BOND)=3824.963 E(ANGL)=3063.092 | | E(DIHE)=3937.105 E(IMPR)=489.513 E(VDW )=948.435 E(ELEC)=-31110.582 | | E(HARM)=0.000 E(CDIH)=16.176 E(NCS )=0.000 E(NOE )=59.376 | | 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)=-6876.448 E(kin)=11653.623 temperature=428.494 | | Etotal =-18530.071 grad(E)=32.561 E(BOND)=3811.217 E(ANGL)=3106.286 | | E(DIHE)=3931.059 E(IMPR)=543.439 E(VDW )=911.656 E(ELEC)=-30930.712 | | E(HARM)=0.000 E(CDIH)=21.951 E(NCS )=0.000 E(NOE )=75.033 | | 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 50 steps ----------------------- | E(kin)+E(total)=253.602 E(kin)=81.208 temperature=2.986 | | Etotal =237.436 grad(E)=0.248 E(BOND)=74.577 E(ANGL)=65.878 | | E(DIHE)=13.676 E(IMPR)=47.887 E(VDW )=41.463 E(ELEC)=140.542 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=11.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1086201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7215.228 E(kin)=11453.459 temperature=421.134 | | Etotal =-18668.686 grad(E)=32.475 E(BOND)=3821.196 E(ANGL)=3059.286 | | E(DIHE)=3976.404 E(IMPR)=495.673 E(VDW )=919.497 E(ELEC)=-31039.407 | | E(HARM)=0.000 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=81.170 | | 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)=-7242.226 E(kin)=11556.911 temperature=424.938 | | Etotal =-18799.138 grad(E)=32.267 E(BOND)=3766.506 E(ANGL)=3043.302 | | E(DIHE)=3961.835 E(IMPR)=500.331 E(VDW )=887.443 E(ELEC)=-31055.207 | | E(HARM)=0.000 E(CDIH)=18.690 E(NCS )=0.000 E(NOE )=77.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.845 E(kin)=54.524 temperature=2.005 | | Etotal =55.359 grad(E)=0.130 E(BOND)=43.459 E(ANGL)=35.809 | | E(DIHE)=11.876 E(IMPR)=14.304 E(VDW )=56.785 E(ELEC)=57.098 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=8.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7059.337 E(kin)=11605.267 temperature=426.716 | | Etotal =-18664.604 grad(E)=32.414 E(BOND)=3788.861 E(ANGL)=3074.794 | | E(DIHE)=3946.447 E(IMPR)=521.885 E(VDW )=899.550 E(ELEC)=-30992.960 | | E(HARM)=0.000 E(CDIH)=20.321 E(NCS )=0.000 E(NOE )=76.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=256.559 E(kin)=84.392 temperature=3.103 | | Etotal =218.677 grad(E)=0.247 E(BOND)=64.999 E(ANGL)=61.667 | | E(DIHE)=20.021 E(IMPR)=41.394 E(VDW )=51.171 E(ELEC)=124.020 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=10.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1090249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7457.960 E(kin)=11645.173 temperature=428.183 | | Etotal =-19103.133 grad(E)=32.056 E(BOND)=3735.649 E(ANGL)=3035.556 | | E(DIHE)=3956.499 E(IMPR)=476.510 E(VDW )=1007.812 E(ELEC)=-31402.794 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=73.038 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7334.525 E(kin)=11593.170 temperature=426.271 | | Etotal =-18927.694 grad(E)=32.220 E(BOND)=3755.474 E(ANGL)=3037.557 | | E(DIHE)=3952.678 E(IMPR)=486.894 E(VDW )=946.342 E(ELEC)=-31194.551 | | E(HARM)=0.000 E(CDIH)=18.910 E(NCS )=0.000 E(NOE )=69.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.597 E(kin)=65.472 temperature=2.407 | | Etotal =121.227 grad(E)=0.229 E(BOND)=53.399 E(ANGL)=48.065 | | E(DIHE)=14.797 E(IMPR)=14.486 E(VDW )=57.231 E(ELEC)=124.560 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7151.066 E(kin)=11601.235 temperature=426.568 | | Etotal =-18752.301 grad(E)=32.350 E(BOND)=3777.732 E(ANGL)=3062.382 | | E(DIHE)=3948.524 E(IMPR)=510.221 E(VDW )=915.147 E(ELEC)=-31060.157 | | E(HARM)=0.000 E(CDIH)=19.850 E(NCS )=0.000 E(NOE )=73.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=253.825 E(kin)=78.800 temperature=2.897 | | Etotal =228.385 grad(E)=0.258 E(BOND)=63.363 E(ANGL)=60.112 | | E(DIHE)=18.677 E(IMPR)=38.527 E(VDW )=57.654 E(ELEC)=156.386 | | E(HARM)=0.000 E(CDIH)=4.914 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 1093245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7463.564 E(kin)=11547.405 temperature=424.589 | | Etotal =-19010.970 grad(E)=31.937 E(BOND)=3790.435 E(ANGL)=3026.764 | | E(DIHE)=3965.653 E(IMPR)=502.017 E(VDW )=1072.779 E(ELEC)=-31437.195 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=60.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7506.993 E(kin)=11556.161 temperature=424.910 | | Etotal =-19063.154 grad(E)=32.118 E(BOND)=3750.796 E(ANGL)=3066.109 | | E(DIHE)=3950.459 E(IMPR)=494.831 E(VDW )=1065.333 E(ELEC)=-31476.215 | | E(HARM)=0.000 E(CDIH)=19.029 E(NCS )=0.000 E(NOE )=66.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.347 E(kin)=60.425 temperature=2.222 | | Etotal =70.223 grad(E)=0.218 E(BOND)=38.413 E(ANGL)=41.114 | | E(DIHE)=9.375 E(IMPR)=11.622 E(VDW )=42.447 E(ELEC)=40.456 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=8.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7240.048 E(kin)=11589.966 temperature=426.153 | | Etotal =-18830.014 grad(E)=32.292 E(BOND)=3770.998 E(ANGL)=3063.314 | | E(DIHE)=3949.008 E(IMPR)=506.374 E(VDW )=952.693 E(ELEC)=-31164.171 | | E(HARM)=0.000 E(CDIH)=19.645 E(NCS )=0.000 E(NOE )=72.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.185 E(kin)=77.141 temperature=2.836 | | Etotal =241.807 grad(E)=0.268 E(BOND)=59.296 E(ANGL)=55.993 | | E(DIHE)=16.861 E(IMPR)=34.517 E(VDW )=84.691 E(ELEC)=226.293 | | E(HARM)=0.000 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=10.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.01406 -0.00609 0.03264 ang. mom. [amu A/ps] : -87452.55106 80344.52773-642536.84905 kin. ener. [Kcal/mol] : 0.70901 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-7820.706 E(kin)=10963.698 temperature=403.126 | | Etotal =-18784.404 grad(E)=31.719 E(BOND)=3730.528 E(ANGL)=3112.430 | | E(DIHE)=3965.653 E(IMPR)=702.824 E(VDW )=1072.779 E(ELEC)=-31437.195 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=60.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8792.053 E(kin)=10910.679 temperature=401.177 | | Etotal =-19702.732 grad(E)=31.187 E(BOND)=3626.078 E(ANGL)=2909.094 | | E(DIHE)=3968.315 E(IMPR)=493.417 E(VDW )=938.074 E(ELEC)=-31716.688 | | E(HARM)=0.000 E(CDIH)=20.461 E(NCS )=0.000 E(NOE )=58.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8424.046 E(kin)=10997.948 temperature=404.385 | | Etotal =-19421.994 grad(E)=31.219 E(BOND)=3648.321 E(ANGL)=2932.232 | | E(DIHE)=3970.053 E(IMPR)=554.278 E(VDW )=1002.114 E(ELEC)=-31613.099 | | E(HARM)=0.000 E(CDIH)=18.871 E(NCS )=0.000 E(NOE )=65.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=292.072 E(kin)=75.913 temperature=2.791 | | Etotal =247.051 grad(E)=0.278 E(BOND)=50.370 E(ANGL)=62.285 | | E(DIHE)=14.867 E(IMPR)=37.585 E(VDW )=30.881 E(ELEC)=102.895 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=5.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8835.208 E(kin)=10998.249 temperature=404.397 | | Etotal =-19833.457 grad(E)=30.862 E(BOND)=3569.174 E(ANGL)=2852.740 | | E(DIHE)=3972.966 E(IMPR)=467.655 E(VDW )=1059.997 E(ELEC)=-31860.473 | | E(HARM)=0.000 E(CDIH)=25.229 E(NCS )=0.000 E(NOE )=79.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8849.984 E(kin)=10885.528 temperature=400.252 | | Etotal =-19735.512 grad(E)=30.906 E(BOND)=3581.997 E(ANGL)=2858.901 | | E(DIHE)=3963.585 E(IMPR)=497.258 E(VDW )=984.407 E(ELEC)=-31704.708 | | E(HARM)=0.000 E(CDIH)=18.342 E(NCS )=0.000 E(NOE )=64.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.294 E(kin)=63.834 temperature=2.347 | | Etotal =70.756 grad(E)=0.188 E(BOND)=32.919 E(ANGL)=38.730 | | E(DIHE)=14.601 E(IMPR)=13.954 E(VDW )=44.520 E(ELEC)=53.617 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=6.534 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8637.015 E(kin)=10941.738 temperature=402.319 | | Etotal =-19578.753 grad(E)=31.062 E(BOND)=3615.159 E(ANGL)=2895.567 | | E(DIHE)=3966.819 E(IMPR)=525.768 E(VDW )=993.261 E(ELEC)=-31658.904 | | E(HARM)=0.000 E(CDIH)=18.607 E(NCS )=0.000 E(NOE )=64.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=298.238 E(kin)=89.879 temperature=3.305 | | Etotal =239.987 grad(E)=0.284 E(BOND)=53.945 E(ANGL)=63.514 | | E(DIHE)=15.085 E(IMPR)=40.206 E(VDW )=39.322 E(ELEC)=93.963 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9006.334 E(kin)=10944.698 temperature=402.427 | | Etotal =-19951.032 grad(E)=30.612 E(BOND)=3579.465 E(ANGL)=2796.247 | | E(DIHE)=3942.484 E(IMPR)=522.773 E(VDW )=1120.691 E(ELEC)=-32006.664 | | E(HARM)=0.000 E(CDIH)=21.884 E(NCS )=0.000 E(NOE )=72.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8936.102 E(kin)=10897.188 temperature=400.681 | | Etotal =-19833.289 grad(E)=30.849 E(BOND)=3589.806 E(ANGL)=2847.365 | | E(DIHE)=3945.812 E(IMPR)=506.688 E(VDW )=1132.962 E(ELEC)=-31958.541 | | E(HARM)=0.000 E(CDIH)=20.472 E(NCS )=0.000 E(NOE )=82.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.372 E(kin)=36.183 temperature=1.330 | | Etotal =55.690 grad(E)=0.142 E(BOND)=34.155 E(ANGL)=32.002 | | E(DIHE)=15.615 E(IMPR)=18.754 E(VDW )=32.504 E(ELEC)=70.108 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=5.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8736.710 E(kin)=10926.888 temperature=401.773 | | Etotal =-19663.599 grad(E)=30.991 E(BOND)=3606.708 E(ANGL)=2879.499 | | E(DIHE)=3959.817 E(IMPR)=519.408 E(VDW )=1039.828 E(ELEC)=-31758.783 | | E(HARM)=0.000 E(CDIH)=19.229 E(NCS )=0.000 E(NOE )=70.696 | | 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 150 steps ----------------------- | E(kin)+E(total)=282.494 E(kin)=79.139 temperature=2.910 | | Etotal =232.007 grad(E)=0.266 E(BOND)=49.717 E(ANGL)=59.557 | | E(DIHE)=18.195 E(IMPR)=35.718 E(VDW )=75.631 E(ELEC)=165.759 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=9.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9064.400 E(kin)=10909.502 temperature=401.133 | | Etotal =-19973.902 grad(E)=30.614 E(BOND)=3609.712 E(ANGL)=2782.017 | | E(DIHE)=3929.921 E(IMPR)=520.253 E(VDW )=1203.519 E(ELEC)=-32107.727 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=73.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9055.052 E(kin)=10884.550 temperature=400.216 | | Etotal =-19939.603 grad(E)=30.764 E(BOND)=3585.294 E(ANGL)=2819.469 | | E(DIHE)=3939.111 E(IMPR)=515.830 E(VDW )=1184.460 E(ELEC)=-32075.418 | | E(HARM)=0.000 E(CDIH)=16.273 E(NCS )=0.000 E(NOE )=75.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.647 E(kin)=36.473 temperature=1.341 | | Etotal =35.501 grad(E)=0.147 E(BOND)=36.984 E(ANGL)=47.164 | | E(DIHE)=8.239 E(IMPR)=19.689 E(VDW )=60.788 E(ELEC)=69.653 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=5.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8816.296 E(kin)=10916.304 temperature=401.383 | | Etotal =-19732.600 grad(E)=30.935 E(BOND)=3601.354 E(ANGL)=2864.492 | | E(DIHE)=3954.640 E(IMPR)=518.513 E(VDW )=1075.986 E(ELEC)=-31837.942 | | E(HARM)=0.000 E(CDIH)=18.490 E(NCS )=0.000 E(NOE )=71.867 | | 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 200 steps ----------------------- | E(kin)+E(total)=280.918 E(kin)=73.252 temperature=2.693 | | Etotal =234.455 grad(E)=0.261 E(BOND)=47.768 E(ANGL)=62.386 | | E(DIHE)=18.591 E(IMPR)=32.499 E(VDW )=95.583 E(ELEC)=201.540 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=9.306 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.00511 0.00713 -0.02031 ang. mom. [amu A/ps] : 76735.70217 473940.74957 8375.45166 kin. ener. [Kcal/mol] : 0.26689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-9565.667 E(kin)=10181.331 temperature=374.359 | | Etotal =-19746.998 grad(E)=30.459 E(BOND)=3551.803 E(ANGL)=2858.728 | | E(DIHE)=3929.921 E(IMPR)=728.354 E(VDW )=1203.519 E(ELEC)=-32107.727 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=73.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1101634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10337.016 E(kin)=10322.476 temperature=379.549 | | Etotal =-20659.491 grad(E)=29.581 E(BOND)=3380.978 E(ANGL)=2644.067 | | E(DIHE)=3936.147 E(IMPR)=503.686 E(VDW )=1128.564 E(ELEC)=-32356.567 | | E(HARM)=0.000 E(CDIH)=20.225 E(NCS )=0.000 E(NOE )=83.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10047.813 E(kin)=10295.826 temperature=378.569 | | Etotal =-20343.639 grad(E)=30.085 E(BOND)=3465.683 E(ANGL)=2731.026 | | E(DIHE)=3947.218 E(IMPR)=559.107 E(VDW )=1140.486 E(ELEC)=-32271.537 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=68.606 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=252.053 E(kin)=68.115 temperature=2.505 | | Etotal =216.995 grad(E)=0.242 E(BOND)=53.456 E(ANGL)=53.782 | | E(DIHE)=12.014 E(IMPR)=49.021 E(VDW )=32.059 E(ELEC)=80.816 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=7.193 | | 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 1101693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10515.107 E(kin)=10194.445 temperature=374.841 | | Etotal =-20709.552 grad(E)=29.626 E(BOND)=3435.906 E(ANGL)=2679.546 | | E(DIHE)=3961.277 E(IMPR)=479.005 E(VDW )=1109.114 E(ELEC)=-32443.713 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=59.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10405.161 E(kin)=10217.383 temperature=375.685 | | Etotal =-20622.544 grad(E)=29.826 E(BOND)=3419.987 E(ANGL)=2667.597 | | E(DIHE)=3952.318 E(IMPR)=500.880 E(VDW )=1119.674 E(ELEC)=-32373.221 | | E(HARM)=0.000 E(CDIH)=14.696 E(NCS )=0.000 E(NOE )=75.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.899 E(kin)=54.362 temperature=1.999 | | Etotal =86.105 grad(E)=0.189 E(BOND)=41.859 E(ANGL)=36.125 | | E(DIHE)=12.300 E(IMPR)=13.502 E(VDW )=39.190 E(ELEC)=30.371 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=5.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10226.487 E(kin)=10256.604 temperature=377.127 | | Etotal =-20483.091 grad(E)=29.956 E(BOND)=3442.835 E(ANGL)=2699.311 | | E(DIHE)=3949.768 E(IMPR)=529.993 E(VDW )=1130.080 E(ELEC)=-32322.379 | | E(HARM)=0.000 E(CDIH)=15.234 E(NCS )=0.000 E(NOE )=72.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=256.381 E(kin)=73.046 temperature=2.686 | | Etotal =216.096 grad(E)=0.253 E(BOND)=53.168 E(ANGL)=55.719 | | E(DIHE)=12.423 E(IMPR)=46.263 E(VDW )=37.284 E(ELEC)=79.446 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=7.454 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1103444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10637.504 E(kin)=10243.305 temperature=376.638 | | Etotal =-20880.809 grad(E)=29.746 E(BOND)=3489.763 E(ANGL)=2668.880 | | E(DIHE)=3939.284 E(IMPR)=511.657 E(VDW )=1203.113 E(ELEC)=-32771.304 | | E(HARM)=0.000 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=64.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10531.101 E(kin)=10217.141 temperature=375.676 | | Etotal =-20748.242 grad(E)=29.731 E(BOND)=3412.475 E(ANGL)=2664.268 | | E(DIHE)=3932.862 E(IMPR)=493.501 E(VDW )=1173.679 E(ELEC)=-32499.979 | | E(HARM)=0.000 E(CDIH)=16.934 E(NCS )=0.000 E(NOE )=58.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.699 E(kin)=50.757 temperature=1.866 | | Etotal =74.468 grad(E)=0.235 E(BOND)=50.006 E(ANGL)=39.283 | | E(DIHE)=11.386 E(IMPR)=15.295 E(VDW )=57.171 E(ELEC)=109.580 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=7.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10328.025 E(kin)=10243.450 temperature=376.643 | | Etotal =-20571.475 grad(E)=29.881 E(BOND)=3432.715 E(ANGL)=2687.630 | | E(DIHE)=3944.132 E(IMPR)=517.829 E(VDW )=1144.613 E(ELEC)=-32381.579 | | E(HARM)=0.000 E(CDIH)=15.801 E(NCS )=0.000 E(NOE )=67.383 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=254.783 E(kin)=69.007 temperature=2.537 | | Etotal =220.462 grad(E)=0.269 E(BOND)=54.064 E(ANGL)=53.451 | | E(DIHE)=14.478 E(IMPR)=42.435 E(VDW )=49.383 E(ELEC)=123.368 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=10.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10728.366 E(kin)=10227.918 temperature=376.072 | | Etotal =-20956.284 grad(E)=29.545 E(BOND)=3448.328 E(ANGL)=2630.135 | | E(DIHE)=3945.367 E(IMPR)=478.871 E(VDW )=1250.448 E(ELEC)=-32791.667 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=70.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10704.829 E(kin)=10209.297 temperature=375.387 | | Etotal =-20914.125 grad(E)=29.606 E(BOND)=3399.246 E(ANGL)=2646.405 | | E(DIHE)=3938.420 E(IMPR)=505.139 E(VDW )=1251.772 E(ELEC)=-32730.907 | | E(HARM)=0.000 E(CDIH)=16.003 E(NCS )=0.000 E(NOE )=59.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.743 E(kin)=47.980 temperature=1.764 | | Etotal =51.915 grad(E)=0.144 E(BOND)=54.680 E(ANGL)=27.127 | | E(DIHE)=5.077 E(IMPR)=13.227 E(VDW )=22.222 E(ELEC)=49.056 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=9.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10422.226 E(kin)=10234.912 temperature=376.329 | | Etotal =-20657.137 grad(E)=29.812 E(BOND)=3424.348 E(ANGL)=2677.324 | | E(DIHE)=3942.704 E(IMPR)=514.657 E(VDW )=1171.403 E(ELEC)=-32468.911 | | E(HARM)=0.000 E(CDIH)=15.851 E(NCS )=0.000 E(NOE )=65.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=274.880 E(kin)=66.074 temperature=2.429 | | Etotal =243.188 grad(E)=0.271 E(BOND)=56.122 E(ANGL)=51.433 | | E(DIHE)=13.030 E(IMPR)=37.742 E(VDW )=64.074 E(ELEC)=186.808 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=10.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.02046 -0.00352 0.00474 ang. mom. [amu A/ps] : 115233.74932 254519.22912 38764.33530 kin. ener. [Kcal/mol] : 0.24713 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-11217.828 E(kin)=9523.394 temperature=350.167 | | Etotal =-20741.222 grad(E)=29.487 E(BOND)=3398.174 E(ANGL)=2703.803 | | E(DIHE)=3945.367 E(IMPR)=670.420 E(VDW )=1250.448 E(ELEC)=-32791.667 | | E(HARM)=0.000 E(CDIH)=11.412 E(NCS )=0.000 E(NOE )=70.820 | | 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 1110517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12035.296 E(kin)=9544.043 temperature=350.927 | | Etotal =-21579.339 grad(E)=28.889 E(BOND)=3377.669 E(ANGL)=2552.235 | | E(DIHE)=3906.359 E(IMPR)=487.384 E(VDW )=1225.697 E(ELEC)=-33209.487 | | E(HARM)=0.000 E(CDIH)=9.831 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11700.942 E(kin)=9619.987 temperature=353.719 | | Etotal =-21320.929 grad(E)=29.027 E(BOND)=3338.534 E(ANGL)=2568.326 | | E(DIHE)=3926.471 E(IMPR)=538.079 E(VDW )=1277.761 E(ELEC)=-33051.097 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=64.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=278.960 E(kin)=70.008 temperature=2.574 | | Etotal =254.062 grad(E)=0.246 E(BOND)=45.794 E(ANGL)=57.132 | | E(DIHE)=12.965 E(IMPR)=43.689 E(VDW )=28.433 E(ELEC)=141.089 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12150.129 E(kin)=9499.836 temperature=349.301 | | Etotal =-21649.965 grad(E)=28.708 E(BOND)=3295.072 E(ANGL)=2551.523 | | E(DIHE)=3924.879 E(IMPR)=528.496 E(VDW )=1319.981 E(ELEC)=-33349.503 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=70.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12104.150 E(kin)=9531.422 temperature=350.462 | | Etotal =-21635.572 grad(E)=28.706 E(BOND)=3282.218 E(ANGL)=2513.647 | | E(DIHE)=3926.245 E(IMPR)=498.653 E(VDW )=1244.119 E(ELEC)=-33184.830 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=68.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.227 E(kin)=37.686 temperature=1.386 | | Etotal =36.866 grad(E)=0.088 E(BOND)=47.766 E(ANGL)=39.386 | | E(DIHE)=7.589 E(IMPR)=20.226 E(VDW )=25.712 E(ELEC)=87.885 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11902.546 E(kin)=9575.705 temperature=352.091 | | Etotal =-21478.251 grad(E)=28.867 E(BOND)=3310.376 E(ANGL)=2540.987 | | E(DIHE)=3926.358 E(IMPR)=518.366 E(VDW )=1260.940 E(ELEC)=-33117.964 | | E(HARM)=0.000 E(CDIH)=15.884 E(NCS )=0.000 E(NOE )=66.