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 11:43:26 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4336.52 COOR>REMARK E-NOE_restraints: 19.6249 COOR>REMARK E-CDIH_restraints: 4.15478 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.404758E-02 COOR>REMARK RMS-CDIH_restraints: 0.600691 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 12 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 11:31:50 created by user: COOR>ATOM 1 HA1 GLY 1 1.557 -0.626 -1.959 1.00 38.42 COOR>ATOM 2 HA2 GLY 1 2.107 1.010 -1.631 1.00 38.42 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 35.460000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.638000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 19.582000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.405000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 18.024000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.795000 X-PLOR>evaluate ($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= 2854(MAXA= 36000) NBOND= 2868(MAXB= 36000) NTHETA= 5133(MAXT= 36000) NGRP= 195(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3502(MAXA= 36000) NBOND= 3300(MAXB= 36000) NTHETA= 5349(MAXT= 36000) NGRP= 411(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2880(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 201(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 5355(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2872(MAXA= 36000) NBOND= 2880(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 201(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3312(MAXB= 36000) NTHETA= 5355(MAXT= 36000) NGRP= 417(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2977(MAXA= 36000) NBOND= 2950(MAXB= 36000) NTHETA= 5174(MAXT= 36000) NGRP= 236(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3625(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 5390(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 5243(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3832(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 5459(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3214(MAXA= 36000) NBOND= 3108(MAXB= 36000) NTHETA= 5253(MAXT= 36000) NGRP= 315(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3241(MAXA= 36000) NBOND= 3126(MAXB= 36000) NTHETA= 5262(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3889(MAXA= 36000) NBOND= 3558(MAXB= 36000) NTHETA= 5478(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 3301(MAXA= 36000) NBOND= 3166(MAXB= 36000) NTHETA= 5282(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3949(MAXA= 36000) NBOND= 3598(MAXB= 36000) NTHETA= 5498(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3391(MAXA= 36000) NBOND= 3226(MAXB= 36000) NTHETA= 5312(MAXT= 36000) NGRP= 374(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4039(MAXA= 36000) NBOND= 3658(MAXB= 36000) NTHETA= 5528(MAXT= 36000) NGRP= 590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 5314(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3397(MAXA= 36000) NBOND= 3230(MAXB= 36000) NTHETA= 5314(MAXT= 36000) NGRP= 376(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4045(MAXA= 36000) NBOND= 3662(MAXB= 36000) NTHETA= 5530(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3490(MAXA= 36000) NBOND= 3292(MAXB= 36000) NTHETA= 5345(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4138(MAXA= 36000) NBOND= 3724(MAXB= 36000) NTHETA= 5561(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3718(MAXA= 36000) NBOND= 3444(MAXB= 36000) NTHETA= 5421(MAXT= 36000) NGRP= 483(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4366(MAXA= 36000) NBOND= 3876(MAXB= 36000) NTHETA= 5637(MAXT= 36000) NGRP= 699(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3946(MAXA= 36000) NBOND= 3596(MAXB= 36000) NTHETA= 5497(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4594(MAXA= 36000) NBOND= 4028(MAXB= 36000) NTHETA= 5713(MAXT= 36000) NGRP= 775(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4033(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 5526(MAXT= 36000) NGRP= 588(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4681(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 5742(MAXT= 36000) NGRP= 804(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4048(MAXA= 36000) NBOND= 3664(MAXB= 36000) NTHETA= 5531(MAXT= 36000) NGRP= 593(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 5747(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3838(MAXB= 36000) NTHETA= 5618(MAXT= 36000) NGRP= 680(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 5834(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4486(MAXA= 36000) NBOND= 3956(MAXB= 36000) NTHETA= 5677(MAXT= 36000) NGRP= 739(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5134(MAXA= 36000) NBOND= 4388(MAXB= 36000) NTHETA= 5893(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4645(MAXA= 36000) NBOND= 4062(MAXB= 36000) NTHETA= 5730(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5293(MAXA= 36000) NBOND= 4494(MAXB= 36000) NTHETA= 5946(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4645(MAXA= 36000) NBOND= 4062(MAXB= 36000) NTHETA= 5730(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5293(MAXA= 36000) NBOND= 4494(MAXB= 36000) NTHETA= 5946(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4696(MAXA= 36000) NBOND= 4096(MAXB= 36000) NTHETA= 