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=282.415 E(kin)=71.565 temperature=2.631 | | Etotal =240.215 grad(E)=0.245 E(BOND)=54.609 E(ANGL)=56.171 | | E(DIHE)=10.623 E(IMPR)=39.339 E(VDW )=31.902 E(ELEC)=135.226 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12309.116 E(kin)=9535.631 temperature=350.617 | | Etotal =-21844.746 grad(E)=28.632 E(BOND)=3294.853 E(ANGL)=2435.089 | | E(DIHE)=3933.464 E(IMPR)=485.068 E(VDW )=1490.408 E(ELEC)=-33576.116 | | E(HARM)=0.000 E(CDIH)=19.993 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12197.977 E(kin)=9539.174 temperature=350.748 | | Etotal =-21737.151 grad(E)=28.641 E(BOND)=3275.763 E(ANGL)=2477.018 | | E(DIHE)=3940.466 E(IMPR)=496.500 E(VDW )=1402.290 E(ELEC)=-33415.071 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=72.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.086 E(kin)=53.602 temperature=1.971 | | Etotal =94.924 grad(E)=0.140 E(BOND)=54.018 E(ANGL)=31.752 | | E(DIHE)=8.219 E(IMPR)=13.683 E(VDW )=45.445 E(ELEC)=88.440 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=9.203 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12001.023 E(kin)=9563.528 temperature=351.643 | | Etotal =-21564.551 grad(E)=28.791 E(BOND)=3298.839 E(ANGL)=2519.664 | | E(DIHE)=3931.061 E(IMPR)=511.077 E(VDW )=1308.057 E(ELEC)=-33216.999 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=68.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.758 E(kin)=68.328 temperature=2.512 | | Etotal =237.419 grad(E)=0.240 E(BOND)=56.807 E(ANGL)=57.869 | | E(DIHE)=11.916 E(IMPR)=34.646 E(VDW )=76.203 E(ELEC)=185.510 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=7.618 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12387.525 E(kin)=9495.281 temperature=349.134 | | Etotal =-21882.807 grad(E)=28.700 E(BOND)=3307.344 E(ANGL)=2481.347 | | E(DIHE)=3904.764 E(IMPR)=498.704 E(VDW )=1277.221 E(ELEC)=-33443.993 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=72.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12381.330 E(kin)=9528.682 temperature=350.362 | | Etotal =-21910.012 grad(E)=28.500 E(BOND)=3265.560 E(ANGL)=2475.311 | | E(DIHE)=3929.290 E(IMPR)=492.834 E(VDW )=1414.198 E(ELEC)=-33564.350 | | E(HARM)=0.000 E(CDIH)=14.278 E(NCS )=0.000 E(NOE )=62.867 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.905 E(kin)=45.265 temperature=1.664 | | Etotal =44.564 grad(E)=0.138 E(BOND)=51.406 E(ANGL)=40.688 | | E(DIHE)=14.242 E(IMPR)=18.687 E(VDW )=55.561 E(ELEC)=64.284 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=6.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12096.100 E(kin)=9554.817 temperature=351.323 | | Etotal =-21650.916 grad(E)=28.719 E(BOND)=3290.519 E(ANGL)=2508.575 | | E(DIHE)=3930.618 E(IMPR)=506.516 E(VDW )=1334.592 E(ELEC)=-33303.837 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=67.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=288.315 E(kin)=65.126 temperature=2.395 | | Etotal =255.243 grad(E)=0.253 E(BOND)=57.346 E(ANGL)=57.396 | | E(DIHE)=12.561 E(IMPR)=32.403 E(VDW )=85.084 E(ELEC)=222.409 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=7.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00572 -0.03902 0.00854 ang. mom. [amu A/ps] : 54163.24783 145740.88451-326315.17542 kin. ener. [Kcal/mol] : 0.88748 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-12799.309 E(kin)=8862.209 temperature=325.856 | | Etotal =-21661.518 grad(E)=28.735 E(BOND)=3257.363 E(ANGL)=2553.136 | | E(DIHE)=3904.764 E(IMPR)=698.185 E(VDW )=1277.221 E(ELEC)=-33443.993 | | E(HARM)=0.000 E(CDIH)=19.342 E(NCS )=0.000 E(NOE )=72.464 | | 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 1121708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13599.691 E(kin)=8949.181 temperature=329.054 | | Etotal =-22548.872 grad(E)=27.514 E(BOND)=3059.493 E(ANGL)=2331.046 | | E(DIHE)=3933.146 E(IMPR)=486.795 E(VDW )=1501.829 E(ELEC)=-33945.801 | | E(HARM)=0.000 E(CDIH)=15.302 E(NCS )=0.000 E(NOE )=69.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13312.602 E(kin)=8937.758 temperature=328.634 | | Etotal =-22250.360 grad(E)=28.100 E(BOND)=3160.922 E(ANGL)=2433.888 | | E(DIHE)=3917.072 E(IMPR)=540.148 E(VDW )=1354.817 E(ELEC)=-33738.654 | | E(HARM)=0.000 E(CDIH)=17.739 E(NCS )=0.000 E(NOE )=63.707 | | 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)=251.253 E(kin)=69.423 temperature=2.553 | | Etotal =208.851 grad(E)=0.271 E(BOND)=56.914 E(ANGL)=44.777 | | E(DIHE)=10.313 E(IMPR)=46.204 E(VDW )=74.807 E(ELEC)=185.702 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=6.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1121251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13765.840 E(kin)=8882.688 temperature=326.609 | | Etotal =-22648.528 grad(E)=27.670 E(BOND)=3122.038 E(ANGL)=2383.607 | | E(DIHE)=3908.124 E(IMPR)=505.949 E(VDW )=1439.513 E(ELEC)=-34090.832 | | E(HARM)=0.000 E(CDIH)=20.618 E(NCS )=0.000 E(NOE )=62.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13681.327 E(kin)=8858.252 temperature=325.711 | | Etotal =-22539.579 grad(E)=27.814 E(BOND)=3116.692 E(ANGL)=2366.073 | | E(DIHE)=3941.340 E(IMPR)=496.734 E(VDW )=1419.267 E(ELEC)=-33963.397 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=71.923 | | 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)=36.066 E(kin)=44.004 temperature=1.618 | | Etotal =56.650 grad(E)=0.138 E(BOND)=53.980 E(ANGL)=27.656 | | E(DIHE)=17.682 E(IMPR)=15.927 E(VDW )=38.506 E(ELEC)=72.843 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=8.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13496.964 E(kin)=8898.005 temperature=327.172 | | Etotal =-22394.969 grad(E)=27.957 E(BOND)=3138.807 E(ANGL)=2399.980 | | E(DIHE)=3929.206 E(IMPR)=518.441 E(VDW )=1387.042 E(ELEC)=-33851.025 | | E(HARM)=0.000 E(CDIH)=14.764 E(NCS )=0.000 E(NOE )=67.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.301 E(kin)=70.415 temperature=2.589 | | Etotal =210.537 grad(E)=0.258 E(BOND)=59.713 E(ANGL)=50.345 | | E(DIHE)=18.887 E(IMPR)=40.810 E(VDW )=67.660 E(ELEC)=180.342 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=8.515 | | 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 1121867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13897.027 E(kin)=8819.506 temperature=324.286 | | Etotal =-22716.533 grad(E)=27.701 E(BOND)=3116.134 E(ANGL)=2376.427 | | E(DIHE)=3920.754 E(IMPR)=498.687 E(VDW )=1488.204 E(ELEC)=-34210.684 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=76.877 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13863.319 E(kin)=8853.705 temperature=325.543 | | Etotal =-22717.023 grad(E)=27.680 E(BOND)=3115.384 E(ANGL)=2366.138 | | E(DIHE)=3910.536 E(IMPR)=489.627 E(VDW )=1442.480 E(ELEC)=-34127.512 | | E(HARM)=0.000 E(CDIH)=18.450 E(NCS )=0.000 E(NOE )=67.875 | | 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)=41.047 E(kin)=47.001 temperature=1.728 | | Etotal =49.851 grad(E)=0.164 E(BOND)=50.903 E(ANGL)=35.915 | | E(DIHE)=10.741 E(IMPR)=17.339 E(VDW )=18.945 E(ELEC)=62.941 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=7.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13619.082 E(kin)=8883.238 temperature=326.629 | | Etotal =-22502.321 grad(E)=27.865 E(BOND)=3130.999 E(ANGL)=2388.699 | | E(DIHE)=3922.983 E(IMPR)=508.836 E(VDW )=1405.522 E(ELEC)=-33943.188 | | E(HARM)=0.000 E(CDIH)=15.993 E(NCS )=0.000 E(NOE )=67.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=272.990 E(kin)=66.918 temperature=2.461 | | Etotal =231.144 grad(E)=0.265 E(BOND)=57.989 E(ANGL)=48.726 | | E(DIHE)=18.808 E(IMPR)=37.350 E(VDW )=62.085 E(ELEC)=199.976 | | E(HARM)=0.000 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=8.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1124559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13978.941 E(kin)=8857.861 temperature=325.696 | | Etotal =-22836.802 grad(E)=27.765 E(BOND)=3117.599 E(ANGL)=2371.054 | | E(DIHE)=3932.243 E(IMPR)=464.033 E(VDW )=1420.833 E(ELEC)=-34214.253 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=55.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13907.983 E(kin)=8851.079 temperature=325.447 | | Etotal =-22759.062 grad(E)=27.631 E(BOND)=3104.277 E(ANGL)=2368.933 | | E(DIHE)=3933.237 E(IMPR)=478.147 E(VDW )=1436.188 E(ELEC)=-34164.338 | | E(HARM)=0.000 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=69.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.776 E(kin)=42.170 temperature=1.551 | | Etotal =66.007 grad(E)=0.199 E(BOND)=49.580 E(ANGL)=27.560 | | E(DIHE)=12.742 E(IMPR)=21.136 E(VDW )=26.532 E(ELEC)=60.205 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=8.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13691.308 E(kin)=8875.199 temperature=326.334 | | Etotal =-22566.506 grad(E)=27.806 E(BOND)=3124.319 E(ANGL)=2383.758 | | E(DIHE)=3925.546 E(IMPR)=501.164 E(VDW )=1413.188 E(ELEC)=-33998.475 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=68.289 | | 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 200 steps ----------------------- | E(kin)+E(total)=268.408 E(kin)=63.222 temperature=2.325 | | Etotal =231.342 grad(E)=0.270 E(BOND)=57.188 E(ANGL)=45.209 | | E(DIHE)=18.045 E(IMPR)=36.532 E(VDW )=56.949 E(ELEC)=200.173 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=8.167 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.01223 0.01684 -0.00980 ang. mom. [amu A/ps] : -36316.36668 37137.14931 60305.49369 kin. ener. [Kcal/mol] : 0.28846 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-14407.573 E(kin)=8225.529 temperature=302.446 | | Etotal =-22633.101 grad(E)=27.916 E(BOND)=3070.748 E(ANGL)=2439.993 | | E(DIHE)=3932.243 E(IMPR)=645.645 E(VDW )=1420.833 E(ELEC)=-34214.253 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=55.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1129117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15189.171 E(kin)=8275.562 temperature=304.286 | | Etotal =-23464.733 grad(E)=26.958 E(BOND)=2939.762 E(ANGL)=2133.364 | | E(DIHE)=3919.501 E(IMPR)=469.023 E(VDW )=1481.068 E(ELEC)=-34507.207 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=85.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14903.930 E(kin)=8256.059 temperature=303.568 | | Etotal =-23159.990 grad(E)=27.285 E(BOND)=3016.540 E(ANGL)=2263.126 | | E(DIHE)=3932.483 E(IMPR)=478.059 E(VDW )=1419.592 E(ELEC)=-34353.268 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=68.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.443 E(kin)=66.083 temperature=2.430 | | Etotal =170.688 grad(E)=0.222 E(BOND)=48.554 E(ANGL)=52.187 | | E(DIHE)=11.070 E(IMPR)=34.445 E(VDW )=40.546 E(ELEC)=120.709 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15387.438 E(kin)=8241.289 temperature=303.025 | | Etotal =-23628.727 grad(E)=26.917 E(BOND)=2950.555 E(ANGL)=2140.995 | | E(DIHE)=3942.655 E(IMPR)=441.076 E(VDW )=1619.945 E(ELEC)=-34801.335 | | E(HARM)=0.000 E(CDIH)=9.854 E(NCS )=0.000 E(NOE )=67.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15300.347 E(kin)=8182.269 temperature=300.855 | | Etotal =-23482.616 grad(E)=26.985 E(BOND)=2989.738 E(ANGL)=2193.896 | | E(DIHE)=3929.583 E(IMPR)=450.672 E(VDW )=1550.743 E(ELEC)=-34676.979 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=64.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.900 E(kin)=34.455 temperature=1.267 | | Etotal =65.566 grad(E)=0.124 E(BOND)=40.959 E(ANGL)=31.812 | | E(DIHE)=7.880 E(IMPR)=18.281 E(VDW )=49.030 E(ELEC)=96.664 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15102.139 E(kin)=8219.164 temperature=302.212 | | Etotal =-23321.303 grad(E)=27.135 E(BOND)=3003.139 E(ANGL)=2228.511 | | E(DIHE)=3931.033 E(IMPR)=464.366 E(VDW )=1485.168 E(ELEC)=-34515.124 | | E(HARM)=0.000 E(CDIH)=15.478 E(NCS )=0.000 E(NOE )=66.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=251.713 E(kin)=64.330 temperature=2.365 | | Etotal =206.733 grad(E)=0.234 E(BOND)=46.874 E(ANGL)=55.371 | | E(DIHE)=9.717 E(IMPR)=30.787 E(VDW )=79.524 E(ELEC)=195.332 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1134079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15541.231 E(kin)=8178.423 temperature=300.714 | | Etotal =-23719.653 grad(E)=26.744 E(BOND)=2918.693 E(ANGL)=2149.646 | | E(DIHE)=3922.892 E(IMPR)=427.710 E(VDW )=1710.735 E(ELEC)=-34933.502 | | E(HARM)=0.000 E(CDIH)=17.529 E(NCS )=0.000 E(NOE )=66.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15479.694 E(kin)=8176.216 temperature=300.633 | | Etotal =-23655.911 grad(E)=26.851 E(BOND)=2960.793 E(ANGL)=2157.276 | | E(DIHE)=3939.675 E(IMPR)=435.064 E(VDW )=1717.936 E(ELEC)=-34953.409 | | E(HARM)=0.000 E(CDIH)=15.724 E(NCS )=0.000 E(NOE )=71.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.089 E(kin)=30.068 temperature=1.106 | | Etotal =41.802 grad(E)=0.091 E(BOND)=41.576 E(ANGL)=22.771 | | E(DIHE)=7.589 E(IMPR)=8.510 E(VDW )=37.004 E(ELEC)=50.729 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15227.991 E(kin)=8204.848 temperature=301.685 | | Etotal =-23432.839 grad(E)=27.040 E(BOND)=2989.024 E(ANGL)=2204.766 | | E(DIHE)=3933.913 E(IMPR)=454.599 E(VDW )=1562.757 E(ELEC)=-34661.219 | | E(HARM)=0.000 E(CDIH)=15.560 E(NCS )=0.000 E(NOE )=67.761 | | 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)=272.674 E(kin)=58.908 temperature=2.166 | | Etotal =232.283 grad(E)=0.239 E(BOND)=49.391 E(ANGL)=57.831 | | E(DIHE)=9.937 E(IMPR)=29.100 E(VDW )=129.278 E(ELEC)=262.644 | | E(HARM)=0.000 E(CDIH)=3.595 E(NCS )=0.000 E(NOE )=7.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1139469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15759.896 E(kin)=8201.158 temperature=301.550 | | Etotal =-23961.054 grad(E)=26.754 E(BOND)=2946.762 E(ANGL)=2171.999 | | E(DIHE)=3904.003 E(IMPR)=468.036 E(VDW )=1653.522 E(ELEC)=-35181.187 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=56.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15663.874 E(kin)=8187.442 temperature=301.045 | | Etotal =-23851.317 grad(E)=26.701 E(BOND)=2952.252 E(ANGL)=2176.508 | | E(DIHE)=3920.463 E(IMPR)=452.973 E(VDW )=1664.876 E(ELEC)=-35101.031 | | E(HARM)=0.000 E(CDIH)=15.149 E(NCS )=0.000 E(NOE )=67.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.491 E(kin)=31.225 temperature=1.148 | | Etotal =72.865 grad(E)=0.111 E(BOND)=25.206 E(ANGL)=22.599 | | E(DIHE)=10.162 E(IMPR)=14.861 E(VDW )=27.614 E(ELEC)=70.992 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=6.673 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15336.962 E(kin)=8200.497 temperature=301.525 | | Etotal =-23537.458 grad(E)=26.956 E(BOND)=2979.831 E(ANGL)=2197.702 | | E(DIHE)=3930.551 E(IMPR)=454.192 E(VDW )=1588.287 E(ELEC)=-34771.172 | | E(HARM)=0.000 E(CDIH)=15.457 E(NCS )=0.000 E(NOE )=67.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=304.351 E(kin)=53.881 temperature=1.981 | | Etotal =273.184 grad(E)=0.260 E(BOND)=47.349 E(ANGL)=52.780 | | E(DIHE)=11.567 E(IMPR)=26.284 E(VDW )=121.163 E(ELEC)=298.773 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=7.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.01973 0.03580 -0.02681 ang. mom. [amu A/ps] : 521798.79955 319747.31215-173408.15385 kin. ener. [Kcal/mol] : 1.30295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-16361.776 E(kin)=7427.826 temperature=273.115 | | Etotal =-23789.602 grad(E)=26.970 E(BOND)=2904.196 E(ANGL)=2237.670 | | E(DIHE)=3904.003 E(IMPR)=616.383 E(VDW )=1653.522 E(ELEC)=-35181.187 | | E(HARM)=0.000 E(CDIH)=19.661 E(NCS )=0.000 E(NOE )=56.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1143835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17032.671 E(kin)=7555.094 temperature=277.795 | | Etotal =-24587.765 grad(E)=25.850 E(BOND)=2738.255 E(ANGL)=2050.040 | | E(DIHE)=3935.379 E(IMPR)=422.928 E(VDW )=1711.373 E(ELEC)=-35530.184 | | E(HARM)=0.000 E(CDIH)=13.104 E(NCS )=0.000 E(NOE )=71.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16739.669 E(kin)=7563.423 temperature=278.101 | | Etotal =-24303.091 grad(E)=26.042 E(BOND)=2841.908 E(ANGL)=2071.998 | | E(DIHE)=3932.710 E(IMPR)=446.170 E(VDW )=1682.117 E(ELEC)=-35354.771 | | E(HARM)=0.000 E(CDIH)=15.601 E(NCS )=0.000 E(NOE )=61.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.658 E(kin)=41.862 temperature=1.539 | | Etotal =175.308 grad(E)=0.234 E(BOND)=44.335 E(ANGL)=52.642 | | E(DIHE)=8.833 E(IMPR)=35.290 E(VDW )=25.169 E(ELEC)=116.146 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=4.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1143657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17275.439 E(kin)=7481.779 temperature=275.099 | | Etotal =-24757.218 grad(E)=25.617 E(BOND)=2736.388 E(ANGL)=1999.986 | | E(DIHE)=3930.885 E(IMPR)=420.025 E(VDW )=1698.640 E(ELEC)=-35626.415 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=69.408 | | 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)=-17195.184 E(kin)=7506.417 temperature=276.005 | | Etotal =-24701.601 grad(E)=25.670 E(BOND)=2799.498 E(ANGL)=1990.666 | | E(DIHE)=3935.843 E(IMPR)=419.852 E(VDW )=1766.878 E(ELEC)=-35704.930 | | E(HARM)=0.000 E(CDIH)=13.685 E(NCS )=0.000 E(NOE )=76.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.327 E(kin)=34.480 temperature=1.268 | | Etotal =48.793 grad(E)=0.120 E(BOND)=37.417 E(ANGL)=19.478 | | E(DIHE)=7.189 E(IMPR)=10.564 E(VDW )=31.341 E(ELEC)=62.403 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=3.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16967.426 E(kin)=7534.920 temperature=277.053 | | Etotal =-24502.346 grad(E)=25.856 E(BOND)=2820.703 E(ANGL)=2031.332 | | E(DIHE)=3934.277 E(IMPR)=433.011 E(VDW )=1724.497 E(ELEC)=-35529.851 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=69.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.754 E(kin)=47.781 temperature=1.757 | | Etotal =237.190 grad(E)=0.263 E(BOND)=46.179 E(ANGL)=56.824 | | E(DIHE)=8.204 E(IMPR)=29.183 E(VDW )=51.029 E(ELEC)=198.356 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=9.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1146017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17214.490 E(kin)=7383.652 temperature=271.491 | | Etotal =-24598.142 grad(E)=25.740 E(BOND)=2770.963 E(ANGL)=2018.506 | | E(DIHE)=3925.798 E(IMPR)=407.785 E(VDW )=1790.547 E(ELEC)=-35591.517 | | E(HARM)=0.000 E(CDIH)=13.939 E(NCS )=0.000 E(NOE )=65.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17253.767 E(kin)=7469.165 temperature=274.635 | | Etotal =-24722.933 grad(E)=25.609 E(BOND)=2795.436 E(ANGL)=1994.678 | | E(DIHE)=3936.581 E(IMPR)=411.777 E(VDW )=1763.967 E(ELEC)=-35708.271 | | E(HARM)=0.000 E(CDIH)=14.968 E(NCS )=0.000 E(NOE )=67.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.878 E(kin)=38.664 temperature=1.422 | | Etotal =43.244 grad(E)=0.108 E(BOND)=49.971 E(ANGL)=31.730 | | E(DIHE)=7.847 E(IMPR)=12.176 E(VDW )=40.251 E(ELEC)=60.294 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=4.667 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17062.873 E(kin)=7513.002 temperature=276.247 | | Etotal =-24575.875 grad(E)=25.774 E(BOND)=2812.281 E(ANGL)=2019.114 | | E(DIHE)=3935.045 E(IMPR)=425.933 E(VDW )=1737.654 E(ELEC)=-35589.324 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=68.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=257.165 E(kin)=54.600 temperature=2.008 | | Etotal =221.230 grad(E)=0.252 E(BOND)=48.948 E(ANGL)=52.790 | | E(DIHE)=8.159 E(IMPR)=26.784 E(VDW )=51.208 E(ELEC)=185.785 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=7.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1148985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17312.096 E(kin)=7488.732 temperature=275.354 | | Etotal =-24800.828 grad(E)=25.811 E(BOND)=2741.276 E(ANGL)=2026.255 | | E(DIHE)=3933.108 E(IMPR)=421.982 E(VDW )=1736.828 E(ELEC)=-35750.178 | | E(HARM)=0.000 E(CDIH)=21.924 E(NCS )=0.000 E(NOE )=67.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17238.308 E(kin)=7494.887 temperature=275.581 | | Etotal =-24733.195 grad(E)=25.646 E(BOND)=2798.155 E(ANGL)=2009.076 | | E(DIHE)=3931.642 E(IMPR)=411.573 E(VDW )=1735.725 E(ELEC)=-35695.892 | | E(HARM)=0.000 E(CDIH)=14.981 E(NCS )=0.000 E(NOE )=61.544 | | 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)=42.551 E(kin)=40.162 temperature=1.477 | | Etotal =61.687 grad(E)=0.188 E(BOND)=42.720 E(ANGL)=30.657 | | E(DIHE)=6.654 E(IMPR)=16.443 E(VDW )=27.292 E(ELEC)=50.006 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=3.