5747(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4528(MAXB= 36000) NTHETA= 5963(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 4172(MAXB= 36000) NTHETA= 5785(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5458(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 6001(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4810(MAXA= 36000) NBOND= 4172(MAXB= 36000) NTHETA= 5785(MAXT= 36000) NGRP= 847(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5458(MAXA= 36000) NBOND= 4604(MAXB= 36000) NTHETA= 6001(MAXT= 36000) NGRP= 1063(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 4270(MAXB= 36000) NTHETA= 5834(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5605(MAXA= 36000) NBOND= 4702(MAXB= 36000) NTHETA= 6050(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5179(MAXA= 36000) NBOND= 4418(MAXB= 36000) NTHETA= 5908(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4850(MAXB= 36000) NTHETA= 6124(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4442(MAXB= 36000) NTHETA= 5920(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4874(MAXB= 36000) NTHETA= 6136(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4442(MAXB= 36000) NTHETA= 5920(MAXT= 36000) NGRP= 982(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4874(MAXB= 36000) NTHETA= 6136(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5395(MAXA= 36000) NBOND= 4562(MAXB= 36000) NTHETA= 5980(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6043(MAXA= 36000) NBOND= 4994(MAXB= 36000) NTHETA= 6196(MAXT= 36000) NGRP= 1258(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4578(MAXB= 36000) NTHETA= 5988(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 5010(MAXB= 36000) NTHETA= 6204(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5641(MAXA= 36000) NBOND= 4726(MAXB= 36000) NTHETA= 6062(MAXT= 36000) NGRP= 1124(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6289(MAXA= 36000) NBOND= 5158(MAXB= 36000) NTHETA= 6278(MAXT= 36000) NGRP= 1340(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5653(MAXA= 36000) NBOND= 4734(MAXB= 36000) NTHETA= 6066(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6301(MAXA= 36000) NBOND= 5166(MAXB= 36000) NTHETA= 6282(MAXT= 36000) NGRP= 1344(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4782(MAXB= 36000) NTHETA= 6090(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5214(MAXB= 36000) NTHETA= 6306(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5953(MAXA= 36000) NBOND= 4934(MAXB= 36000) NTHETA= 6166(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6601(MAXA= 36000) NBOND= 5366(MAXB= 36000) NTHETA= 6382(MAXT= 36000) NGRP= 1444(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6220(MAXA= 36000) NBOND= 5112(MAXB= 36000) NTHETA= 6255(MAXT= 36000) NGRP= 1317(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6868(MAXA= 36000) NBOND= 5544(MAXB= 36000) NTHETA= 6471(MAXT= 36000) NGRP= 1533(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6313(MAXA= 36000) NBOND= 5174(MAXB= 36000) NTHETA= 6286(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6961(MAXA= 36000) NBOND= 5606(MAXB= 36000) NTHETA= 6502(MAXT= 36000) NGRP= 1564(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6313(MAXA= 36000) NBOND= 5174(MAXB= 36000) NTHETA= 6286(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6961(MAXA= 36000) NBOND= 5606(MAXB= 36000) NTHETA= 6502(MAXT= 36000) NGRP= 1564(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6316(MAXA= 36000) NBOND= 5176(MAXB= 36000) NTHETA= 6287(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6964(MAXA= 36000) NBOND= 5608(MAXB= 36000) NTHETA= 6503(MAXT= 36000) NGRP= 1565(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6343(MAXA= 36000) NBOND= 5194(MAXB= 36000) NTHETA= 6296(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6991(MAXA= 36000) NBOND= 5626(MAXB= 36000) NTHETA= 6512(MAXT= 36000) NGRP= 1574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6343(MAXA= 36000) NBOND= 5194(MAXB= 36000) NTHETA= 6296(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6991(MAXA= 36000) NBOND= 5626(MAXB= 36000) NTHETA= 6512(MAXT= 36000) NGRP= 1574(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6433(MAXA= 36000) NBOND= 5254(MAXB= 36000) NTHETA= 6326(MAXT= 36000) NGRP= 1388(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7081(MAXA= 36000) NBOND= 5686(MAXB= 36000) NTHETA= 6542(MAXT= 36000) NGRP= 1604(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6613(MAXA= 36000) NBOND= 5374(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1448(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7261(MAXA= 36000) NBOND= 5806(MAXB= 36000) NTHETA= 6602(MAXT= 36000) NGRP= 1664(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6664(MAXA= 36000) NBOND= 5408(MAXB= 36000) NTHETA= 6403(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7312(MAXA= 36000) NBOND= 5840(MAXB= 36000) NTHETA= 6619(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6664(MAXA= 36000) NBOND= 5408(MAXB= 36000) NTHETA= 6403(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7312(MAXA= 36000) NBOND= 5840(MAXB= 36000) NTHETA= 6619(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6868(MAXA= 36000) NBOND= 5544(MAXB= 36000) NTHETA= 6471(MAXT= 36000) NGRP= 1533(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7516(MAXA= 36000) NBOND= 5976(MAXB= 36000) NTHETA= 6687(MAXT= 