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17106.732 E(kin)=7508.473 temperature=276.080 | | Etotal =-24615.205 grad(E)=25.742 E(BOND)=2808.749 E(ANGL)=2016.605 | | E(DIHE)=3934.194 E(IMPR)=422.343 E(VDW )=1737.172 E(ELEC)=-35615.966 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=66.889 | | 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)=236.270 E(kin)=51.967 temperature=1.911 | | Etotal =205.667 grad(E)=0.244 E(BOND)=47.860 E(ANGL)=48.415 | | E(DIHE)=7.948 E(IMPR)=25.383 E(VDW )=46.407 E(ELEC)=169.238 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=7.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00978 0.01800 -0.03274 ang. mom. [amu A/ps] :-137226.28551-278014.66689 144367.62519 kin. ener. [Kcal/mol] : 0.81296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-17861.682 E(kin)=6781.372 temperature=249.345 | | Etotal =-24643.054 grad(E)=26.139 E(BOND)=2703.128 E(ANGL)=2087.023 | | E(DIHE)=3933.108 E(IMPR)=557.135 E(VDW )=1736.828 E(ELEC)=-35750.178 | | E(HARM)=0.000 E(CDIH)=21.924 E(NCS )=0.000 E(NOE )=67.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1152068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18505.005 E(kin)=6827.998 temperature=251.060 | | Etotal =-25333.003 grad(E)=25.073 E(BOND)=2620.721 E(ANGL)=1947.145 | | E(DIHE)=3924.254 E(IMPR)=407.842 E(VDW )=1766.115 E(ELEC)=-36083.263 | | E(HARM)=0.000 E(CDIH)=13.726 E(NCS )=0.000 E(NOE )=70.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18286.299 E(kin)=6878.075 temperature=252.901 | | Etotal =-25164.374 grad(E)=25.054 E(BOND)=2698.475 E(ANGL)=1914.538 | | E(DIHE)=3934.472 E(IMPR)=400.586 E(VDW )=1729.451 E(ELEC)=-35922.019 | | E(HARM)=0.000 E(CDIH)=13.981 E(NCS )=0.000 E(NOE )=66.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.561 E(kin)=57.003 temperature=2.096 | | Etotal =148.840 grad(E)=0.285 E(BOND)=50.932 E(ANGL)=43.457 | | E(DIHE)=9.221 E(IMPR)=30.863 E(VDW )=32.503 E(ELEC)=102.467 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=4.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18771.384 E(kin)=6792.203 temperature=249.744 | | Etotal =-25563.587 grad(E)=24.665 E(BOND)=2608.094 E(ANGL)=1827.873 | | E(DIHE)=3931.222 E(IMPR)=376.838 E(VDW )=1934.920 E(ELEC)=-36335.245 | | E(HARM)=0.000 E(CDIH)=25.258 E(NCS )=0.000 E(NOE )=67.452 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18656.427 E(kin)=6830.523 temperature=251.153 | | Etotal =-25486.950 grad(E)=24.722 E(BOND)=2671.440 E(ANGL)=1869.727 | | E(DIHE)=3920.688 E(IMPR)=400.928 E(VDW )=1840.589 E(ELEC)=-36274.865 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=68.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.528 E(kin)=39.119 temperature=1.438 | | Etotal =74.459 grad(E)=0.175 E(BOND)=52.069 E(ANGL)=32.552 | | E(DIHE)=8.511 E(IMPR)=9.283 E(VDW )=49.518 E(ELEC)=80.290 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=3.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18471.363 E(kin)=6854.299 temperature=252.027 | | Etotal =-25325.662 grad(E)=24.888 E(BOND)=2684.957 E(ANGL)=1892.132 | | E(DIHE)=3927.580 E(IMPR)=400.757 E(VDW )=1785.020 E(ELEC)=-36098.442 | | E(HARM)=0.000 E(CDIH)=15.175 E(NCS )=0.000 E(NOE )=67.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.787 E(kin)=54.361 temperature=1.999 | | Etotal =199.656 grad(E)=0.289 E(BOND)=53.248 E(ANGL)=44.453 | | E(DIHE)=11.235 E(IMPR)=22.790 E(VDW )=69.585 E(ELEC)=198.993 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=3.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1153842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18901.570 E(kin)=6783.066 temperature=249.408 | | Etotal =-25684.636 grad(E)=24.656 E(BOND)=2634.830 E(ANGL)=1820.668 | | E(DIHE)=3932.588 E(IMPR)=394.533 E(VDW )=1948.105 E(ELEC)=-36485.128 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=57.433 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18843.163 E(kin)=6814.988 temperature=250.581 | | Etotal =-25658.151 grad(E)=24.557 E(BOND)=2654.253 E(ANGL)=1834.219 | | E(DIHE)=3936.989 E(IMPR)=393.604 E(VDW )=1946.503 E(ELEC)=-36498.344 | | E(HARM)=0.000 E(CDIH)=13.745 E(NCS )=0.000 E(NOE )=60.881 | | 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)=65.638 E(kin)=37.000 temperature=1.360 | | Etotal =71.632 grad(E)=0.148 E(BOND)=47.761 E(ANGL)=24.807 | | E(DIHE)=11.322 E(IMPR)=11.519 E(VDW )=21.920 E(ELEC)=72.132 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18595.296 E(kin)=6841.196 temperature=251.545 | | Etotal =-25436.492 grad(E)=24.778 E(BOND)=2674.723 E(ANGL)=1872.828 | | E(DIHE)=3930.716 E(IMPR)=398.373 E(VDW )=1838.848 E(ELEC)=-36231.743 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=65.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.902 E(kin)=52.629 temperature=1.935 | | Etotal =229.895 grad(E)=0.296 E(BOND)=53.480 E(ANGL)=47.622 | | E(DIHE)=12.106 E(IMPR)=20.046 E(VDW )=95.828 E(ELEC)=252.331 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=4.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1156324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19013.515 E(kin)=6842.790 temperature=251.604 | | Etotal =-25856.305 grad(E)=24.439 E(BOND)=2674.735 E(ANGL)=1831.748 | | E(DIHE)=3929.203 E(IMPR)=407.065 E(VDW )=1872.318 E(ELEC)=-36634.646 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=50.693 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18927.618 E(kin)=6814.233 temperature=250.554 | | Etotal =-25741.851 grad(E)=24.499 E(BOND)=2644.573 E(ANGL)=1843.822 | | E(DIHE)=3932.920 E(IMPR)=386.950 E(VDW )=1899.373 E(ELEC)=-36523.411 | | E(HARM)=0.000 E(CDIH)=13.507 E(NCS )=0.000 E(NOE )=60.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.989 E(kin)=38.718 temperature=1.424 | | Etotal =66.054 grad(E)=0.197 E(BOND)=42.004 E(ANGL)=25.939 | | E(DIHE)=5.021 E(IMPR)=15.728 E(VDW )=22.600 E(ELEC)=54.563 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18678.376 E(kin)=6834.455 temperature=251.297 | | Etotal =-25512.831 grad(E)=24.708 E(BOND)=2667.185 E(ANGL)=1865.576 | | E(DIHE)=3931.267 E(IMPR)=395.517 E(VDW )=1853.979 E(ELEC)=-36304.660 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=63.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.551 E(kin)=50.877 temperature=1.871 | | Etotal =241.274 grad(E)=0.300 E(BOND)=52.503 E(ANGL)=45.021 | | E(DIHE)=10.823 E(IMPR)=19.690 E(VDW )=87.760 E(ELEC)=253.867 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.02696 -0.01764 -0.02109 ang. mom. [amu A/ps] :-325801.11865-261087.27021 44852.69578 kin. ener. [Kcal/mol] : 0.80853 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-19564.551 E(kin)=6143.860 temperature=225.905 | | Etotal =-25708.410 grad(E)=24.970 E(BOND)=2637.116 E(ANGL)=1889.543 | | E(DIHE)=3929.203 E(IMPR)=534.784 E(VDW )=1872.318 E(ELEC)=-36634.646 | | E(HARM)=0.000 E(CDIH)=12.579 E(NCS )=0.000 E(NOE )=50.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20277.018 E(kin)=6186.596 temperature=227.476 | | Etotal =-26463.615 grad(E)=23.798 E(BOND)=2513.611 E(ANGL)=1703.752 | | E(DIHE)=3926.642 E(IMPR)=372.763 E(VDW )=1909.914 E(ELEC)=-36962.138 | | E(HARM)=0.000 E(CDIH)=13.706 E(NCS )=0.000 E(NOE )=58.135 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19993.583 E(kin)=6206.802 temperature=228.219 | | Etotal =-26200.385 grad(E)=24.068 E(BOND)=2544.325 E(ANGL)=1750.592 | | E(DIHE)=3932.060 E(IMPR)=404.388 E(VDW )=1788.223 E(ELEC)=-36696.754 | | E(HARM)=0.000 E(CDIH)=15.673 E(NCS )=0.000 E(NOE )=61.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.316 E(kin)=50.253 temperature=1.848 | | Etotal =185.061 grad(E)=0.277 E(BOND)=38.312 E(ANGL)=46.072 | | E(DIHE)=6.840 E(IMPR)=24.920 E(VDW )=54.038 E(ELEC)=145.053 | | E(HARM)=0.000 E(CDIH)=2.947 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 | ------------------------------------------------------------------------------- NBONDS: found 1160179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20534.883 E(kin)=6133.401 temperature=225.520 | | Etotal =-26668.283 grad(E)=23.633 E(BOND)=2475.783 E(ANGL)=1674.020 | | E(DIHE)=3929.418 E(IMPR)=370.335 E(VDW )=2181.869 E(ELEC)=-37388.606 | | E(HARM)=0.000 E(CDIH)=20.954 E(NCS )=0.000 E(NOE )=67.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20417.194 E(kin)=6149.793 temperature=226.123 | | Etotal =-26566.987 grad(E)=23.687 E(BOND)=2505.100 E(ANGL)=1694.139 | | E(DIHE)=3942.620 E(IMPR)=372.528 E(VDW )=2083.171 E(ELEC)=-37237.885 | | E(HARM)=0.000 E(CDIH)=13.577 E(NCS )=0.000 E(NOE )=59.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.689 E(kin)=33.654 temperature=1.237 | | Etotal =79.823 grad(E)=0.154 E(BOND)=34.684 E(ANGL)=20.983 | | E(DIHE)=9.635 E(IMPR)=11.859 E(VDW )=67.026 E(ELEC)=132.696 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20205.388 E(kin)=6178.297 temperature=227.171 | | Etotal =-26383.686 grad(E)=23.878 E(BOND)=2524.712 E(ANGL)=1722.366 | | E(DIHE)=3937.340 E(IMPR)=388.458 E(VDW )=1935.697 E(ELEC)=-36967.320 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=60.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.676 E(kin)=51.395 temperature=1.890 | | Etotal =232.183 grad(E)=0.294 E(BOND)=41.473 E(ANGL)=45.587 | | E(DIHE)=9.884 E(IMPR)=25.191 E(VDW )=159.546 E(ELEC)=304.187 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=6.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20644.504 E(kin)=6152.055 temperature=226.206 | | Etotal =-26796.559 grad(E)=23.322 E(BOND)=2440.166 E(ANGL)=1674.372 | | E(DIHE)=3921.142 E(IMPR)=346.133 E(VDW )=2152.111 E(ELEC)=-37409.331 | | E(HARM)=0.000 E(CDIH)=12.879 E(NCS )=0.000 E(NOE )=65.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20609.599 E(kin)=6132.372 temperature=225.482 | | Etotal =-26741.970 grad(E)=23.507 E(BOND)=2501.444 E(ANGL)=1688.259 | | E(DIHE)=3929.210 E(IMPR)=366.449 E(VDW )=2170.576 E(ELEC)=-37470.019 | | E(HARM)=0.000 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=59.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.809 E(kin)=27.950 temperature=1.028 | | Etotal =36.807 grad(E)=0.123 E(BOND)=33.432 E(ANGL)=22.488 | | E(DIHE)=6.044 E(IMPR)=10.664 E(VDW )=32.187 E(ELEC)=35.343 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=6.225 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-20340.125 E(kin)=6162.989 temperature=226.608 | | Etotal =-26503.114 grad(E)=23.754 E(BOND)=2516.956 E(ANGL)=1710.997 | | E(DIHE)=3934.630 E(IMPR)=381.122 E(VDW )=2013.990 E(ELEC)=-37134.886 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=59.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=288.775 E(kin)=49.901 temperature=1.835 | | Etotal =254.788 grad(E)=0.306 E(BOND)=40.492 E(ANGL)=42.574 | | E(DIHE)=9.591 E(IMPR)=23.845 E(VDW )=171.973 E(ELEC)=343.890 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=6.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1164778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20705.168 E(kin)=6053.473 temperature=222.581 | | Etotal =-26758.641 grad(E)=23.647 E(BOND)=2488.409 E(ANGL)=1716.700 | | E(DIHE)=3926.258 E(IMPR)=384.449 E(VDW )=1977.339 E(ELEC)=-37316.222 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=53.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20674.148 E(kin)=6125.659 temperature=225.235 | | Etotal =-26799.807 grad(E)=23.433 E(BOND)=2488.016 E(ANGL)=1668.557 | | E(DIHE)=3932.491 E(IMPR)=354.276 E(VDW )=2020.639 E(ELEC)=-37337.841 | | E(HARM)=0.000 E(CDIH)=12.608 E(NCS )=0.000 E(NOE )=61.446 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.717 E(kin)=30.308 temperature=1.114 | | Etotal =38.136 grad(E)=0.164 E(BOND)=30.083 E(ANGL)=26.304 | | E(DIHE)=6.641 E(IMPR)=16.482 E(VDW )=59.738 E(ELEC)=48.850 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=4.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20423.631 E(kin)=6153.656 temperature=226.265 | | Etotal =-26577.287 grad(E)=23.674 E(BOND)=2509.721 E(ANGL)=1700.387 | | E(DIHE)=3934.095 E(IMPR)=374.411 E(VDW )=2015.652 E(ELEC)=-37185.625 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=60.344 | | 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 200 steps ----------------------- | E(kin)+E(total)=289.164 E(kin)=48.564 temperature=1.786 | | Etotal =256.040 grad(E)=0.310 E(BOND)=40.162 E(ANGL)=43.244 | | E(DIHE)=8.993 E(IMPR)=25.090 E(VDW )=151.926 E(ELEC)=311.472 | | E(HARM)=0.000 E(CDIH)=2.918 E(NCS )=0.000 E(NOE )=5.874 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.00115 -0.00019 -0.00506 ang. mom. [amu A/ps] : 199966.67519 196142.92361-174797.62161 kin. ener. [Kcal/mol] : 0.01468 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-21233.064 E(kin)=5473.496 temperature=201.256 | | Etotal =-26706.560 grad(E)=23.781 E(BOND)=2454.543 E(ANGL)=1771.684 | | E(DIHE)=3926.258 E(IMPR)=415.412 E(VDW )=1977.339 E(ELEC)=-37316.222 | | E(HARM)=0.000 E(CDIH)=11.070 E(NCS )=0.000 E(NOE )=53.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21996.109 E(kin)=5500.915 temperature=202.264 | | Etotal =-27497.024 grad(E)=22.560 E(BOND)=2345.618 E(ANGL)=1582.251 | | E(DIHE)=3923.566 E(IMPR)=327.791 E(VDW )=2122.631 E(ELEC)=-37879.543 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=64.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21713.158 E(kin)=5532.472 temperature=203.424 | | Etotal =-27245.630 grad(E)=22.759 E(BOND)=2368.006 E(ANGL)=1600.220 | | E(DIHE)=3921.850 E(IMPR)=346.765 E(VDW )=2059.189 E(ELEC)=-37618.429 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=62.608 | | 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 50 steps ----------------------- | E(kin)+E(total)=227.958 E(kin)=49.408 temperature=1.817 | | Etotal =188.452 grad(E)=0.258 E(BOND)=40.157 E(ANGL)=44.134 | | E(DIHE)=5.057 E(IMPR)=15.629 E(VDW )=54.949 E(ELEC)=185.485 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=5.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1168791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22108.535 E(kin)=5432.482 temperature=199.748 | | Etotal =-27541.017 grad(E)=22.338 E(BOND)=2305.953 E(ANGL)=1551.481 | | E(DIHE)=3923.101 E(IMPR)=341.084 E(VDW )=2268.188 E(ELEC)=-38003.847 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=61.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22098.709 E(kin)=5451.477 temperature=200.446 | | Etotal =-27550.187 grad(E)=22.331 E(BOND)=2335.070 E(ANGL)=1559.311 | | E(DIHE)=3921.625 E(IMPR)=329.455 E(VDW )=2191.565 E(ELEC)=-37957.113 | | E(HARM)=0.000 E(CDIH)=11.035 E(NCS )=0.000 E(NOE )=58.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.900 E(kin)=28.905 temperature=1.063 | | Etotal =23.377 grad(E)=0.091 E(BOND)=37.354 E(ANGL)=19.000 | | E(DIHE)=7.775 E(IMPR)=7.899 E(VDW )=41.222 E(ELEC)=55.618 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=4.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21905.934 E(kin)=5491.975 temperature=201.935 | | Etotal =-27397.908 grad(E)=22.545 E(BOND)=2351.538 E(ANGL)=1579.765 | | E(DIHE)=3921.737 E(IMPR)=338.110 E(VDW )=2125.377 E(ELEC)=-37787.771 | | E(HARM)=0.000 E(CDIH)=12.599 E(NCS )=0.000 E(NOE )=60.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.175 E(kin)=57.257 temperature=2.105 | | Etotal =203.025 grad(E)=0.288 E(BOND)=42.132 E(ANGL)=39.659 | | E(DIHE)=6.559 E(IMPR)=15.107 E(VDW )=82.099 E(ELEC)=217.774 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1171874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22205.034 E(kin)=5484.264 temperature=201.652 | | Etotal =-27689.298 grad(E)=21.972 E(BOND)=2283.336 E(ANGL)=1536.951 | | E(DIHE)=3909.857 E(IMPR)=315.543 E(VDW )=2181.420 E(ELEC)=-37986.523 | | E(HARM)=0.000 E(CDIH)=16.427 E(NCS )=0.000 E(NOE )=53.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22176.514 E(kin)=5451.464 temperature=200.446 | | Etotal =-27627.979 grad(E)=22.235 E(BOND)=2329.011 E(ANGL)=1535.725 | | E(DIHE)=3914.713 E(IMPR)=327.398 E(VDW )=2256.529 E(ELEC)=-38058.900 | | E(HARM)=0.000 E(CDIH)=11.789 E(NCS )=0.000 E(NOE )=55.755 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.585 E(kin)=26.737 temperature=0.983 | | Etotal =47.435 grad(E)=0.115 E(BOND)=36.317 E(ANGL)=22.649 | | E(DIHE)=4.568 E(IMPR)=11.471 E(VDW )=25.432 E(ELEC)=41.962 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=4.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21996.127 E(kin)=5478.471 temperature=201.439 | | Etotal =-27474.598 grad(E)=22.442 E(BOND)=2344.029 E(ANGL)=1565.085 | | E(DIHE)=3919.396 E(IMPR)=334.539 E(VDW )=2169.094 E(ELEC)=-37878.147 | | E(HARM)=0.000 E(CDIH)=12.329 E(NCS )=0.000 E(NOE )=59.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.696 E(kin)=52.807 temperature=1.942 | | Etotal =199.980 grad(E)=0.285 E(BOND)=41.663 E(ANGL)=40.627 | | E(DIHE)=6.827 E(IMPR)=14.883 E(VDW )=92.366 E(ELEC)=220.317 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1176195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22249.592 E(kin)=5438.134 temperature=199.956 | | Etotal =-27687.726 grad(E)=22.384 E(BOND)=2301.051 E(ANGL)=1526.512 | | E(DIHE)=3920.203 E(IMPR)=345.176 E(VDW )=2247.223 E(ELEC)=-38094.412 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=58.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22245.274 E(kin)=5445.114 temperature=200.212 | | Etotal =-27690.389 grad(E)=22.184 E(BOND)=2319.059 E(ANGL)=1535.745 | | E(DIHE)=3918.167 E(IMPR)=327.524 E(VDW )=2197.472 E(ELEC)=-38060.008 | | E(HARM)=0.000 E(CDIH)=11.799 E(NCS )=0.000 E(NOE )=59.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.954 E(kin)=27.349 temperature=1.006 | | Etotal =29.176 grad(E)=0.123 E(BOND)=29.916 E(ANGL)=16.250 | | E(DIHE)=4.871 E(IMPR)=14.660 E(VDW )=26.321 E(ELEC)=52.048 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=4.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22058.414 E(kin)=5470.132 temperature=201.132 | | Etotal =-27528.546 grad(E)=22.377 E(BOND)=2337.786 E(ANGL)=1557.750 | | E(DIHE)=3919.089 E(IMPR)=332.786 E(VDW )=2176.189 E(ELEC)=-37923.612 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=59.271 | | 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 200 steps ----------------------- | E(kin)+E(total)=237.233 E(kin)=49.870 temperature=1.834 | | Etotal =197.327 grad(E)=0.278 E(BOND)=40.528 E(ANGL)=38.280 | | E(DIHE)=6.416 E(IMPR)=15.136 E(VDW )=81.993 E(ELEC)=208.046 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=5.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00672 0.02372 -0.00161 ang. mom. [amu A/ps] : 444328.71545 97252.95176 220231.43399 kin. ener. [Kcal/mol] : 0.33267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-22874.799 E(kin)=4779.466 temperature=175.737 | | Etotal =-27654.265 grad(E)=22.446 E(BOND)=2270.340 E(ANGL)=1578.120 | | E(DIHE)=3920.203 E(IMPR)=357.740 E(VDW )=2247.223 E(ELEC)=-38094.412 | | E(HARM)=0.000 E(CDIH)=8.136 E(NCS )=0.000 E(NOE )=58.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1180162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23641.915 E(kin)=4808.769 temperature=176.814 | | Etotal =-28450.685 grad(E)=21.053 E(BOND)=2163.464 E(ANGL)=1404.620 | | E(DIHE)=3913.741 E(IMPR)=296.595 E(VDW )=2321.861 E(ELEC)=-38616.226 | | E(HARM)=0.000 E(CDIH)=11.806 E(NCS )=0.000 E(NOE )=53.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23341.970 E(kin)=4853.615 temperature=178.463 | | Etotal =-28195.584 grad(E)=21.241 E(BOND)=2212.173 E(ANGL)=1431.443 | | E(DIHE)=3924.521 E(IMPR)=308.816 E(VDW )=2252.510 E(ELEC)=-38394.950 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=58.868 | | 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)=226.228 E(kin)=46.164 temperature=1.697 | | Etotal =194.401 grad(E)=0.356 E(BOND)=34.516 E(ANGL)=48.152 | | E(DIHE)=8.478 E(IMPR)=15.127 E(VDW )=51.853 E(ELEC)=173.657 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=1.