36000) NGRP= 1749(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6910(MAXA= 36000) NBOND= 5572(MAXB= 36000) NTHETA= 6485(MAXT= 36000) NGRP= 1547(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7558(MAXA= 36000) NBOND= 6004(MAXB= 36000) NTHETA= 6701(MAXT= 36000) NGRP= 1763(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 7165(MAXA= 36000) NBOND= 5742(MAXB= 36000) NTHETA= 6570(MAXT= 36000) NGRP= 1632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7813(MAXA= 36000) NBOND= 6174(MAXB= 36000) NTHETA= 6786(MAXT= 36000) NGRP= 1848(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7375(MAXA= 36000) NBOND= 5882(MAXB= 36000) NTHETA= 6640(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8023(MAXA= 36000) NBOND= 6314(MAXB= 36000) NTHETA= 6856(MAXT= 36000) NGRP= 1918(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6044(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8266(MAXA= 36000) NBOND= 6476(MAXB= 36000) NTHETA= 6937(MAXT= 36000) NGRP= 1999(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6044(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8266(MAXA= 36000) NBOND= 6476(MAXB= 36000) NTHETA= 6937(MAXT= 36000) NGRP= 1999(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6044(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8266(MAXA= 36000) NBOND= 6476(MAXB= 36000) NTHETA= 6937(MAXT= 36000) NGRP= 1999(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7618(MAXA= 36000) NBOND= 6044(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8266(MAXA= 36000) NBOND= 6476(MAXB= 36000) NTHETA= 6937(MAXT= 36000) NGRP= 1999(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7621(MAXA= 36000) NBOND= 6046(MAXB= 36000) NTHETA= 6722(MAXT= 36000) NGRP= 1784(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8269(MAXA= 36000) NBOND= 6478(MAXB= 36000) NTHETA= 6938(MAXT= 36000) NGRP= 2000(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7621(MAXA= 36000) NBOND= 6046(MAXB= 36000) NTHETA= 6722(MAXT= 36000) NGRP= 1784(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8269(MAXA= 36000) NBOND= 6478(MAXB= 36000) NTHETA= 6938(MAXT= 36000) NGRP= 2000(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7621(MAXA= 36000) NBOND= 6046(MAXB= 36000) NTHETA= 6722(MAXT= 36000) NGRP= 1784(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8269(MAXA= 36000) NBOND= 6478(MAXB= 36000) NTHETA= 6938(MAXT= 36000) NGRP= 2000(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7666(MAXA= 36000) NBOND= 6076(MAXB= 36000) NTHETA= 6737(MAXT= 36000) NGRP= 1799(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8314(MAXA= 36000) NBOND= 6508(MAXB= 36000) NTHETA= 6953(MAXT= 36000) NGRP= 2015(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7666(MAXA= 36000) NBOND= 6076(MAXB= 36000) NTHETA= 6737(MAXT= 36000) NGRP= 1799(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8314(MAXA= 36000) NBOND= 6508(MAXB= 36000) NTHETA= 6953(MAXT= 36000) NGRP= 2015(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7666(MAXA= 36000) NBOND= 6076(MAXB= 36000) NTHETA= 6737(MAXT= 36000) NGRP= 1799(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8314(MAXA= 36000) NBOND= 6508(MAXB= 36000) NTHETA= 6953(MAXT= 36000) NGRP= 2015(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7735(MAXA= 36000) NBOND= 6122(MAXB= 36000) NTHETA= 6760(MAXT= 36000) NGRP= 1822(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8383(MAXA= 36000) NBOND= 6554(MAXB= 36000) NTHETA= 6976(MAXT= 36000) NGRP= 2038(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7936(MAXA= 36000) NBOND= 6256(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1889(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8584(MAXA= 36000) NBOND= 6688(MAXB= 36000) NTHETA= 7043(MAXT= 36000) NGRP= 2105(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6276(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1899(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8614(MAXA= 36000) NBOND= 6708(MAXB= 36000) NTHETA= 7053(MAXT= 36000) NGRP= 2115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7966(MAXA= 36000) NBOND= 6276(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1899(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8614(MAXA= 36000) NBOND= 6708(MAXB= 36000) NTHETA= 7053(MAXT= 36000) NGRP= 2115(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7990(MAXA= 36000) NBOND= 6292(MAXB= 36000) NTHETA= 6845(MAXT= 36000) NGRP= 1907(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8638(MAXA= 36000) NBOND= 6724(MAXB= 36000) NTHETA= 7061(MAXT= 36000) NGRP= 2123(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8107(MAXA= 36000) NBOND= 6370(MAXB= 36000) NTHETA= 6884(MAXT= 36000) NGRP= 1946(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8755(MAXA= 36000) NBOND= 6802(MAXB= 36000) NTHETA= 7100(MAXT= 36000) NGRP= 2162(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8776(MAXA= 36000) NBOND= 6816(MAXB= 36000) NTHETA= 7107(MAXT= 36000) NGRP= 2169(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8776(MAXA= 36000) NBOND= 6816(MAXB= 36000) NTHETA= 7107(MAXT= 36000) NGRP= 2169(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8776(MAXA= 36000) NBOND= 6816(MAXB= 36000) NTHETA= 7107(MAXT= 36000) NGRP= 2169(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8776(MAXA= 36000) NBOND= 6816(MAXB= 36000) NTHETA= 7107(MAXT= 36000) NGRP= 