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23784.050 E(kin)=4807.252 temperature=176.759 | | Etotal =-28591.302 grad(E)=20.579 E(BOND)=2165.185 E(ANGL)=1374.052 | | E(DIHE)=3918.903 E(IMPR)=295.732 E(VDW )=2381.200 E(ELEC)=-38797.721 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=59.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23731.824 E(kin)=4775.686 temperature=175.598 | | Etotal =-28507.510 grad(E)=20.804 E(BOND)=2178.154 E(ANGL)=1371.429 | | E(DIHE)=3919.090 E(IMPR)=299.844 E(VDW )=2378.827 E(ELEC)=-38726.263 | | E(HARM)=0.000 E(CDIH)=11.953 E(NCS )=0.000 E(NOE )=59.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.233 E(kin)=33.541 temperature=1.233 | | Etotal =44.546 grad(E)=0.239 E(BOND)=35.219 E(ANGL)=28.443 | | E(DIHE)=4.155 E(IMPR)=7.540 E(VDW )=25.718 E(ELEC)=57.042 | | E(HARM)=0.000 E(CDIH)=1.300 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23536.897 E(kin)=4814.650 temperature=177.031 | | Etotal =-28351.547 grad(E)=21.023 E(BOND)=2195.163 E(ANGL)=1401.436 | | E(DIHE)=3921.805 E(IMPR)=304.330 E(VDW )=2315.668 E(ELEC)=-38560.606 | | E(HARM)=0.000 E(CDIH)=11.493 E(NCS )=0.000 E(NOE )=59.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.322 E(kin)=56.092 temperature=2.062 | | Etotal =210.267 grad(E)=0.374 E(BOND)=38.797 E(ANGL)=49.641 | | E(DIHE)=7.207 E(IMPR)=12.766 E(VDW )=75.260 E(ELEC)=210.113 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1182937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23865.848 E(kin)=4807.791 temperature=176.779 | | Etotal =-28673.640 grad(E)=20.585 E(BOND)=2152.106 E(ANGL)=1360.856 | | E(DIHE)=3923.487 E(IMPR)=302.863 E(VDW )=2317.868 E(ELEC)=-38805.166 | | E(HARM)=0.000 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=61.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23815.332 E(kin)=4769.630 temperature=175.375 | | Etotal =-28584.962 grad(E)=20.741 E(BOND)=2170.694 E(ANGL)=1368.653 | | E(DIHE)=3916.873 E(IMPR)=300.478 E(VDW )=2375.223 E(ELEC)=-38785.275 | | E(HARM)=0.000 E(CDIH)=11.156 E(NCS )=0.000 E(NOE )=57.235 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.626 E(kin)=26.982 temperature=0.992 | | Etotal =35.547 grad(E)=0.182 E(BOND)=26.937 E(ANGL)=23.908 | | E(DIHE)=4.234 E(IMPR)=7.775 E(VDW )=26.048 E(ELEC)=26.421 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=3.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23629.709 E(kin)=4799.643 temperature=176.479 | | Etotal =-28429.352 grad(E)=20.929 E(BOND)=2187.007 E(ANGL)=1390.509 | | E(DIHE)=3920.161 E(IMPR)=303.046 E(VDW )=2335.520 E(ELEC)=-38635.496 | | E(HARM)=0.000 E(CDIH)=11.381 E(NCS )=0.000 E(NOE )=58.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=245.156 E(kin)=52.826 temperature=1.942 | | Etotal =204.947 grad(E)=0.349 E(BOND)=37.127 E(ANGL)=45.521 | | E(DIHE)=6.783 E(IMPR)=11.493 E(VDW )=69.213 E(ELEC)=202.191 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1186588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23942.069 E(kin)=4772.185 temperature=175.469 | | Etotal =-28714.254 grad(E)=20.544 E(BOND)=2106.459 E(ANGL)=1367.196 | | E(DIHE)=3924.287 E(IMPR)=312.514 E(VDW )=2423.842 E(ELEC)=-38919.902 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=57.942 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23913.047 E(kin)=4767.689 temperature=175.304 | | Etotal =-28680.736 grad(E)=20.655 E(BOND)=2158.928 E(ANGL)=1366.892 | | E(DIHE)=3919.369 E(IMPR)=298.240 E(VDW )=2385.062 E(ELEC)=-38881.180 | | E(HARM)=0.000 E(CDIH)=12.191 E(NCS )=0.000 E(NOE )=59.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.557 E(kin)=24.240 temperature=0.891 | | Etotal =27.883 grad(E)=0.145 E(BOND)=31.973 E(ANGL)=18.611 | | E(DIHE)=4.525 E(IMPR)=9.085 E(VDW )=43.258 E(ELEC)=56.245 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23700.543 E(kin)=4791.655 temperature=176.185 | | Etotal =-28492.198 grad(E)=20.860 E(BOND)=2179.987 E(ANGL)=1384.604 | | E(DIHE)=3919.963 E(IMPR)=301.844 E(VDW )=2347.906 E(ELEC)=-38696.917 | | E(HARM)=0.000 E(CDIH)=11.583 E(NCS )=0.000 E(NOE )=58.830 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=245.407 E(kin)=49.308 temperature=1.813 | | Etotal =208.676 grad(E)=0.333 E(BOND)=37.910 E(ANGL)=41.777 | | E(DIHE)=6.304 E(IMPR)=11.137 E(VDW )=67.237 E(ELEC)=206.808 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=4.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00023 0.00637 -0.01223 ang. mom. [amu A/ps] : 226193.73790 -46746.86448 166855.38406 kin. ener. [Kcal/mol] : 0.10373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-24546.286 E(kin)=4123.951 temperature=151.634 | | Etotal =-28670.237 grad(E)=20.668 E(BOND)=2092.193 E(ANGL)=1414.378 | | E(DIHE)=3924.287 E(IMPR)=323.616 E(VDW )=2423.842 E(ELEC)=-38919.902 | | E(HARM)=0.000 E(CDIH)=13.408 E(NCS )=0.000 E(NOE )=57.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1189566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25256.787 E(kin)=4125.760 temperature=151.701 | | Etotal =-29382.547 grad(E)=19.419 E(BOND)=2025.973 E(ANGL)=1229.441 | | E(DIHE)=3930.418 E(IMPR)=285.827 E(VDW )=2478.581 E(ELEC)=-39397.910 | | E(HARM)=0.000 E(CDIH)=8.214 E(NCS )=0.000 E(NOE )=56.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24965.119 E(kin)=4165.553 temperature=153.164 | | Etotal =-29130.671 grad(E)=19.868 E(BOND)=2075.813 E(ANGL)=1291.959 | | E(DIHE)=3931.963 E(IMPR)=288.083 E(VDW )=2437.056 E(ELEC)=-39222.285 | | E(HARM)=0.000 E(CDIH)=12.154 E(NCS )=0.000 E(NOE )=54.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.142 E(kin)=40.518 temperature=1.490 | | Etotal =197.209 grad(E)=0.285 E(BOND)=36.278 E(ANGL)=34.536 | | E(DIHE)=4.796 E(IMPR)=8.572 E(VDW )=29.279 E(ELEC)=154.631 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=2.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25429.987 E(kin)=4124.645 temperature=151.660 | | Etotal =-29554.632 grad(E)=19.135 E(BOND)=2021.896 E(ANGL)=1229.819 | | E(DIHE)=3918.712 E(IMPR)=273.427 E(VDW )=2516.270 E(ELEC)=-39584.766 | | E(HARM)=0.000 E(CDIH)=14.083 E(NCS )=0.000 E(NOE )=55.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25332.551 E(kin)=4100.915 temperature=150.787 | | Etotal =-29433.465 grad(E)=19.426 E(BOND)=2043.463 E(ANGL)=1256.181 | | E(DIHE)=3920.571 E(IMPR)=286.233 E(VDW )=2495.155 E(ELEC)=-39506.626 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=58.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.546 E(kin)=26.606 temperature=0.978 | | Etotal =56.672 grad(E)=0.189 E(BOND)=21.317 E(ANGL)=17.113 | | E(DIHE)=3.973 E(IMPR)=7.368 E(VDW )=15.138 E(ELEC)=48.311 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=3.301 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-25148.835 E(kin)=4133.234 temperature=151.976 | | Etotal =-29282.068 grad(E)=19.647 E(BOND)=2059.638 E(ANGL)=1274.070 | | E(DIHE)=3926.267 E(IMPR)=287.158 E(VDW )=2466.105 E(ELEC)=-39364.455 | | E(HARM)=0.000 E(CDIH)=12.671 E(NCS )=0.000 E(NOE )=56.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.757 E(kin)=47.110 temperature=1.732 | | Etotal =209.696 grad(E)=0.328 E(BOND)=33.866 E(ANGL)=32.601 | | E(DIHE)=7.200 E(IMPR)=8.046 E(VDW )=37.244 E(ELEC)=182.578 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1192158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25465.268 E(kin)=4087.603 temperature=150.298 | | Etotal =-29552.870 grad(E)=19.490 E(BOND)=2008.813 E(ANGL)=1260.586 | | E(DIHE)=3917.156 E(IMPR)=271.189 E(VDW )=2491.183 E(ELEC)=-39578.410 | | E(HARM)=0.000 E(CDIH)=10.828 E(NCS )=0.000 E(NOE )=65.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25450.946 E(kin)=4083.909 temperature=150.162 | | Etotal =-29534.855 grad(E)=19.295 E(BOND)=2042.043 E(ANGL)=1232.573 | | E(DIHE)=3914.798 E(IMPR)=272.272 E(VDW )=2547.539 E(ELEC)=-39616.127 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=60.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.277 E(kin)=26.882 temperature=0.988 | | Etotal =29.736 grad(E)=0.191 E(BOND)=24.194 E(ANGL)=17.397 | | E(DIHE)=3.830 E(IMPR)=7.727 E(VDW )=24.780 E(ELEC)=23.130 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=5.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25249.538 E(kin)=4116.792 temperature=151.371 | | Etotal =-29366.331 grad(E)=19.529 E(BOND)=2053.773 E(ANGL)=1260.238 | | E(DIHE)=3922.444 E(IMPR)=282.196 E(VDW )=2493.250 E(ELEC)=-39448.346 | | E(HARM)=0.000 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=57.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.853 E(kin)=47.551 temperature=1.748 | | Etotal =209.308 grad(E)=0.333 E(BOND)=32.070 E(ANGL)=34.526 | | E(DIHE)=8.287 E(IMPR)=10.597 E(VDW )=51.020 E(ELEC)=190.989 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1194310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25468.292 E(kin)=4072.251 temperature=149.733 | | Etotal =-29540.543 grad(E)=19.285 E(BOND)=2040.990 E(ANGL)=1258.375 | | E(DIHE)=3905.575 E(IMPR)=266.493 E(VDW )=2509.404 E(ELEC)=-39587.309 | | E(HARM)=0.000 E(CDIH)=12.680 E(NCS )=0.000 E(NOE )=53.249 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25489.762 E(kin)=4079.248 temperature=149.991 | | Etotal =-29569.011 grad(E)=19.250 E(BOND)=2034.327 E(ANGL)=1234.317 | | E(DIHE)=3909.551 E(IMPR)=272.248 E(VDW )=2450.029 E(ELEC)=-39537.402 | | E(HARM)=0.000 E(CDIH)=10.945 E(NCS )=0.000 E(NOE )=56.974 | | 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)=16.159 E(kin)=25.478 temperature=0.937 | | Etotal =29.256 grad(E)=0.157 E(BOND)=17.925 E(ANGL)=17.029 | | E(DIHE)=6.106 E(IMPR)=8.412 E(VDW )=35.956 E(ELEC)=32.524 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25309.594 E(kin)=4107.406 temperature=151.026 | | Etotal =-29417.001 grad(E)=19.460 E(BOND)=2048.912 E(ANGL)=1253.757 | | E(DIHE)=3919.221 E(IMPR)=279.709 E(VDW )=2482.445 E(ELEC)=-39470.610 | | E(HARM)=0.000 E(CDIH)=12.006 E(NCS )=0.000 E(NOE )=57.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=236.326 E(kin)=46.069 temperature=1.694 | | Etotal =201.925 grad(E)=0.323 E(BOND)=30.374 E(ANGL)=33.054 | | E(DIHE)=9.592 E(IMPR)=10.976 E(VDW )=51.242 E(ELEC)=170.614 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=4.751 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.00758 0.02636 0.00603 ang. mom. [amu A/ps] : 34897.83604 -44672.32637 255911.00976 kin. ener. [Kcal/mol] : 0.42998 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-26124.770 E(kin)=3363.082 temperature=123.658 | | Etotal =-29487.852 grad(E)=19.453 E(BOND)=2040.990 E(ANGL)=1304.039 | | E(DIHE)=3905.575 E(IMPR)=273.520 E(VDW )=2509.404 E(ELEC)=-39587.309 | | E(HARM)=0.000 E(CDIH)=12.680 E(NCS )=0.000 E(NOE )=53.249 | | 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 1196217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26851.129 E(kin)=3447.954 temperature=126.778 | | Etotal =-30299.083 grad(E)=17.818 E(BOND)=1853.665 E(ANGL)=1109.510 | | E(DIHE)=3913.544 E(IMPR)=250.028 E(VDW )=2593.152 E(ELEC)=-40087.267 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=58.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26566.022 E(kin)=3489.236 temperature=128.296 | | Etotal =-30055.258 grad(E)=18.176 E(BOND)=1912.697 E(ANGL)=1141.117 | | E(DIHE)=3914.101 E(IMPR)=249.533 E(VDW )=2495.985 E(ELEC)=-39833.704 | | E(HARM)=0.000 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=54.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.761 E(kin)=46.462 temperature=1.708 | | Etotal =200.057 grad(E)=0.326 E(BOND)=36.548 E(ANGL)=39.493 | | E(DIHE)=5.671 E(IMPR)=9.688 E(VDW )=56.483 E(ELEC)=178.223 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27025.490 E(kin)=3380.686 temperature=124.305 | | Etotal =-30406.176 grad(E)=17.839 E(BOND)=1854.787 E(ANGL)=1098.142 | | E(DIHE)=3914.351 E(IMPR)=233.704 E(VDW )=2657.566 E(ELEC)=-40235.067 | | E(HARM)=0.000 E(CDIH)=13.240 E(NCS )=0.000 E(NOE )=57.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26946.185 E(kin)=3419.693 temperature=125.739 | | Etotal =-30365.878 grad(E)=17.694 E(BOND)=1874.462 E(ANGL)=1092.090 | | E(DIHE)=3911.068 E(IMPR)=246.388 E(VDW )=2655.108 E(ELEC)=-40211.237 | | E(HARM)=0.000 E(CDIH)=10.929 E(NCS )=0.000 E(NOE )=55.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.486 E(kin)=25.102 temperature=0.923 | | Etotal =53.196 grad(E)=0.177 E(BOND)=24.949 E(ANGL)=13.439 | | E(DIHE)=5.489 E(IMPR)=7.739 E(VDW )=23.832 E(ELEC)=66.870 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=3.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26756.104 E(kin)=3454.464 temperature=127.018 | | Etotal =-30210.568 grad(E)=17.935 E(BOND)=1893.580 E(ANGL)=1116.604 | | E(DIHE)=3912.585 E(IMPR)=247.961 E(VDW )=2575.547 E(ELEC)=-40022.470 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=54.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.944 E(kin)=51.024 temperature=1.876 | | Etotal =213.419 grad(E)=0.356 E(BOND)=36.668 E(ANGL)=38.355 | | E(DIHE)=5.783 E(IMPR)=8.907 E(VDW )=90.604 E(ELEC)=231.841 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=3.515 | | 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 1199433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27067.297 E(kin)=3437.002 temperature=126.376 | | Etotal =-30504.299 grad(E)=17.481 E(BOND)=1814.171 E(ANGL)=1083.723 | | E(DIHE)=3928.696 E(IMPR)=235.255 E(VDW )=2692.660 E(ELEC)=-40321.371 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=52.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27024.576 E(kin)=3405.748 temperature=125.227 | | Etotal =-30430.323 grad(E)=17.574 E(BOND)=1867.630 E(ANGL)=1091.741 | | E(DIHE)=3921.649 E(IMPR)=242.892 E(VDW )=2699.879 E(ELEC)=-40321.150 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=56.524 | | 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)=16.764 E(kin)=22.688 temperature=0.834 | | Etotal =31.974 grad(E)=0.119 E(BOND)=25.500 E(ANGL)=17.461 | | E(DIHE)=4.013 E(IMPR)=5.405 E(VDW )=23.031 E(ELEC)=42.816 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=4.268 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-26845.594 E(kin)=3438.226 temperature=126.421 | | Etotal =-30283.820 grad(E)=17.815 E(BOND)=1884.930 E(ANGL)=1108.316 | | E(DIHE)=3915.606 E(IMPR)=246.271 E(VDW )=2616.991 E(ELEC)=-40122.030 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=55.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.414 E(kin)=49.342 temperature=1.814 | | Etotal =203.562 grad(E)=0.344 E(BOND)=35.536 E(ANGL)=34.925 | | E(DIHE)=6.776 E(IMPR)=8.267 E(VDW )=95.314 E(ELEC)=237.211 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=3.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27053.420 E(kin)=3414.090 temperature=125.533 | | Etotal =-30467.509 grad(E)=17.503 E(BOND)=1846.359 E(ANGL)=1099.513 | | E(DIHE)=3916.123 E(IMPR)=251.680 E(VDW )=2656.486 E(ELEC)=-40303.638 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=57.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27068.991 E(kin)=3397.160 temperature=124.911 | | Etotal =-30466.150 grad(E)=17.536 E(BOND)=1869.219 E(ANGL)=1084.601 | | E(DIHE)=3919.465 E(IMPR)=241.687 E(VDW )=2668.447 E(ELEC)=-40316.289 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=56.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.386 E(kin)=17.307 temperature=0.636 | | Etotal =19.286 grad(E)=0.081 E(BOND)=27.596 E(ANGL)=14.449 | | E(DIHE)=4.381 E(IMPR)=7.669 E(VDW )=17.742 E(ELEC)=29.578 | | E(HARM)=0.000 E(CDIH)=2.744 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26901.443 E(kin)=3427.959 temperature=126.043 | | Etotal =-30329.402 grad(E)=17.745 E(BOND)=1881.002 E(ANGL)=1102.387 | | E(DIHE)=3916.571 E(IMPR)=245.125 E(VDW )=2629.855 E(ELEC)=-40170.595 | | E(HARM)=0.000 E(CDIH)=10.538 E(NCS )=0.000 E(NOE )=55.714 | | 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)=231.221 E(kin)=47.086 temperature=1.731 | | Etotal =193.402 grad(E)=0.324 E(BOND)=34.406 E(ANGL)=32.748 | | E(DIHE)=6.483 E(IMPR)=8.361 E(VDW )=85.958 E(ELEC)=222.477 | | E(HARM)=0.000 E(CDIH)=2.016 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00930 -0.01885 -0.01036 ang. mom. [amu A/ps] : -54982.50862 74186.27966 5390.32058 kin. ener. [Kcal/mol] : 0.29932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-27697.600 E(kin)=2734.288 temperature=100.538 | | Etotal =-30431.888 grad(E)=17.610 E(BOND)=1846.359 E(ANGL)=1135.135 | | E(DIHE)=3916.123 E(IMPR)=251.680 E(VDW )=2656.486 E(ELEC)=-40303.638 | | E(HARM)=0.000 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=57.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28440.844 E(kin)=2734.844 temperature=100.558 | | Etotal =-31175.687 grad(E)=16.072 E(BOND)=1713.619 E(ANGL)=969.754 | | E(DIHE)=3928.352 E(IMPR)=216.628 E(VDW )=2709.341 E(ELEC)=-40777.267 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=52.706 | | 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)=-28162.600 E(kin)=2810.094 temperature=103.325 | | Etotal =-30972.693 grad(E)=16.321 E(BOND)=1750.512 E(ANGL)=985.692 | | E(DIHE)=3916.728 E(IMPR)=222.517 E(VDW )=2628.062 E(ELEC)=-40540.375 | | E(HARM)=0.000 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=54.628 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.212 E(kin)=48.945 temperature=1.800 | | Etotal =192.431 grad(E)=0.358 E(BOND)=28.700 E(ANGL)=43.600 | | E(DIHE)=4.474 E(IMPR)=7.769 E(VDW )=44.091 E(ELEC)=158.263 | | E(HARM)=0.000 E(CDIH)=1.440 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1207902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28501.277 E(kin)=2724.535 temperature=100.179 | | Etotal =-31225.812 grad(E)=15.943 E(BOND)=1709.430 E(ANGL)=955.462 | | E(DIHE)=3912.273 E(IMPR)=204.805 E(VDW )=2824.813 E(ELEC)=-40900.974 | | E(HARM)=0.000 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=57.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28486.438 E(kin)=2726.604 temperature=100.255 | | Etotal =-31213.041 grad(E)=15.869 E(BOND)=1722.090 E(ANGL)=946.169 | | E(DIHE)=3919.628 E(IMPR)=215.257 E(VDW )=2804.331 E(ELEC)=-40885.176 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=54.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.291 E(kin)=18.283 temperature=0.672 | | Etotal =18.251 grad(E)=0.111 E(BOND)=25.008 E(ANGL)=14.460 | | E(DIHE)=8.330 E(IMPR)=6.199 E(VDW )=36.317 E(ELEC)=51.081 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=3.164 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-28324.519 E(kin)=2768.349 temperature=101.790 | | Etotal =-31092.867 grad(E)=16.095 E(BOND)=1736.301 E(ANGL)=965.930 | | E(DIHE)=3918.178 E(IMPR)=218.887 E(VDW )=2716.197 E(ELEC)=-40712.776 | | E(HARM)=0.000 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=54.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.823 E(kin)=55.746 temperature=2.050 | | Etotal =181.998 grad(E)=0.349 E(BOND)=30.439 E(ANGL)=38.020 | | E(DIHE)=6.842 E(IMPR)=7.910 E(VDW )=96.949 E(ELEC)=208.687 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28588.500 E(kin)=2742.357 temperature=100.834 | | Etotal =-31330.857 grad(E)=15.569 E(BOND)=1667.153 E(ANGL)=919.328 | | E(DIHE)=3909.192 E(IMPR)=214.453 E(VDW )=2801.275 E(ELEC)=-40905.812 | | E(HARM)=0.000 E(CDIH)=9.431 E(NCS )=0.000 E(NOE )=54.123 | | 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)=-28565.188 E(kin)=2730.340 temperature=100.392 | | Etotal =-31295.528 grad(E)=15.750 E(BOND)=1710.684 E(ANGL)=941.775 | | E(DIHE)=3910.476 E(IMPR)=213.866 E(VDW )=2804.440 E(ELEC)=-40940.409 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=53.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.813 E(kin)=16.603 temperature=0.610 | | Etotal =27.638 grad(E)=0.098 E(BOND)=22.535 E(ANGL)=14.049 | | E(DIHE)=5.082 E(IMPR)=5.318 E(VDW )=8.188 E(ELEC)=20.431 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28404.742 E(kin)=2755.679 temperature=101.324 | | Etotal =-31160.421 grad(E)=15.980 E(BOND)=1727.762 E(ANGL)=957.879 | | E(DIHE)=3915.610 E(IMPR)=217.214 E(VDW )=2745.611 E(ELEC)=-40788.654 | | E(HARM)=0.000 E(CDIH)=10.244 E(NCS )=0.000 E(NOE )=53.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.001 E(kin)=49.846 temperature=1.833 | | Etotal =177.380 grad(E)=0.333 E(BOND)=30.541 E(ANGL)=34.046 | | E(DIHE)=7.280 E(IMPR)=7.532 E(VDW )=89.548 E(ELEC)=201.711 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=3.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28574.358 E(kin)=2719.082 temperature=99.978 | | Etotal =-31293.440 grad(E)=15.706 E(BOND)=1703.558 E(ANGL)=944.794 | | E(DIHE)=3907.502 E(IMPR)=217.662 E(VDW )=2827.677 E(ELEC)=-40963.654 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=59.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28566.641 E(kin)=2717.596 temperature=99.924 | | Etotal =-31284.237 grad(E)=15.746 E(BOND)=1715.881 E(ANGL)=949.570 | | E(DIHE)=3908.602 E(IMPR)=209.494 E(VDW )=2808.455 E(ELEC)=-40941.340 | | E(HARM)=0.000 E(CDIH)=9.606 E(NCS )=0.000 E(NOE )=55.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.576 E(kin)=15.325 temperature=0.563 | | Etotal =15.692 grad(E)=0.062 E(BOND)=20.504 E(ANGL)=10.810 | | E(DIHE)=4.790 E(IMPR)=6.088 E(VDW )=13.868 E(ELEC)=33.751 | | E(HARM)=0.000 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28445.217 E(kin)=2746.158 temperature=100.974 | | Etotal =-31191.375 grad(E)=15.922 E(BOND)=1724.792 E(ANGL)=955.802 | | E(DIHE)=3913.858 E(IMPR)=215.284 E(VDW )=2761.322 E(ELEC)=-40826.825 | | E(HARM)=0.000 E(CDIH)=10.085 E(NCS )=0.000 E(NOE )=54.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.097 E(kin)=46.842 temperature=1.722 | | Etotal =162.892 grad(E)=0.307 E(BOND)=28.830 E(ANGL)=30.191 | | E(DIHE)=7.396 E(IMPR)=7.937 E(VDW )=82.479 E(ELEC)=187.541 | | E(HARM)=0.000 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=2.978 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00415 0.00548 0.00865 ang. mom. [amu A/ps] : 71349.74787 290072.01575 -53415.08207 kin. ener. [Kcal/mol] : 0.06652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-29255.894 E(kin)=2037.546 temperature=74.919 | | Etotal =-31293.440 grad(E)=15.706 E(BOND)=1703.558 E(ANGL)=944.794 | | E(DIHE)=3907.502 E(IMPR)=217.662 E(VDW )=2827.677 E(ELEC)=-40963.654 | | E(HARM)=0.000 E(CDIH)=9.755 E(NCS )=0.000 E(NOE )=59.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29958.584 E(kin)=2053.960 temperature=75.522 | | Etotal =-32012.544 grad(E)=13.851 E(BOND)=1546.939 E(ANGL)=812.411 | | E(DIHE)=3901.939 E(IMPR)=180.657 E(VDW )=2880.015 E(ELEC)=-41395.924 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=50.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29692.976 E(kin)=2125.331 temperature=78.147 | | Etotal =-31818.306 grad(E)=14.211 E(BOND)=1594.692 E(ANGL)=845.270 | | E(DIHE)=3901.379 E(IMPR)=191.880 E(VDW )=2811.881 E(ELEC)=-41225.582 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=53.241 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.912 E(kin)=47.442 temperature=1.744 | | Etotal =188.293 grad(E)=0.435 E(BOND)=30.495 E(ANGL)=30.568 | | E(DIHE)=2.851 E(IMPR)=7.885 E(VDW )=26.979 E(ELEC)=137.155 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=3.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1213114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30070.459 E(kin)=2045.483 temperature=75.211 | | Etotal =-32115.942 grad(E)=13.457 E(BOND)=1555.510 E(ANGL)=795.131 | | E(DIHE)=3907.370 E(IMPR)=180.640 E(VDW )=2951.626 E(ELEC)=-41569.318 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=53.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30025.574 E(kin)=2052.598 temperature=75.472 | | Etotal =-32078.172 grad(E)=13.682 E(BOND)=1564.189 E(ANGL)=807.674 | | E(DIHE)=3901.946 E(IMPR)=183.365 E(VDW )=2931.232 E(ELEC)=-41527.556 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=51.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.056 E(kin)=19.580 temperature=0.720 | | Etotal =40.025 grad(E)=0.200 E(BOND)=13.464 E(ANGL)=13.734 | | E(DIHE)=5.187 E(IMPR)=5.123 E(VDW )=17.025 E(ELEC)=52.411 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29859.275 E(kin)=2088.965 temperature=76.809 | | Etotal =-31948.239 grad(E)=13.947 E(BOND)=1579.440 E(ANGL)=826.472 | | E(DIHE)=3901.662 E(IMPR)=187.622 E(VDW )=2871.556 E(ELEC)=-41376.569 | | E(HARM)=0.000 E(CDIH)=9.328 E(NCS )=0.000 E(NOE )=52.248 | | 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 100 steps ----------------------- | E(kin)+E(total)=230.305 E(kin)=51.377 temperature=1.889 | | Etotal =188.177 grad(E)=0.429 E(BOND)=28.075 E(ANGL)=30.247 | | E(DIHE)=4.195 E(IMPR)=7.896 E(VDW )=63.797 E(ELEC)=183.239 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30077.979 E(kin)=2063.596 temperature=75.877 | | Etotal =-32141.575 grad(E)=13.446 E(BOND)=1526.607 E(ANGL)=812.866 | | E(DIHE)=3910.954 E(IMPR)=181.819 E(VDW )=2881.432 E(ELEC)=-41515.805 | | E(HARM)=0.000 E(CDIH)=10.162 E(NCS )=0.000 E(NOE )=50.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30076.177 E(kin)=2041.301 temperature=75.057 | | Etotal =-32117.478 grad(E)=13.602 E(BOND)=1557.925 E(ANGL)=791.865 | | E(DIHE)=3906.836 E(IMPR)=184.375 E(VDW )=2928.967 E(ELEC)=-41549.909 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=52.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.561 E(kin)=14.438 temperature=0.531 | | Etotal =14.648 grad(E)=0.119 E(BOND)=16.182 E(ANGL)=10.993 | | E(DIHE)=3.107 E(IMPR)=5.141 E(VDW )=13.842 E(ELEC)=22.482 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=1.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29931.575 E(kin)=2073.077 temperature=76.225 | | Etotal =-32004.652 grad(E)=13.832 E(BOND)=1572.268 E(ANGL)=814.936 | | E(DIHE)=3903.387 E(IMPR)=186.540 E(VDW )=2890.693 E(ELEC)=-41434.349 | | E(HARM)=0.000 E(CDIH)=9.664 E(NCS )=0.000 E(NOE )=52.208 | | 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)=214.069 E(kin)=48.312 temperature=1.776 | | Etotal =173.330 grad(E)=0.393 E(BOND)=26.751 E(ANGL)=30.271 | | E(DIHE)=4.571 E(IMPR)=7.260 E(VDW )=59.243 E(ELEC)=170.967 | | E(HARM)=0.000 E(CDIH)=1.392 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1216198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30060.549 E(kin)=2022.034 temperature=74.349 | | Etotal =-32082.583 grad(E)=13.809 E(BOND)=1554.883 E(ANGL)=830.963 | | E(DIHE)=3895.214 E(IMPR)=192.106 E(VDW )=2853.442 E(ELEC)=-41474.139 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=55.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30066.330 E(kin)=2037.227 temperature=74.907 | | Etotal =-32103.558 grad(E)=13.620 E(BOND)=1559.546 E(ANGL)=801.131 | | E(DIHE)=3901.245 E(IMPR)=186.983 E(VDW )=2870.321 E(ELEC)=-41483.116 | | E(HARM)=0.000 E(CDIH)=9.102 E(NCS )=0.000 E(NOE )=51.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.288 E(kin)=9.473 temperature=0.348 | | Etotal =11.112 grad(E)=0.064 E(BOND)=11.787 E(ANGL)=11.926 | | E(DIHE)=6.187 E(IMPR)=4.729 E(VDW )=10.670 E(ELEC)=13.550 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=2.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29965.264 E(kin)=2064.114 temperature=75.896 | | Etotal =-32029.378 grad(E)=13.779 E(BOND)=1569.088 E(ANGL)=811.485 | | E(DIHE)=3902.851 E(IMPR)=186.651 E(VDW )=2885.600 E(ELEC)=-41446.540 | | E(HARM)=0.000 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=51.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.399 E(kin)=44.877 temperature=1.650 | | Etotal =156.197 grad(E)=0.354 E(BOND)=24.532 E(ANGL)=27.542 | | E(DIHE)=5.109 E(IMPR)=6.720 E(VDW )=52.331 E(ELEC)=149.714 | | E(HARM)=0.000 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.896 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : -0.00320 0.00547 0.00319 ang. mom. [amu A/ps] : -21612.11743 -37181.29814 -41724.42771 kin. ener. [Kcal/mol] : 0.02741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-30710.325 E(kin)=1372.258 temperature=50.457 | | Etotal =-32082.583 grad(E)=13.809 E(BOND)=1554.883 E(ANGL)=830.963 | | E(DIHE)=3895.214 E(IMPR)=192.106 E(VDW )=2853.442 E(ELEC)=-41474.139 | | E(HARM)=0.000 E(CDIH)=9.583 E(NCS )=0.000 E(NOE )=55.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-31460.966 E(kin)=1390.634 temperature=51.132 | | Etotal =-32851.599 grad(E)=11.117 E(BOND)=1385.313 E(ANGL)=673.958 | | E(DIHE)=3909.248 E(IMPR)=144.306 E(VDW )=2933.137 E(ELEC)=-41955.632 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=49.120 | | 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)=-31185.291 E(kin)=1450.916 temperature=53.349 | | Etotal =-32636.207 grad(E)=11.743 E(BOND)=1428.368 E(ANGL)=694.188 | | E(DIHE)=3901.349 E(IMPR)=159.611 E(VDW )=2864.732 E(ELEC)=-41742.217 | | E(HARM)=0.000 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=49.233 | | 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)=227.398 E(kin)=49.968 temperature=1.837 | | Etotal =187.172 grad(E)=0.550 E(BOND)=25.115 E(ANGL)=33.785 | | E(DIHE)=4.620 E(IMPR)=8.011 E(VDW )=31.153 E(ELEC)=154.360 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=3.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1217200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31551.198 E(kin)=1365.151 temperature=50.195 | | Etotal =-32916.349 grad(E)=10.880 E(BOND)=1401.658 E(ANGL)=637.791 | | E(DIHE)=3891.952 E(IMPR)=154.751 E(VDW )=3084.210 E(ELEC)=-42149.587 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=54.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31513.910 E(kin)=1370.049 temperature=50.376 | | Etotal =-32883.959 grad(E)=11.113 E(BOND)=1401.655 E(ANGL)=653.340 | | E(DIHE)=3901.049 E(IMPR)=151.353 E(VDW )=3039.533 E(ELEC)=-42088.839 | | E(HARM)=0.000 E(CDIH)=7.826 E(NCS )=0.000 E(NOE )=50.124 | | 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)=26.532 E(kin)=16.506 temperature=0.607 | | Etotal =29.059 grad(E)=0.228 E(BOND)=14.433 E(ANGL)=13.757 | | E(DIHE)=5.644 E(IMPR)=4.197 E(VDW )=52.073 E(ELEC)=72.185 | | E(HARM)=0.000 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=1.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-31349.600 E(kin)=1410.482 temperature=51.862 | | Etotal =-32760.083 grad(E)=11.428 E(BOND)=1415.012 E(ANGL)=673.764 | | E(DIHE)=3901.199 E(IMPR)=155.482 E(VDW )=2952.133 E(ELEC)=-41915.528 | | E(HARM)=0.000 E(CDIH)=8.178 E(NCS )=0.000 E(NOE )=49.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.661 E(kin)=54.950 temperature=2.020 | | Etotal =182.439 grad(E)=0.526 E(BOND)=24.452 E(ANGL)=32.901 | | E(DIHE)=5.160 E(IMPR)=7.612 E(VDW )=97.365 E(ELEC)=211.082 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=2.746 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1218274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31535.746 E(kin)=1374.223 temperature=50.529 | | Etotal =-32909.969 grad(E)=10.910 E(BOND)=1378.703 E(ANGL)=643.318 | | E(DIHE)=3897.235 E(IMPR)=151.976 E(VDW )=3014.667 E(ELEC)=-42051.143 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=46.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31551.460 E(kin)=1358.174 temperature=49.939 | | Etotal =-32909.634 grad(E)=11.045 E(BOND)=1399.554 E(ANGL)=653.888 | | E(DIHE)=3895.200 E(IMPR)=151.215 E(VDW )=3061.497 E(ELEC)=-42129.107 | | E(HARM)=0.000 E(CDIH)=8.332 E(NCS )=0.000 E(NOE )=49.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.235 E(kin)=12.607 temperature=0.464 | | Etotal =15.870 grad(E)=0.163 E(BOND)=9.517 E(ANGL)=10.590 | | E(DIHE)=1.994 E(IMPR)=4.420 E(VDW )=21.364 E(ELEC)=32.659 | | E(HARM)=0.000 E(CDIH)=1.061 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-31416.887 E(kin)=1393.046 temperature=51.221 | | Etotal =-32809.933 grad(E)=11.300 E(BOND)=1409.859 E(ANGL)=667.139 | | E(DIHE)=3899.199 E(IMPR)=154.060 E(VDW )=2988.587 E(ELEC)=-41986.721 | | E(HARM)=0.000 E(CDIH)=8.229 E(NCS )=0.000 E(NOE )=49.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.062 E(kin)=51.711 temperature=1.901 | | Etotal =165.056 grad(E)=0.475 E(BOND)=21.952 E(ANGL)=29.100 | | E(DIHE)=5.203 E(IMPR)=7.013 E(VDW )=95.551 E(ELEC)=200.490 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=2.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31525.832 E(kin)=1350.113 temperature=49.643 | | Etotal =-32875.945 grad(E)=11.275 E(BOND)=1393.561 E(ANGL)=665.399 | | E(DIHE)=3889.152 E(IMPR)=158.414 E(VDW )=3000.898 E(ELEC)=-42040.305 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=49.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31532.796 E(kin)=1358.679 temperature=49.958 | | Etotal =-32891.475 grad(E)=11.081 E(BOND)=1397.239 E(ANGL)=654.478 | | E(DIHE)=3893.379 E(IMPR)=150.988 E(VDW )=2967.162 E(ELEC)=-42010.183 | | E(HARM)=0.000 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=47.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.990 E(kin)=9.739 temperature=0.358 | | Etotal =11.917 grad(E)=0.118 E(BOND)=10.584 E(ANGL)=7.373 | | E(DIHE)=2.987 E(IMPR)=4.447 E(VDW )=24.823 E(ELEC)=29.423 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=2.124 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-31445.864 E(kin)=1384.454 temperature=50.905 | | Etotal =-32830.319 grad(E)=11.245 E(BOND)=1406.704 E(ANGL)=663.974 | | E(DIHE)=3897.744 E(IMPR)=153.292 E(VDW )=2983.231 E(ELEC)=-41992.586 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=49.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=189.583 E(kin)=47.441 temperature=1.744 | | Etotal =147.360 grad(E)=0.426 E(BOND)=20.477 E(ANGL)=26.053 | | E(DIHE)=5.374 E(IMPR)=6.603 E(VDW )=84.188 E(ELEC)=174.547 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=2.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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 9124 SELRPN: 1413 atoms have been selected out of 9124 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 9124 SELRPN: 1413 atoms have been selected out of 9124 SELRPN: 1413 atoms have been selected out of 9124 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 SELRPN: 9124 atoms have been selected out of 9124 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 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 SELRPN: 15 atoms have been selected out of 9124 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 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 SELRPN: 6 atoms have been selected out of 9124 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 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 SELRPN: 12 atoms have been selected out of 9124 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 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 SELRPN: 8 atoms have been selected out of 9124 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 161 atoms have been selected out of 9124 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 SELRPN: 173 atoms have been selected out of 9124 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9124 atoms have been selected out of 9124 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= 27372 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 velocity [A/ps] : 0.00954 -0.00206 -0.00561 ang. mom. [amu A/ps] : -35344.71343 -95693.61143 160627.69851 kin. ener. [Kcal/mol] : 0.06916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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)=-32191.192 E(kin)=684.753 temperature=25.178 | | Etotal =-32875.945 grad(E)=11.275 E(BOND)=1393.561 E(ANGL)=665.399 | | E(DIHE)=3889.152 E(IMPR)=158.414 E(VDW )=3000.898 E(ELEC)=-42040.305 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=49.373 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32905.403 E(kin)=712.436 temperature=26.196 | | Etotal =-33617.839 grad(E)=7.848 E(BOND)=1236.667 E(ANGL)=522.178 | | E(DIHE)=3886.137 E(IMPR)=124.521 E(VDW )=3034.540 E(ELEC)=-42473.092 | | E(HARM)=0.000 E(CDIH)=7.334 E(NCS )=0.000 E(NOE )=43.877 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-32645.825 E(kin)=767.088 temperature=28.205 | | Etotal =-33412.913 grad(E)=8.539 E(BOND)=1263.875 E(ANGL)=549.166 | | E(DIHE)=3889.013 E(IMPR)=129.437 E(VDW )=2964.401 E(ELEC)=-42261.472 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=46.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.631 E(kin)=49.600 temperature=1.824 | | Etotal =178.114 grad(E)=0.728 E(BOND)=29.153 E(ANGL)=29.101 | | E(DIHE)=1.815 E(IMPR)=8.158 E(VDW )=34.460 E(ELEC)=131.499 | | E(HARM)=0.000 E(CDIH)=0.580 E(NCS )=0.000 E(NOE )=1.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1220372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32996.598 E(kin)=678.962 temperature=24.965 | | Etotal =-33675.560 grad(E)=7.468 E(BOND)=1250.337 E(ANGL)=502.249 | | E(DIHE)=3882.951 E(IMPR)=125.914 E(VDW )=3160.908 E(ELEC)=-42654.173 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=48.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32966.124 E(kin)=690.001 temperature=25.371 | | Etotal =-33656.125 grad(E)=7.699 E(BOND)=1240.972 E(ANGL)=513.272 | | E(DIHE)=3884.710 E(IMPR)=123.018 E(VDW )=3115.899 E(ELEC)=-42586.439 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=45.130 | | 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)=25.253 E(kin)=14.704 temperature=0.541 | | Etotal =23.999 grad(E)=0.270 E(BOND)=10.280 E(ANGL)=10.326 | | E(DIHE)=2.010 E(IMPR)=1.946 E(VDW )=36.486 E(ELEC)=53.291 | | E(HARM)=0.000 E(CDIH)=0.572 E(NCS )=0.000 E(NOE )=2.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32805.975 E(kin)=728.545 temperature=26.788 | | Etotal =-33534.519 grad(E)=8.119 E(BOND)=1252.423 E(ANGL)=531.219 | | E(DIHE)=3886.862 E(IMPR)=126.227 E(VDW )=3040.150 E(ELEC)=-42423.956 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=45.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=222.332 E(kin)=53.139 temperature=1.954 | | Etotal =175.893 grad(E)=0.691 E(BOND)=24.677 E(ANGL)=28.264 | | E(DIHE)=2.880 E(IMPR)=6.743 E(VDW )=83.650 E(ELEC)=190.963 | | E(HARM)=0.000 E(CDIH)=0.661 E(NCS )=0.000 E(NOE )=2.094 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1221587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32980.289 E(kin)=690.445 temperature=25.387 | | Etotal =-33670.734 grad(E)=7.567 E(BOND)=1230.568 E(ANGL)=515.702 | | E(DIHE)=3892.797 E(IMPR)=118.889 E(VDW )=3122.080 E(ELEC)=-42603.184 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=45.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32994.066 E(kin)=678.378 temperature=24.943 | | Etotal =-33672.443 grad(E)=7.628 E(BOND)=1238.391 E(ANGL)=508.880 | | E(DIHE)=3888.399 E(IMPR)=121.646 E(VDW )=3145.352 E(ELEC)=-42629.807 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=47.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.348 E(kin)=9.861 temperature=0.363 | | Etotal =12.382 grad(E)=0.165 E(BOND)=8.173 E(ANGL)=6.628 | | E(DIHE)=2.780 E(IMPR)=2.764 E(VDW )=8.721 E(ELEC)=14.622 | | E(HARM)=0.000 E(CDIH)=0.505 E(NCS )=0.000 E(NOE )=1.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32868.672 E(kin)=711.822 temperature=26.173 | | Etotal =-33580.494 grad(E)=7.955 E(BOND)=1247.746 E(ANGL)=523.773 | | E(DIHE)=3887.374 E(IMPR)=124.700 E(VDW )=3075.217 E(ELEC)=-42492.573 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=46.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.063 E(kin)=49.742 temperature=1.829 | | Etotal =157.810 grad(E)=0.617 E(BOND)=21.725 E(ANGL)=25.653 | | E(DIHE)=2.938 E(IMPR)=6.126 E(VDW )=84.556 E(ELEC)=183.845 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1223023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32939.062 E(kin)=662.370 temperature=24.355 | | Etotal =-33601.433 grad(E)=8.066 E(BOND)=1246.768 E(ANGL)=533.048 | | E(DIHE)=3881.508 E(IMPR)=129.418 E(VDW )=3020.520 E(ELEC)=-42467.497 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=47.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32965.925 E(kin)=674.656 temperature=24.807 | | Etotal =-33640.580 grad(E)=7.703 E(BOND)=1238.883 E(ANGL)=518.663 | | E(DIHE)=3888.498 E(IMPR)=121.701 E(VDW )=3076.448 E(ELEC)=-42538.155 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=45.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.985 E(kin)=7.023 temperature=0.258 | | Etotal =16.653 grad(E)=0.138 E(BOND)=5.734 E(ANGL)=5.371 | | E(DIHE)=3.693 E(IMPR)=3.028 E(VDW )=30.961 E(ELEC)=46.295 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32892.985 E(kin)=702.531 temperature=25.831 | | Etotal =-33595.515 grad(E)=7.892 E(BOND)=1245.530 E(ANGL)=522.495 | | E(DIHE)=3887.655 E(IMPR)=123.950 E(VDW )=3075.525 E(ELEC)=-42503.968 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=46.127 | | 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 200 steps ----------------------- | E(kin)+E(total)=180.105 E(kin)=46.119 temperature=1.696 | | Etotal =139.371 grad(E)=0.550 E(BOND)=19.415 E(ANGL)=22.487 | | E(DIHE)=3.181 E(IMPR)=5.668 E(VDW )=74.848 E(ELEC)=162.095 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=1.885 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.16917 -1.14841 -9.61765 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= 27372 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-33601.433 grad(E)=8.066 E(BOND)=1246.768 E(ANGL)=533.048 | | E(DIHE)=3881.508 E(IMPR)=129.418 E(VDW )=3020.520 E(ELEC)=-42467.497 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=47.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-33609.421 grad(E)=7.911 E(BOND)=1243.183 E(ANGL)=529.456 | | E(DIHE)=3881.490 E(IMPR)=128.782 E(VDW )=3020.429 E(ELEC)=-42467.535 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=47.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33674.293 grad(E)=6.561 E(BOND)=1213.506 E(ANGL)=500.581 | | E(DIHE)=3881.353 E(IMPR)=123.915 E(VDW )=3019.658 E(ELEC)=-42467.878 | | E(HARM)=0.000 E(CDIH)=7.275 E(NCS )=0.000 E(NOE )=47.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33809.908 grad(E)=4.383 E(BOND)=1136.996 E(ANGL)=448.048 | | E(DIHE)=3881.355 E(IMPR)=121.616 E(VDW )=3017.300 E(ELEC)=-42469.476 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=47.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33844.586 grad(E)=6.440 E(BOND)=1100.820 E(ANGL)=438.202 | | E(DIHE)=3881.259 E(IMPR)=137.709 E(VDW )=3015.397 E(ELEC)=-42472.066 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=46.895 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33852.747 grad(E)=4.283 E(BOND)=1108.527 E(ANGL)=440.252 | | E(DIHE)=3881.231 E(IMPR)=118.492 E(VDW )=3015.906 E(ELEC)=-42471.279 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=46.958 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-33904.539 grad(E)=2.253 E(BOND)=1087.118 E(ANGL)=427.239 | | E(DIHE)=3881.124 E(IMPR)=107.622 E(VDW )=3013.654 E(ELEC)=-42475.215 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=46.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-33908.473 grad(E)=2.647 E(BOND)=1086.129 E(ANGL)=425.300 | | E(DIHE)=3881.151 E(IMPR)=108.721 E(VDW )=3012.984 E(ELEC)=-42476.643 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=46.668 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33927.359 grad(E)=2.971 E(BOND)=1081.240 E(ANGL)=420.889 | | E(DIHE)=3881.284 E(IMPR)=107.805 E(VDW )=3010.382 E(ELEC)=-42482.377 | | E(HARM)=0.000 E(CDIH)=6.975 E(NCS )=0.000 E(NOE )=46.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-33927.602 grad(E)=2.657 E(BOND)=1081.392 E(ANGL)=421.107 | | E(DIHE)=3881.244 E(IMPR)=106.357 E(VDW )=3010.632 E(ELEC)=-42481.795 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=46.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33948.528 grad(E)=2.623 E(BOND)=1077.299 E(ANGL)=416.923 | | E(DIHE)=3881.512 E(IMPR)=105.255 E(VDW )=3007.536 E(ELEC)=-42489.983 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=46.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-33948.715 grad(E)=2.881 E(BOND)=1077.325 E(ANGL)=416.752 | | E(DIHE)=3881.550 E(IMPR)=106.370 E(VDW )=3007.236 E(ELEC)=-42490.831 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=46.115 | | E(COUP)=0.000 E(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 =-33974.120 grad(E)=2.138 E(BOND)=1076.403 E(ANGL)=412.138 | | E(DIHE)=3881.487 E(IMPR)=101.790 E(VDW )=3003.899 E(ELEC)=-42502.156 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=45.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33975.217 grad(E)=2.581 E(BOND)=1077.535 E(ANGL)=411.807 | | E(DIHE)=3881.532 E(IMPR)=103.605 E(VDW )=3003.151 E(ELEC)=-42505.035 | | E(HARM)=0.000 E(CDIH)=6.599 E(NCS )=0.000 E(NOE )=45.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-33993.861 grad(E)=2.766 E(BOND)=1078.899 E(ANGL)=407.981 | | E(DIHE)=3881.889 E(IMPR)=104.624 E(VDW )=3000.215 E(ELEC)=-42519.338 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=45.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-33994.150 grad(E)=2.445 E(BOND)=1078.272 E(ANGL)=408.098 | | E(DIHE)=3881.840 E(IMPR)=103.026 E(VDW )=3000.495 E(ELEC)=-42517.773 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=45.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-34016.834 grad(E)=1.884 E(BOND)=1079.522 E(ANGL)=404.801 | | E(DIHE)=3882.064 E(IMPR)=99.341 E(VDW )=2998.199 E(ELEC)=-42532.544 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=44.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-34019.700 grad(E)=2.549 E(BOND)=1082.625 E(ANGL)=404.647 | | E(DIHE)=3882.298 E(IMPR)=101.593 E(VDW )=2997.304 E(ELEC)=-42539.940 | | E(HARM)=0.000 E(CDIH)=7.015 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-34047.180 grad(E)=2.784 E(BOND)=1083.750 E(ANGL)=403.105 | | E(DIHE)=3881.601 E(IMPR)=103.085 E(VDW )=2995.098 E(ELEC)=-42565.166 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=44.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-34047.337 grad(E)=3.003 E(BOND)=1084.349 E(ANGL)=403.396 | | E(DIHE)=3881.559 E(IMPR)=104.244 E(VDW )=2994.998 E(ELEC)=-42567.213 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=44.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-34058.497 grad(E)=4.151 E(BOND)=1089.769 E(ANGL)=407.148 | | E(DIHE)=3881.253 E(IMPR)=112.083 E(VDW )=2994.297 E(ELEC)=-42593.914 | | E(HARM)=0.000 E(CDIH)=6.779 E(NCS )=0.000 E(NOE )=44.089 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-34064.649 grad(E)=2.348 E(BOND)=1085.895 E(ANGL)=404.739 | | E(DIHE)=3881.324 E(IMPR)=102.067 E(VDW )=2994.291 E(ELEC)=-42583.973 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=44.179 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-34080.430 grad(E)=1.488 E(BOND)=1084.135 E(ANGL)=403.043 | | E(DIHE)=3881.535 E(IMPR)=99.174 E(VDW )=2993.836 E(ELEC)=-42592.824 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=44.070 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-34085.445 grad(E)=1.847 E(BOND)=1086.260 E(ANGL)=403.034 | | E(DIHE)=3881.812 E(IMPR)=100.577 E(VDW )=2993.765 E(ELEC)=-42601.326 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-34093.875 grad(E)=2.633 E(BOND)=1086.181 E(ANGL)=401.366 | | E(DIHE)=3882.346 E(IMPR)=102.118 E(VDW )=2993.273 E(ELEC)=-42609.490 | | E(HARM)=0.000 E(CDIH)=6.429 E(NCS )=0.000 E(NOE )=43.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-34095.012 grad(E)=1.900 E(BOND)=1085.595 E(ANGL)=401.413 | | E(DIHE)=3882.195 E(IMPR)=99.503 E(VDW )=2993.338 E(ELEC)=-42607.403 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=43.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-34105.870 grad(E)=1.620 E(BOND)=1084.161 E(ANGL)=399.806 | | E(DIHE)=3882.264 E(IMPR)=97.991 E(VDW )=2992.799 E(ELEC)=-42613.259 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=43.883 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-34106.070 grad(E)=1.848 E(BOND)=1084.262 E(ANGL)=399.761 | | E(DIHE)=3882.283 E(IMPR)=98.661 E(VDW )=2992.750 E(ELEC)=-42614.165 | | E(HARM)=0.000 E(CDIH)=6.499 E(NCS )=0.000 E(NOE )=43.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-34119.955 grad(E)=1.490 E(BOND)=1081.731 E(ANGL)=398.380 | | E(DIHE)=3881.785 E(IMPR)=96.969 E(VDW )=2992.392 E(ELEC)=-42621.706 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=43.882 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-34121.624 grad(E)=2.025 E(BOND)=1081.801 E(ANGL)=398.649 | | E(DIHE)=3881.577 E(IMPR)=98.725 E(VDW )=2992.404 E(ELEC)=-42625.362 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=43.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-34131.989 grad(E)=2.550 E(BOND)=1079.971 E(ANGL)=399.914 | | E(DIHE)=3880.712 E(IMPR)=100.912 E(VDW )=2993.083 E(ELEC)=-42637.362 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=43.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-34133.287 grad(E)=1.845 E(BOND)=1079.651 E(ANGL)=399.127 | | E(DIHE)=3880.912 E(IMPR)=97.878 E(VDW )=2992.800 E(ELEC)=-42634.371 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=43.961 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-34143.607 grad(E)=1.404 E(BOND)=1077.864 E(ANGL)=399.155 | | E(DIHE)=3881.020 E(IMPR)=96.347 E(VDW )=2993.349 E(ELEC)=-42642.087 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=44.055 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-34143.652 grad(E)=1.497 E(BOND)=1077.933 E(ANGL)=399.262 | | E(DIHE)=3881.032 E(IMPR)=96.592 E(VDW )=2993.406 E(ELEC)=-42642.629 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=44.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-34149.305 grad(E)=1.924 E(BOND)=1076.874 E(ANGL)=398.116 | | E(DIHE)=3881.039 E(IMPR)=97.493 E(VDW )=2994.022 E(ELEC)=-42647.585 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=44.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-34149.478 grad(E)=1.626 E(BOND)=1076.877 E(ANGL)=398.177 | | E(DIHE)=3881.034 E(IMPR)=96.642 E(VDW )=2993.915 E(ELEC)=-42646.858 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=44.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-34156.933 grad(E)=1.168 E(BOND)=1076.091 E(ANGL)=396.686 | | E(DIHE)=3880.708 E(IMPR)=95.715 E(VDW )=2994.576 E(ELEC)=-42651.448 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=44.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-34157.565 grad(E)=1.493 E(BOND)=1076.284 E(ANGL)=396.450 | | E(DIHE)=3880.593 E(IMPR)=96.685 E(VDW )=2994.888 E(ELEC)=-42653.220 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=44.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-34167.479 grad(E)=1.069 E(BOND)=1076.199 E(ANGL)=395.353 | | E(DIHE)=3880.070 E(IMPR)=95.389 E(VDW )=2996.170 E(ELEC)=-42661.455 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=44.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-34170.052 grad(E)=1.513 E(BOND)=1077.877 E(ANGL)=395.673 | | E(DIHE)=3879.688 E(IMPR)=96.618 E(VDW )=2997.473 E(ELEC)=-42668.257 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=44.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-34174.346 grad(E)=2.985 E(BOND)=1082.301 E(ANGL)=396.571 | | E(DIHE)=3879.577 E(IMPR)=102.372 E(VDW )=3001.717 E(ELEC)=-42687.919 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=44.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0002 ----------------------- | Etotal =-34177.591 grad(E)=1.700 E(BOND)=1079.621 E(ANGL)=395.620 | | E(DIHE)=3879.588 E(IMPR)=96.885 E(VDW )=2999.901 E(ELEC)=-42680.158 | | E(HARM)=0.000 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=44.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-34185.434 grad(E)=1.444 E(BOND)=1081.929 E(ANGL)=395.299 | | E(DIHE)=3879.632 E(IMPR)=96.516 E(VDW )=3002.599 E(ELEC)=-42692.405 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=44.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-34185.447 grad(E)=1.503 E(BOND)=1082.099 E(ANGL)=395.332 | | E(DIHE)=3879.636 E(IMPR)=96.683 E(VDW )=3002.721 E(ELEC)=-42692.917 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=44.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-34192.611 grad(E)=1.261 E(BOND)=1082.898 E(ANGL)=393.982 | | E(DIHE)=3879.386 E(IMPR)=96.685 E(VDW )=3004.865 E(ELEC)=-42701.373 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=44.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-34192.816 grad(E)=1.484 E(BOND)=1083.328 E(ANGL)=393.878 | | E(DIHE)=3879.348 E(IMPR)=97.417 E(VDW )=3005.331 E(ELEC)=-42703.058 | | E(HARM)=0.000 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=44.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-34198.605 grad(E)=1.745 E(BOND)=1083.727 E(ANGL)=392.667 | | E(DIHE)=3879.055 E(IMPR)=98.288 E(VDW )=3008.087 E(ELEC)=-42711.205 | | E(HARM)=0.000 E(CDIH)=6.323 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-34198.831 grad(E)=1.442 E(BOND)=1083.412 E(ANGL)=392.715 | | E(DIHE)=3879.097 E(IMPR)=97.425 E(VDW )=3007.609 E(ELEC)=-42709.888 | | E(HARM)=0.000 E(CDIH)=6.337 E(NCS )=0.000 E(NOE )=44.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-34204.771 grad(E)=1.190 E(BOND)=1083.371 E(ANGL)=392.146 | | E(DIHE)=3879.127 E(IMPR)=96.447 E(VDW )=3010.002 E(ELEC)=-42716.413 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=44.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-34204.784 grad(E)=1.245 E(BOND)=1083.430 E(ANGL)=392.155 | | E(DIHE)=3879.131 E(IMPR)=96.564 E(VDW )=3010.124 E(ELEC)=-42716.725 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=44.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-34209.780 grad(E)=1.185 E(BOND)=1083.263 E(ANGL)=392.117 | | E(DIHE)=3879.505 E(IMPR)=95.990 E(VDW )=3012.164 E(ELEC)=-42723.096 | | E(HARM)=0.000 E(CDIH)=6.160 E(NCS )=0.000 E(NOE )=44.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-34209.860 grad(E)=1.343 E(BOND)=1083.369 E(ANGL)=392.196 | | E(DIHE)=3879.562 E(IMPR)=96.304 E(VDW )=3012.470 E(ELEC)=-42724.004 | | E(HARM)=0.000 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=44.090 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-34215.764 grad(E)=1.024 E(BOND)=1083.490 E(ANGL)=392.430 | | E(DIHE)=3879.833 E(IMPR)=94.933 E(VDW )=3014.921 E(ELEC)=-42731.345 | | E(HARM)=0.000 E(CDIH)=6.164 E(NCS )=0.000 E(NOE )=43.811 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-34215.925 grad(E)=1.195 E(BOND)=1083.745 E(ANGL)=392.632 | | E(DIHE)=3879.895 E(IMPR)=95.219 E(VDW )=3015.427 E(ELEC)=-42732.769 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=43.759 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-34222.303 grad(E)=0.922 E(BOND)=1082.049 E(ANGL)=391.815 | | E(DIHE)=3879.671 E(IMPR)=94.507 E(VDW )=3017.699 E(ELEC)=-42737.741 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=43.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-34223.076 grad(E)=1.243 E(BOND)=1082.000 E(ANGL)=391.909 | | E(DIHE)=3879.581 E(IMPR)=95.086 E(VDW )=3018.898 E(ELEC)=-42740.163 | | E(HARM)=0.000 E(CDIH)=6.243 E(NCS )=0.000 E(NOE )=43.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-34222.622 grad(E)=2.764 E(BOND)=1080.535 E(ANGL)=391.591 | | E(DIHE)=3879.842 E(IMPR)=99.613 E(VDW )=3022.888 E(ELEC)=-42746.311 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=43.008 | | 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= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-34226.541 grad(E)=1.176 E(BOND)=1080.749 E(ANGL)=391.392 | | E(DIHE)=3879.692 E(IMPR)=94.599 E(VDW )=3020.765 E(ELEC)=-42743.152 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=43.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-34230.512 grad(E)=0.770 E(BOND)=1079.696 E(ANGL)=390.596 | | E(DIHE)=3879.970 E(IMPR)=93.746 E(VDW )=3022.525 E(ELEC)=-42746.248 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=43.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-34230.855 grad(E)=0.967 E(BOND)=1079.632 E(ANGL)=390.512 | | E(DIHE)=3880.088 E(IMPR)=93.993 E(VDW )=3023.246 E(ELEC)=-42747.460 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=43.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-34234.105 grad(E)=1.025 E(BOND)=1080.326 E(ANGL)=390.180 | | E(DIHE)=3880.118 E(IMPR)=93.962 E(VDW )=3025.083 E(ELEC)=-42752.828 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=42.941 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-34234.148 grad(E)=1.150 E(BOND)=1080.490 E(ANGL)=390.188 | | E(DIHE)=3880.124 E(IMPR)=94.197 E(VDW )=3025.327 E(ELEC)=-42753.518 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=42.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-34237.718 grad(E)=0.987 E(BOND)=1082.119 E(ANGL)=390.223 | | E(DIHE)=3880.226 E(IMPR)=94.097 E(VDW )=3027.491 E(ELEC)=-42760.900 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=42.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-34237.743 grad(E)=1.072 E(BOND)=1082.329 E(ANGL)=390.266 | | E(DIHE)=3880.237 E(IMPR)=94.277 E(VDW )=3027.697 E(ELEC)=-42761.576 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=42.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-34242.117 grad(E)=0.740 E(BOND)=1082.920 E(ANGL)=389.958 | | E(DIHE)=3880.475 E(IMPR)=93.689 E(VDW )=3029.914 E(ELEC)=-42768.132 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=42.967 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-34242.960 grad(E)=1.005 E(BOND)=1083.933 E(ANGL)=390.142 | | E(DIHE)=3880.663 E(IMPR)=94.256 E(VDW )=3031.480 E(ELEC)=-42772.530 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=43.004 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-34246.952 grad(E)=1.197 E(BOND)=1083.708 E(ANGL)=388.945 | | E(DIHE)=3880.656 E(IMPR)=94.576 E(VDW )=3035.533 E(ELEC)=-42779.589 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=43.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-34247.022 grad(E)=1.052 E(BOND)=1083.587 E(ANGL)=388.990 | | E(DIHE)=3880.652 E(IMPR)=94.275 E(VDW )=3035.048 E(ELEC)=-42778.774 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=43.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-34249.559 grad(E)=1.323 E(BOND)=1084.412 E(ANGL)=388.060 | | E(DIHE)=3880.811 E(IMPR)=94.847 E(VDW )=3039.050 E(ELEC)=-42786.092 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=43.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-34249.975 grad(E)=0.918 E(BOND)=1083.965 E(ANGL)=388.183 | | E(DIHE)=3880.761 E(IMPR)=93.977 E(VDW )=3037.932 E(ELEC)=-42784.099 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=43.251 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-34253.080 grad(E)=0.746 E(BOND)=1084.604 E(ANGL)=387.825 | | E(DIHE)=3880.831 E(IMPR)=93.516 E(VDW )=3040.332 E(ELEC)=-42789.558 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=43.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-34253.609 grad(E)=1.064 E(BOND)=1085.394 E(ANGL)=387.850 | | E(DIHE)=3880.886 E(IMPR)=93.902 E(VDW )=3041.855 E(ELEC)=-42792.918 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=43.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-34255.439 grad(E)=1.534 E(BOND)=1087.085 E(ANGL)=388.292 | | E(DIHE)=3880.888 E(IMPR)=94.523 E(VDW )=3046.242 E(ELEC)=-42801.981 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=43.374 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-34256.037 grad(E)=0.963 E(BOND)=1086.345 E(ANGL)=388.025 | | E(DIHE)=3880.883 E(IMPR)=93.449 E(VDW )=3044.761 E(ELEC)=-42798.979 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=43.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-34258.867 grad(E)=0.639 E(BOND)=1086.013 E(ANGL)=387.940 | | E(DIHE)=3880.714 E(IMPR)=92.976 E(VDW )=3047.344 E(ELEC)=-42803.349 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=43.390 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-34259.490 grad(E)=0.854 E(BOND)=1086.175 E(ANGL)=388.148 | | E(DIHE)=3880.605 E(IMPR)=93.331 E(VDW )=3049.299 E(ELEC)=-42806.571 | | E(HARM)=0.000 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=43.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-34262.346 grad(E)=0.931 E(BOND)=1084.377 E(ANGL)=387.296 | | E(DIHE)=3880.382 E(IMPR)=93.566 E(VDW )=3053.116 E(ELEC)=-42810.666 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=43.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-34262.353 grad(E)=0.980 E(BOND)=1084.314 E(ANGL)=387.273 | | E(DIHE)=3880.371 E(IMPR)=93.661 E(VDW )=3053.324 E(ELEC)=-42810.885 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=43.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-34264.664 grad(E)=1.072 E(BOND)=1082.728 E(ANGL)=386.465 | | E(DIHE)=3880.485 E(IMPR)=94.213 E(VDW )=3057.499 E(ELEC)=-42815.700 | | E(HARM)=0.000 E(CDIH)=6.148 E(NCS )=0.000 E(NOE )=43.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-34264.753 grad(E)=0.885 E(BOND)=1082.902 E(ANGL)=386.539 | | E(DIHE)=3880.464 E(IMPR)=93.818 E(VDW )=3056.813 E(ELEC)=-42814.923 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=43.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-34267.412 grad(E)=0.588 E(BOND)=1082.314 E(ANGL)=386.491 | | E(DIHE)=3880.415 E(IMPR)=93.755 E(VDW )=3059.700 E(ELEC)=-42819.722 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=43.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-34267.809 grad(E)=0.772 E(BOND)=1082.308 E(ANGL)=386.663 | | E(DIHE)=3880.403 E(IMPR)=94.235 E(VDW )=3061.361 E(ELEC)=-42822.421 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=43.515 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-34270.306 grad(E)=0.790 E(BOND)=1082.567 E(ANGL)=387.325 | | E(DIHE)=3880.196 E(IMPR)=94.200 E(VDW )=3065.019 E(ELEC)=-42829.245 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=43.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-34270.319 grad(E)=0.850 E(BOND)=1082.634 E(ANGL)=387.407 | | E(DIHE)=3880.181 E(IMPR)=94.295 E(VDW )=3065.312 E(ELEC)=-42829.782 | | E(HARM)=0.000 E(CDIH)=6.076 E(NCS )=0.000 E(NOE )=43.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-34272.156 grad(E)=1.100 E(BOND)=1083.232 E(ANGL)=387.744 | | E(DIHE)=3880.220 E(IMPR)=94.522 E(VDW )=3069.156 E(ELEC)=-42836.686 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=43.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-34272.298 grad(E)=0.848 E(BOND)=1083.007 E(ANGL)=387.613 | | E(DIHE)=3880.209 E(IMPR)=94.120 E(VDW )=3068.331 E(ELEC)=-42835.227 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=43.593 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-34274.661 grad(E)=0.751 E(BOND)=1083.231 E(ANGL)=387.020 | | E(DIHE)=3880.277 E(IMPR)=93.786 E(VDW )=3071.248 E(ELEC)=-42839.895 | | E(HARM)=0.000 E(CDIH)=6.055 E(NCS )=0.000 E(NOE )=43.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-34274.757 grad(E)=0.912 E(BOND)=1083.401 E(ANGL)=386.950 | | E(DIHE)=3880.297 E(IMPR)=93.975 E(VDW )=3071.978 E(ELEC)=-42841.039 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=43.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-34276.701 grad(E)=0.998 E(BOND)=1084.189 E(ANGL)=386.114 | | E(DIHE)=3880.326 E(IMPR)=94.103 E(VDW )=3075.584 E(ELEC)=-42846.712 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=43.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-34276.790 grad(E)=0.811 E(BOND)=1083.981 E(ANGL)=386.211 | | E(DIHE)=3880.319 E(IMPR)=93.791 E(VDW )=3074.950 E(ELEC)=-42845.733 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=43.635 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-34279.100 grad(E)=0.530 E(BOND)=1084.567 E(ANGL)=385.717 | | E(DIHE)=3880.288 E(IMPR)=93.366 E(VDW )=3077.274 E(ELEC)=-42849.993 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=43.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-34279.651 grad(E)=0.700 E(BOND)=1085.422 E(ANGL)=385.589 | | E(DIHE)=3880.279 E(IMPR)=93.547 E(VDW )=3079.133 E(ELEC)=-42853.315 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=43.628 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-34282.044 grad(E)=0.697 E(BOND)=1086.574 E(ANGL)=385.569 | | E(DIHE)=3880.010 E(IMPR)=93.728 E(VDW )=3082.230 E(ELEC)=-42859.925 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=43.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-34282.078 grad(E)=0.785 E(BOND)=1086.815 E(ANGL)=385.623 | | E(DIHE)=3879.978 E(IMPR)=93.884 E(VDW )=3082.658 E(ELEC)=-42860.819 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=43.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-34283.342 grad(E)=1.224 E(BOND)=1087.937 E(ANGL)=385.709 | | E(DIHE)=3879.801 E(IMPR)=94.729 E(VDW )=3086.170 E(ELEC)=-42867.536 | | E(HARM)=0.000 E(CDIH)=6.231 E(NCS )=0.000 E(NOE )=43.617 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-34283.719 grad(E)=0.787 E(BOND)=1087.421 E(ANGL)=385.601 | | E(DIHE)=3879.854 E(IMPR)=93.928 E(VDW )=3085.016 E(ELEC)=-42865.363 | | E(HARM)=0.000 E(CDIH)=6.209 E(NCS )=0.000 E(NOE )=43.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-34285.661 grad(E)=0.616 E(BOND)=1087.256 E(ANGL)=385.375 | | E(DIHE)=3879.930 E(IMPR)=93.635 E(VDW )=3087.393 E(ELEC)=-42869.059 | | E(HARM)=0.000 E(CDIH)=6.186 E(NCS )=0.000 E(NOE )=43.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-34285.728 grad(E)=0.733 E(BOND)=1087.305 E(ANGL)=385.381 | | E(DIHE)=3879.951 E(IMPR)=93.775 E(VDW )=3087.936 E(ELEC)=-42869.886 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=43.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-34287.838 grad(E)=0.699 E(BOND)=1086.303 E(ANGL)=385.249 | | E(DIHE)=3879.957 E(IMPR)=93.454 E(VDW )=3090.666 E(ELEC)=-42873.232 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=43.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-34287.938 grad(E)=0.866 E(BOND)=1086.145 E(ANGL)=385.293 | | E(DIHE)=3879.964 E(IMPR)=93.618 E(VDW )=3091.416 E(ELEC)=-42874.131 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=43.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-34289.341 grad(E)=1.085 E(BOND)=1085.362 E(ANGL)=385.829 | | E(DIHE)=3879.850 E(IMPR)=93.810 E(VDW )=3095.188 E(ELEC)=-42879.119 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=43.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-34289.556 grad(E)=0.761 E(BOND)=1085.484 E(ANGL)=385.621 | | E(DIHE)=3879.877 E(IMPR)=93.342 E(VDW )=3094.167 E(ELEC)=-42877.789 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=43.639 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-34291.400 grad(E)=0.510 E(BOND)=1085.214 E(ANGL)=386.027 | | E(DIHE)=3879.782 E(IMPR)=92.899 E(VDW )=3096.445 E(ELEC)=-42881.521 | | E(HARM)=0.000 E(CDIH)=6.113 E(NCS )=0.000 E(NOE )=43.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-34291.926 grad(E)=0.686 E(BOND)=1085.332 E(ANGL)=386.630 | | E(DIHE)=3879.712 E(IMPR)=92.951 E(VDW )=3098.509 E(ELEC)=-42884.835 | | E(HARM)=0.000 E(CDIH)=6.131 E(NCS )=0.000 E(NOE )=43.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-34293.392 grad(E)=0.938 E(BOND)=1085.540 E(ANGL)=386.429 | | E(DIHE)=3879.630 E(IMPR)=93.753 E(VDW )=3102.094 E(ELEC)=-42890.572 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=43.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-34293.480 grad(E)=0.747 E(BOND)=1085.427 E(ANGL)=386.424 | | E(DIHE)=3879.644 E(IMPR)=93.359 E(VDW )=3101.397 E(ELEC)=-42889.471 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=43.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-34295.221 grad(E)=0.559 E(BOND)=1085.624 E(ANGL)=385.583 | | E(DIHE)=3879.543 E(IMPR)=93.380 E(VDW )=3104.300 E(ELEC)=-42893.361 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=43.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-34295.246 grad(E)=0.627 E(BOND)=1085.710 E(ANGL)=385.505 | | E(DIHE)=3879.531 E(IMPR)=93.488 E(VDW )=3104.699 E(ELEC)=-42893.888 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=43.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-34296.774 grad(E)=0.623 E(BOND)=1085.667 E(ANGL)=384.829 | | E(DIHE)=3879.527 E(IMPR)=93.462 E(VDW )=3106.987 E(ELEC)=-42896.973 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=43.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-34296.857 grad(E)=0.785 E(BOND)=1085.740 E(ANGL)=384.687 | | E(DIHE)=3879.529 E(IMPR)=93.659 E(VDW )=3107.668 E(ELEC)=-42897.877 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=43.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1224480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-34298.385 grad(E)=0.724 E(BOND)=1086.445 E(ANGL)=384.374 | | E(DIHE)=3879.629 E(IMPR)=93.493 E(VDW )=3110.600 E(ELEC)=-42902.743 | | E(HARM)=0.000 E(CDIH)=6.181 E(NCS )=0.000 E(NOE )=43.635 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-34298.389 grad(E)=0.686 E(BOND)=1086.393 E(ANGL)=384.379 | | E(DIHE)=3879.624 E(IMPR)=93.453 E(VDW )=3110.453 E(ELEC)=-42902.501 | | E(HARM)=0.000 E(CDIH)=6.177 E(NCS )=0.000 E(NOE )=43.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-34299.979 grad(E)=0.519 E(BOND)=1087.258 E(ANGL)=384.501 | | E(DIHE)=3879.750 E(IMPR)=93.014 E(VDW )=3112.602 E(ELEC)=-42906.942 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=43.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-34300.211 grad(E)=0.712 E(BOND)=1087.906 E(ANGL)=384.678 | | E(DIHE)=3879.830 E(IMPR)=93.104 E(VDW )=3113.810 E(ELEC)=-42909.401 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=43.644 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-34301.439 grad(E)=1.022 E(BOND)=1089.390 E(ANGL)=385.125 | | E(DIHE)=3879.862 E(IMPR)=93.305 E(VDW )=3117.124 E(ELEC)=-42916.133 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=43.660 | | 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= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-34301.585 grad(E)=0.751 E(BOND)=1088.945 E(ANGL)=384.960 | | E(DIHE)=3879.852 E(IMPR)=92.960 E(VDW )=3116.301 E(ELEC)=-42914.481 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=43.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-34303.211 grad(E)=0.526 E(BOND)=1089.385 E(ANGL)=384.889 | | E(DIHE)=3879.766 E(IMPR)=92.865 E(VDW )=3118.723 E(ELEC)=-42918.706 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=43.670 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-34303.268 grad(E)=0.621 E(BOND)=1089.558 E(ANGL)=384.920 | | E(DIHE)=3879.752 E(IMPR)=93.014 E(VDW )=3119.275 E(ELEC)=-42919.654 | | E(HARM)=0.000 E(CDIH)=6.194 E(NCS )=0.000 E(NOE )=43.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-34304.885 grad(E)=0.443 E(BOND)=1088.861 E(ANGL)=384.430 | | E(DIHE)=3879.895 E(IMPR)=92.737 E(VDW )=3121.266 E(ELEC)=-42921.962 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=43.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-34305.199 grad(E)=0.613 E(BOND)=1088.651 E(ANGL)=384.269 | | E(DIHE)=3880.003 E(IMPR)=92.843 E(VDW )=3122.631 E(ELEC)=-42923.510 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=43.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0004 ----------------------- | Etotal =-34306.436 grad(E)=0.963 E(BOND)=1088.161 E(ANGL)=384.111 | | E(DIHE)=3880.030 E(IMPR)=93.385 E(VDW )=3125.960 E(ELEC)=-42928.053 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=43.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-34306.599 grad(E)=0.701 E(BOND)=1088.183 E(ANGL)=384.091 | | E(DIHE)=3880.021 E(IMPR)=92.954 E(VDW )=3125.104 E(ELEC)=-42926.903 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=43.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-34308.210 grad(E)=0.551 E(BOND)=1088.145 E(ANGL)=384.419 | | E(DIHE)=3879.814 E(IMPR)=92.542 E(VDW )=3127.619 E(ELEC)=-42930.747 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=43.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-34308.247 grad(E)=0.637 E(BOND)=1088.205 E(ANGL)=384.520 | | E(DIHE)=3879.780 E(IMPR)=92.594 E(VDW )=3128.070 E(ELEC)=-42931.424 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=43.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-34309.759 grad(E)=0.679 E(BOND)=1087.906 E(ANGL)=385.006 | | E(DIHE)=3879.720 E(IMPR)=92.363 E(VDW )=3130.437 E(ELEC)=-42935.205 | | E(HARM)=0.000 E(CDIH)=6.184 E(NCS )=0.000 E(NOE )=43.830 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-34309.778 grad(E)=0.760 E(BOND)=1087.909 E(ANGL)=385.093 | | E(DIHE)=3879.715 E(IMPR)=92.428 E(VDW )=3130.738 E(ELEC)=-42935.678 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=43.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-34311.002 grad(E)=0.762 E(BOND)=1087.649 E(ANGL)=385.303 | | E(DIHE)=3879.824 E(IMPR)=92.268 E(VDW )=3133.396 E(ELEC)=-42939.504 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=43.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-34311.053 grad(E)=0.623 E(BOND)=1087.642 E(ANGL)=385.238 | | E(DIHE)=3879.804 E(IMPR)=92.131 E(VDW )=3132.948 E(ELEC)=-42938.869 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=43.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-34312.295 grad(E)=0.435 E(BOND)=1087.308 E(ANGL)=384.750 | | E(DIHE)=3879.799 E(IMPR)=91.967 E(VDW )=3134.494 E(ELEC)=-42940.659 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=43.910 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-34312.609 grad(E)=0.604 E(BOND)=1087.243 E(ANGL)=384.477 | | E(DIHE)=3879.803 E(IMPR)=92.153 E(VDW )=3135.773 E(ELEC)=-42942.113 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=43.936 | | 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= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-34313.587 grad(E)=0.921 E(BOND)=1087.641 E(ANGL)=384.117 | | E(DIHE)=3879.696 E(IMPR)=92.706 E(VDW )=3138.510 E(ELEC)=-42946.341 | | E(HARM)=0.000 E(CDIH)=6.089 E(NCS )=0.000 E(NOE )=43.996 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-34313.709 grad(E)=0.674 E(BOND)=1087.472 E(ANGL)=384.163 | | E(DIHE)=3879.721 E(IMPR)=92.327 E(VDW )=3137.819 E(ELEC)=-42945.286 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-34314.976 grad(E)=0.488 E(BOND)=1088.146 E(ANGL)=384.187 | | E(DIHE)=3879.708 E(IMPR)=92.299 E(VDW )=3139.977 E(ELEC)=-42949.379 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=44.018 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-34315.006 grad(E)=0.563 E(BOND)=1088.314 E(ANGL)=384.222 | | E(DIHE)=3879.707 E(IMPR)=92.404 E(VDW )=3140.368 E(ELEC)=-42950.113 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=44.025 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-34316.301 grad(E)=0.407 E(BOND)=1088.902 E(ANGL)=384.381 | | E(DIHE)=3879.636 E(IMPR)=92.219 E(VDW )=3142.271 E(ELEC)=-42953.804 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=44.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-34316.590 grad(E)=0.573 E(BOND)=1089.557 E(ANGL)=384.640 | | E(DIHE)=3879.591 E(IMPR)=92.356 E(VDW )=3143.707 E(ELEC)=-42956.549 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=44.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-34317.633 grad(E)=0.960 E(BOND)=1090.358 E(ANGL)=384.393 | | E(DIHE)=3879.536 E(IMPR)=92.614 E(VDW )=3146.999 E(ELEC)=-42961.644 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=43.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-34317.771 grad(E)=0.701 E(BOND)=1090.066 E(ANGL)=384.399 | | E(DIHE)=3879.548 E(IMPR)=92.309 E(VDW )=3146.153 E(ELEC)=-42960.350 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=43.996 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-34318.905 grad(E)=0.597 E(BOND)=1090.406 E(ANGL)=383.989 | | E(DIHE)=3879.502 E(IMPR)=92.191 E(VDW )=3148.663 E(ELEC)=-42963.750 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=43.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-34318.907 grad(E)=0.574 E(BOND)=1090.384 E(ANGL)=383.998 | | E(DIHE)=3879.503 E(IMPR)=92.169 E(VDW )=3148.567 E(ELEC)=-42963.621 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=43.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-34319.966 grad(E)=0.443 E(BOND)=1090.222 E(ANGL)=383.652 | | E(DIHE)=3879.420 E(IMPR)=92.268 E(VDW )=3150.267 E(ELEC)=-42965.830 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=43.957 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-34320.158 grad(E)=0.627 E(BOND)=1090.241 E(ANGL)=383.508 | | E(DIHE)=3879.370 E(IMPR)=92.589 E(VDW )=3151.373 E(ELEC)=-42967.249 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=43.951 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-34321.232 grad(E)=0.632 E(BOND)=1090.425 E(ANGL)=383.734 | | E(DIHE)=3879.269 E(IMPR)=92.560 E(VDW )=3154.160 E(ELEC)=-42971.328 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=43.943 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-34321.254 grad(E)=0.548 E(BOND)=1090.370 E(ANGL)=383.684 | | E(DIHE)=3879.280 E(IMPR)=92.469 E(VDW )=3153.811 E(ELEC)=-42970.823 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=43.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-34322.370 grad(E)=0.404 E(BOND)=1090.577 E(ANGL)=384.139 | | E(DIHE)=3879.240 E(IMPR)=92.307 E(VDW )=3155.458 E(ELEC)=-42974.044 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=43.953 | | 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= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-34322.509 grad(E)=0.540 E(BOND)=1090.813 E(ANGL)=384.443 | | E(DIHE)=3879.224 E(IMPR)=92.407 E(VDW )=3156.289 E(ELEC)=-42975.648 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=43.958 | | 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= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-34323.520 grad(E)=0.731 E(BOND)=1090.648 E(ANGL)=384.373 | | E(DIHE)=3879.075 E(IMPR)=92.812 E(VDW )=3158.647 E(ELEC)=-42979.159 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=44.010 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-34323.551 grad(E)=0.619 E(BOND)=1090.631 E(ANGL)=384.360 | | E(DIHE)=3879.095 E(IMPR)=92.647 E(VDW )=3158.299 E(ELEC)=-42978.648 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=44.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-34324.567 grad(E)=0.539 E(BOND)=1090.044 E(ANGL)=384.088 | | E(DIHE)=3879.031 E(IMPR)=92.527 E(VDW )=3160.310 E(ELEC)=-42980.736 | | E(HARM)=0.000 E(CDIH)=6.117 E(NCS )=0.000 E(NOE )=44.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-34324.567 grad(E)=0.526 E(BOND)=1090.052 E(ANGL)=384.090 | | E(DIHE)=3879.032 E(IMPR)=92.515 E(VDW )=3160.262 E(ELEC)=-42980.686 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=44.052 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-34325.595 grad(E)=0.374 E(BOND)=1089.420 E(ANGL)=383.922 | | E(DIHE)=3879.032 E(IMPR)=92.332 E(VDW )=3161.544 E(ELEC)=-42982.029 | | E(HARM)=0.000 E(CDIH)=6.112 E(NCS )=0.000 E(NOE )=44.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-34325.791 grad(E)=0.515 E(BOND)=1089.146 E(ANGL)=383.900 | | E(DIHE)=3879.040 E(IMPR)=92.432 E(VDW )=3162.410 E(ELEC)=-42982.919 | | E(HARM)=0.000 E(CDIH)=6.115 E(NCS )=0.000 E(NOE )=44.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-34326.651 grad(E)=0.799 E(BOND)=1089.239 E(ANGL)=384.066 | | E(DIHE)=3879.067 E(IMPR)=92.851 E(VDW )=3164.358 E(ELEC)=-42986.403 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=44.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-34326.718 grad(E)=0.620 E(BOND)=1089.163 E(ANGL)=383.994 | | E(DIHE)=3879.059 E(IMPR)=92.619 E(VDW )=3163.940 E(ELEC)=-42985.666 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=44.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-34327.579 grad(E)=0.538 E(BOND)=1089.714 E(ANGL)=384.253 | | E(DIHE)=3879.116 E(IMPR)=92.636 E(VDW )=3165.476 E(ELEC)=-42988.930 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=44.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-34327.584 grad(E)=0.501 E(BOND)=1089.666 E(ANGL)=384.228 | | E(DIHE)=3879.112 E(IMPR)=92.598 E(VDW )=3165.375 E(ELEC)=-42988.718 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=44.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-34328.440 grad(E)=0.363 E(BOND)=1089.934 E(ANGL)=384.173 | | E(DIHE)=3879.151 E(IMPR)=92.559 E(VDW )=3166.279 E(ELEC)=-42990.657 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=44.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-34328.734 grad(E)=0.527 E(BOND)=1090.400 E(ANGL)=384.235 | | E(DIHE)=3879.197 E(IMPR)=92.749 E(VDW )=3167.217 E(ELEC)=-42992.634 | | E(HARM)=0.000 E(CDIH)=6.088 E(NCS )=0.000 E(NOE )=44.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-34329.360 grad(E)=0.832 E(BOND)=1090.809 E(ANGL)=384.004 | | E(DIHE)=3879.129 E(IMPR)=93.107 E(VDW )=3169.110 E(ELEC)=-42995.564 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=43.971 | | 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= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-34329.524 grad(E)=0.548 E(BOND)=1090.620 E(ANGL)=384.035 | | E(DIHE)=3879.149 E(IMPR)=92.749 E(VDW )=3168.513 E(ELEC)=-42994.650 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=43.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-34330.493 grad(E)=0.399 E(BOND)=1090.730 E(ANGL)=383.861 | | E(DIHE)=3879.142 E(IMPR)=92.416 E(VDW )=3169.807 E(ELEC)=-42996.472 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=43.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-34330.545 grad(E)=0.489 E(BOND)=1090.830 E(ANGL)=383.853 | | E(DIHE)=3879.143 E(IMPR)=92.423 E(VDW )=3170.189 E(ELEC)=-42997.000 | | E(HARM)=0.000 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=43.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-34331.417 grad(E)=0.513 E(BOND)=1091.367 E(ANGL)=383.815 | | E(DIHE)=3879.245 E(IMPR)=92.270 E(VDW )=3171.421 E(ELEC)=-42999.546 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=43.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-34331.421 grad(E)=0.548 E(BOND)=1091.418 E(ANGL)=383.820 | | E(DIHE)=3879.252 E(IMPR)=92.294 E(VDW )=3171.509 E(ELEC)=-42999.725 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=43.886 | | E(COUP)=0.000 E(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 =-34332.290 grad(E)=0.503 E(BOND)=1092.243 E(ANGL)=384.096 | | E(DIHE)=3879.261 E(IMPR)=92.107 E(VDW )=3172.792 E(ELEC)=-43002.767 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=43.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-34332.290 grad(E)=0.499 E(BOND)=1092.235 E(ANGL)=384.093 | | E(DIHE)=3879.261 E(IMPR)=92.104 E(VDW )=3172.782 E(ELEC)=-43002.744 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=43.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-34333.127 grad(E)=0.475 E(BOND)=1092.433 E(ANGL)=384.285 | | E(DIHE)=3879.242 E(IMPR)=92.077 E(VDW )=3173.835 E(ELEC)=-43004.872 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=43.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-34333.148 grad(E)=0.556 E(BOND)=1092.501 E(ANGL)=384.340 | | E(DIHE)=3879.239 E(IMPR)=92.152 E(VDW )=3174.034 E(ELEC)=-43005.268 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=43.757 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-34333.856 grad(E)=0.595 E(BOND)=1092.189 E(ANGL)=384.265 | | E(DIHE)=3879.200 E(IMPR)=92.426 E(VDW )=3175.294 E(ELEC)=-43006.956 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=43.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-34333.878 grad(E)=0.500 E(BOND)=1092.211 E(ANGL)=384.261 | | E(DIHE)=3879.205 E(IMPR)=92.302 E(VDW )=3175.105 E(ELEC)=-43006.706 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=43.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-34334.693 grad(E)=0.334 E(BOND)=1091.576 E(ANGL)=383.894 | | E(DIHE)=3879.138 E(IMPR)=92.363 E(VDW )=3175.959 E(ELEC)=-43007.327 | | E(HARM)=0.000 E(CDIH)=6.045 E(NCS )=0.000 E(NOE )=43.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-34334.835 grad(E)=0.442 E(BOND)=1091.286 E(ANGL)=383.728 | | E(DIHE)=3879.100 E(IMPR)=92.580 E(VDW )=3176.502 E(ELEC)=-43007.712 | | E(HARM)=0.000 E(CDIH)=6.050 E(NCS )=0.000 E(NOE )=43.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-34335.749 grad(E)=0.376 E(BOND)=1090.969 E(ANGL)=383.584 | | E(DIHE)=3879.069 E(IMPR)=92.582 E(VDW )=3177.519 E(ELEC)=-43009.157 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=43.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-34335.794 grad(E)=0.464 E(BOND)=1090.950 E(ANGL)=383.587 | | E(DIHE)=3879.063 E(IMPR)=92.665 E(VDW )=3177.805 E(ELEC)=-43009.554 | | E(HARM)=0.000 E(CDIH)=6.118 E(NCS )=0.000 E(NOE )=43.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-34336.307 grad(E)=0.787 E(BOND)=1091.175 E(ANGL)=383.933 | | E(DIHE)=3879.014 E(IMPR)=93.100 E(VDW )=3179.164 E(ELEC)=-43012.311 | | E(HARM)=0.000 E(CDIH)=6.098 E(NCS )=0.000 E(NOE )=43.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-34336.449 grad(E)=0.517 E(BOND)=1091.049 E(ANGL)=383.788 | | E(DIHE)=3879.028 E(IMPR)=92.758 E(VDW )=3178.729 E(ELEC)=-43011.439 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=43.536 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-34337.241 grad(E)=0.366 E(BOND)=1091.225 E(ANGL)=383.957 | | E(DIHE)=3879.039 E(IMPR)=92.545 E(VDW )=3179.743 E(ELEC)=-43013.325 | | E(HARM)=0.000 E(CDIH)=6.073 E(NCS )=0.000 E(NOE )=43.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-34337.278 grad(E)=0.442 E(BOND)=1091.319 E(ANGL)=384.034 | | E(DIHE)=3879.043 E(IMPR)=92.575 E(VDW )=3180.018 E(ELEC)=-43013.828 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=43.493 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-34338.011 grad(E)=0.402 E(BOND)=1091.277 E(ANGL)=383.792 | | E(DIHE)=3878.988 E(IMPR)=92.493 E(VDW )=3180.894 E(ELEC)=-43015.013 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=43.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-34338.043 grad(E)=0.491 E(BOND)=1091.305 E(ANGL)=383.755 | | E(DIHE)=3878.975 E(IMPR)=92.557 E(VDW )=3181.120 E(ELEC)=-43015.313 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=43.454 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-34338.632 grad(E)=0.553 E(BOND)=1091.487 E(ANGL)=383.338 | | E(DIHE)=3878.862 E(IMPR)=92.729 E(VDW )=3182.118 E(ELEC)=-43016.721 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=43.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-34338.665 grad(E)=0.440 E(BOND)=1091.423 E(ANGL)=383.397 | | E(DIHE)=3878.883 E(IMPR)=92.609 E(VDW )=3181.930 E(ELEC)=-43016.459 | | E(HARM)=0.000 E(CDIH)=6.133 E(NCS )=0.000 E(NOE )=43.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-34339.284 grad(E)=0.377 E(BOND)=1091.687 E(ANGL)=383.227 | | E(DIHE)=3878.829 E(IMPR)=92.638 E(VDW )=3182.502 E(ELEC)=-43017.653 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=43.390 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-34339.322 grad(E)=0.475 E(BOND)=1091.806 E(ANGL)=383.197 | | E(DIHE)=3878.813 E(IMPR)=92.739 E(VDW )=3182.685 E(ELEC)=-43018.028 | | E(HARM)=0.000 E(CDIH)=6.086 E(NCS )=0.000 E(NOE )=43.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-34339.895 grad(E)=0.506 E(BOND)=1092.414 E(ANGL)=383.414 | | E(DIHE)=3878.715 E(IMPR)=92.751 E(VDW )=3183.428 E(ELEC)=-43019.981 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=43.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-34339.904 grad(E)=0.446 E(BOND)=1092.331 E(ANGL)=383.381 | | E(DIHE)=3878.725 E(IMPR)=92.702 E(VDW )=3183.343 E(ELEC)=-43019.762 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=43.344 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-34340.579 grad(E)=0.304 E(BOND)=1092.736 E(ANGL)=383.664 | | E(DIHE)=3878.624 E(IMPR)=92.564 E(VDW )=3183.885 E(ELEC)=-43021.405 | | E(HARM)=0.000 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=43.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-34340.656 grad(E)=0.394 E(BOND)=1092.992 E(ANGL)=383.838 | | E(DIHE)=3878.579 E(IMPR)=92.619 E(VDW )=3184.144 E(ELEC)=-43022.173 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=43.307 | | 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= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-34341.402 grad(E)=0.303 E(BOND)=1092.997 E(ANGL)=383.798 | | E(DIHE)=3878.535 E(IMPR)=92.440 E(VDW )=3184.696 E(ELEC)=-43023.292 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=43.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-34341.462 grad(E)=0.390 E(BOND)=1093.075 E(ANGL)=383.831 | | E(DIHE)=3878.522 E(IMPR)=92.454 E(VDW )=3184.909 E(ELEC)=-43023.712 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=43.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-34342.040 grad(E)=0.644 E(BOND)=1092.585 E(ANGL)=383.443 | | E(DIHE)=3878.725 E(IMPR)=92.619 E(VDW )=3185.588 E(ELEC)=-43024.422 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=43.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-34342.086 grad(E)=0.500 E(BOND)=1092.647 E(ANGL)=383.500 | | E(DIHE)=3878.681 E(IMPR)=92.491 E(VDW )=3185.440 E(ELEC)=-43024.272 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=43.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-34342.628 grad(E)=0.464 E(BOND)=1092.351 E(ANGL)=383.310 | | E(DIHE)=3878.820 E(IMPR)=92.472 E(VDW )=3185.997 E(ELEC)=-43024.976 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=43.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-34342.637 grad(E)=0.407 E(BOND)=1092.370 E(ANGL)=383.323 | | E(DIHE)=3878.803 E(IMPR)=92.429 E(VDW )=3185.932 E(ELEC)=-43024.896 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=43.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-34343.182 grad(E)=0.302 E(BOND)=1092.280 E(ANGL)=383.325 | | E(DIHE)=3878.758 E(IMPR)=92.473 E(VDW )=3186.253 E(ELEC)=-43025.699 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=43.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-34343.349 grad(E)=0.443 E(BOND)=1092.298 E(ANGL)=383.391 | | E(DIHE)=3878.718 E(IMPR)=92.674 E(VDW )=3186.563 E(ELEC)=-43026.452 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=43.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-34343.701 grad(E)=0.664 E(BOND)=1092.440 E(ANGL)=383.585 | | E(DIHE)=3878.619 E(IMPR)=93.016 E(VDW )=3187.083 E(ELEC)=-43028.009 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=43.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-34343.823 grad(E)=0.416 E(BOND)=1092.352 E(ANGL)=383.494 | | E(DIHE)=3878.651 E(IMPR)=92.736 E(VDW )=3186.905 E(ELEC)=-43027.488 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=43.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-34344.370 grad(E)=0.306 E(BOND)=1092.244 E(ANGL)=383.526 | | E(DIHE)=3878.636 E(IMPR)=92.588 E(VDW )=3187.125 E(ELEC)=-43028.043 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=43.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-34344.428 grad(E)=0.400 E(BOND)=1092.244 E(ANGL)=383.570 | | E(DIHE)=3878.632 E(IMPR)=92.620 E(VDW )=3187.226 E(ELEC)=-43028.288 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=43.365 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.251 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.993 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.223 E(NOE)= 2.480 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.560 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.200 E(NOE)= 2.008 ========== spectrum 1 restraint 919 ========== set-i-atoms 133 GLU HN set-j-atoms 133 GLU HG1 R= 3.991 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.201 E(NOE)= 2.014 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.244 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.204 E(NOE)= 2.083 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 5 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 5 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.117 E(NOE)= 0.690 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.395 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.255 E(NOE)= 3.251 ========== spectrum 1 restraint 74 ========== set-i-atoms 133 GLU HN set-j-atoms 133 GLU HG2 R= 3.924 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.134 E(NOE)= 0.897 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.098 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.198 E(NOE)= 1.951 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.993 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.223 E(NOE)= 2.480 ========== spectrum 1 restraint 124 ========== set-i-atoms 172 ASP HA set-j-atoms 173 GLN HN R= 3.395 NOE= 0.00 (- 0.00/+ 3.28) Delta= -0.115 E(NOE)= 0.661 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.560 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.200 E(NOE)= 2.008 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.288 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.138 E(NOE)= 0.947 ========== spectrum 1 restraint 368 ========== set-i-atoms 74 LYS HD2 set-j-atoms 75 VAL HN R= 5.325 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.175 E(NOE)= 1.528 ========== spectrum 1 restraint 505 ========== set-i-atoms 62 CYS HB2 set-j-atoms 118 TRP HZ3 R= 5.341 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.101 E(NOE)= 0.514 ========== spectrum 1 restraint 513 ========== set-i-atoms 107 ASN HD22 set-j-atoms 109 GLU HB1 R= 5.453 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.133 E(NOE)= 0.891 ========== spectrum 1 restraint 606 ========== set-i-atoms 34 VAL HA set-j-atoms 37 ASP HN R= 5.147 NOE= 0.00 (- 0.00/+ 5.04) Delta= -0.107 E(NOE)= 0.573 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.525 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.155 E(NOE)= 1.205 ========== spectrum 1 restraint 658 ========== set-i-atoms 16 GLN HA set-j-atoms 17 LEU HN R= 3.052 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.152 E(NOE)= 1.159 ========== spectrum 1 restraint 919 ========== set-i-atoms 133 GLU HN set-j-atoms 133 GLU HG1 R= 3.991 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.201 E(NOE)= 2.014 ========== spectrum 1 restraint 1173 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 60 TYR HD1 60 TYR HD2 R= 4.989 NOE= 0.00 (- 0.00/+ 4.86) Delta= -0.129 E(NOE)= 0.830 ========== 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= 4.124 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 1508 ========== set-i-atoms 53 PHE HD1 53 PHE HD2 set-j-atoms 126 MET HG1 126 MET HG2 R= 4.001 NOE= 0.00 (- 0.00/+ 3.85) Delta= -0.151 E(NOE)= 1.147 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.398 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.188 E(NOE)= 1.767 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.440 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 1893 ========== set-i-atoms 137 ARG HG1 137 ARG HG2 set-j-atoms 138 LEU HB1 138 LEU HB2 R= 4.265 NOE= 0.00 (- 0.00/+ 4.14) Delta= -0.125 E(NOE)= 0.782 ========== spectrum 1 restraint 1908 ========== set-i-atoms 140 LYS HG1 140 LYS HG2 set-j-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 R= 4.244 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.204 E(NOE)= 2.083 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.512 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.112 E(NOE)= 0.632 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 23 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.1)= 23 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.208817E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.734 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.734001 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.405 1.458 -0.053 0.707 250.000 ( 53 CA | 53 C ) 1.471 1.525 -0.054 0.730 250.000 ( 86 CG | 86 ND2 ) 1.276 1.328 -0.052 0.679 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.190190E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 100.205 108.051 -7.846 0.938 50.000 ( 3 N | 3 CA | 3 CB ) 115.524 110.476 5.048 1.941 250.000 ( 3 HA | 3 CA | 3 C ) 101.261 108.991 -7.731 0.910 50.000 ( 13 HA | 13 CA | 13 C ) 103.869 108.991 -5.122 0.400 50.000 ( 15 CG | 15 CD2 | 15 HD23) 102.343 109.473 -7.130 0.774 50.000 ( 25 CB | 25 OG | 25 HG ) 103.893 109.497 -5.603 0.478 50.000 ( 36 N | 36 CA | 36 HA ) 102.788 108.051 -5.263 0.422 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.768 120.002 -5.233 0.417 50.000 ( 55 N | 55 CA | 55 C ) 104.149 111.140 -6.991 3.722 250.000 ( 72 CD2 | 72 NE2 | 72 HE2 ) 120.500 125.505 -5.005 0.382 50.000 ( 83 N | 83 CA | 83 HA ) 113.090 108.051 5.039 0.387 50.000 ( 105 C | 106 N | 106 HN ) 114.210 119.249 -5.039 0.387 50.000 ( 108 HN | 108 N | 108 CA ) 113.531 119.237 -5.706 0.496 50.000 ( 108 N | 108 CA | 108 C ) 105.419 111.140 -5.721 2.492 250.000 ( 107 C | 108 N | 108 CA ) 126.746 121.654 5.092 1.974 250.000 ( 109 CA | 109 CB | 109 HB1 ) 114.290 109.283 5.007 0.382 50.000 ( 121 N | 121 CA | 121 HA ) 102.829 108.051 -5.222 0.415 50.000 ( 121 HA | 121 CA | 121 C ) 103.359 108.991 -5.632 0.483 50.000 ( 121 CE | 121 NZ | 121 HZ2 ) 114.903 109.469 5.434 0.450 50.000 ( 120 C | 121 N | 121 CA ) 127.672 121.654 6.018 2.758 250.000 ( 133 HN | 133 N | 133 CA ) 109.285 119.237 -9.952 1.509 50.000 ( 133 N | 133 CA | 133 CB ) 104.079 110.476 -6.397 3.117 250.000 ( 133 CB | 133 CG | 133 HG1 ) 101.295 108.724 -7.429 0.841 50.000 ( 133 CB | 133 CG | 133 HG2 ) 103.517 108.724 -5.206 0.413 50.000 ( 132 C | 133 N | 133 HN ) 125.455 119.249 6.206 0.587 50.000 ( 138 CA | 138 CB | 138 HB2 ) 104.239 109.283 -5.044 0.388 50.000 ( 139 CD2 | 139 NE2 | 139 HE2 ) 114.078 125.505 -11.427 1.989 50.000 ( 139 HE2 | 139 NE2 | 139 CE1 ) 117.739 125.190 -7.451 0.846 50.000 ( 142 CB | 142 CA | 142 C ) 105.044 110.109 -5.066 1.954 250.000 ( 148 HA | 148 CA | 148 C ) 117.658 108.991 8.667 1.144 50.000 ( 170 N | 170 CA | 170 C ) 104.733 111.140 -6.407 3.126 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 31 RMS deviation= 1.068 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.06812 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 31.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -173.543 180.000 -6.457 1.270 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) -174.013 180.000 -5.987 1.092 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.421 180.000 -6.579 1.318 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -173.644 180.000 -6.356 1.231 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 174.979 180.000 5.021 0.768 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.118 180.000 5.882 1.054 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) 174.786 180.000 5.214 0.828 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -174.990 180.000 -5.010 0.765 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.738 180.000 5.262 0.844 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.110 180.000 -6.890 1.446 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.142 180.000 5.858 1.045 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.093 180.000 -5.907 1.063 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.131 180.000 5.869 1.049 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) 173.145 180.000 6.855 1.431 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) -170.702 180.000 -9.298 2.634 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.639 180.000 -8.361 2.129 100.000 0 ( 139 CA | 139 C | 140 N | 140 CA ) 172.805 180.000 7.195 1.577 100.000 0 ( 142 CA | 142 C | 143 N | 143 CA ) -174.985 180.000 -5.015 0.766 100.000 0 ( 156 CA | 156 C | 157 N | 157 CA ) -173.343 180.000 -6.657 1.350 100.000 0 ( 157 CA | 157 C | 158 N | 158 CA ) 172.139 180.000 7.861 1.882 100.000 0 ( 168 CA | 168 C | 169 N | 169 CA ) -174.511 180.000 -5.489 0.918 100.000 0 ( 169 CA | 169 C | 170 N | 170 CA ) 171.181 180.000 8.819 2.369 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) -173.922 180.000 -6.078 1.125 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.243 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.24252 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9124 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9124 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 275177 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5956.552 grad(E)=2.690 E(BOND)=80.162 E(ANGL)=301.999 | | E(DIHE)=775.726 E(IMPR)=92.620 E(VDW )=-710.355 E(ELEC)=-6546.273 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=43.365 | | 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 | ------------------------------------------------------------------------------- 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 9124 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_2.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= 9124 current= 0 HEAP: maximum use= 3504800 current use= 822672 X-PLOR: total CPU time= 1832.8800 s X-PLOR: entry time at 11:30:29 4-Feb-06 X-PLOR: exit time at 12:01:02 4-Feb-06