2169(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8776(MAXA= 36000) NBOND= 6816(MAXB= 36000) NTHETA= 7107(MAXT= 36000) NGRP= 2169(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(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= 8128(MAXA= 36000) NBOND= 6384(MAXB= 36000) NTHETA= 6891(MAXT= 36000) NGRP= 1953(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 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 3 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 1 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN: 2 atoms have been selected out of 8128 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 8128 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8128 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8128 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 8128 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 5334 atoms have been selected out of 8128 SELRPN: 5334 atoms have been selected out of 8128 SELRPN: 5334 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8128 SELRPN: 2794 atoms have been selected out of 8128 SELRPN: 2794 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 16002 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21000 exclusions, 7197 interactions(1-4) and 13803 GB exclusions NBONDS: found 801229 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16345.730 grad(E)=9.964 E(BOND)=2.868 E(ANGL)=4.908 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1018.610 E(ELEC)=-18579.730 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16438.081 grad(E)=8.748 E(BOND)=5.910 E(ANGL)=9.422 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1010.824 E(ELEC)=-18671.852 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16674.083 grad(E)=7.408 E(BOND)=137.078 E(ANGL)=198.348 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=969.390 E(ELEC)=-19186.514 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16914.772 grad(E)=5.681 E(BOND)=316.355 E(ANGL)=87.891 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=940.429 E(ELEC)=-19467.061 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-17022.054 grad(E)=6.208 E(BOND)=659.606 E(ANGL)=18.418 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=907.903 E(ELEC)=-19815.595 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-17358.276 grad(E)=5.558 E(BOND)=721.192 E(ANGL)=22.092 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=915.335 E(ELEC)=-20224.508 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-17575.285 grad(E)=8.171 E(BOND)=1168.837 E(ANGL)=51.678 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=948.929 E(ELEC)=-20952.343 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-18138.766 grad(E)=11.165 E(BOND)=942.318 E(ANGL)=133.816 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1024.775 E(ELEC)=-21447.290 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-18138.806 grad(E)=11.248 E(BOND)=942.114 E(ANGL)=137.030 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1025.808 E(ELEC)=-21451.372 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-18696.918 grad(E)=9.365 E(BOND)=929.312 E(ANGL)=144.984 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1113.304 E(ELEC)=-22092.132 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-18704.514 grad(E)=8.585 E(BOND)=910.474 E(ANGL)=106.375 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1100.123 E(ELEC)=-22029.101 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-18929.508 grad(E)=6.619 E(BOND)=569.139 E(ANGL)=72.893 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1085.569 E(ELEC)=-21864.722 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-18937.360 grad(E)=5.692 E(BOND)=607.597 E(ANGL)=50.351 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1087.408 E(ELEC)=-21890.330 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-19040.853 grad(E)=4.770 E(BOND)=476.320 E(ANGL)=24.002 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1082.294 E(ELEC)=-21831.082 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-19072.491 grad(E)=5.508 E(BOND)=388.908 E(ANGL)=28.245 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1078.306 E(ELEC)=-21775.564 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-19157.844 grad(E)=6.305 E(BOND)=291.722 E(ANGL)=166.059 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1056.379 E(ELEC)=-21879.618 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-19165.882 grad(E)=5.366 E(BOND)=308.998 E(ANGL)=112.760 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1060.832 E(ELEC)=-21856.086 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-19302.897 grad(E)=5.065 E(BOND)=244.242 E(ANGL)=107.710 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1052.514 E(ELEC)=-21914.977 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-19448.042 grad(E)=6.858 E(BOND)=243.041 E(ANGL)=113.342 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1048.361 E(ELEC)=-22060.401 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801538 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-19748.901 grad(E)=7.647 E(BOND)=463.849 E(ANGL)=74.689 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1013.496 E(ELEC)=-22508.549 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-19750.202 grad(E)=7.941 E(BOND)=488.504 E(ANGL)=81.090 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1012.658 E(ELEC)=-22540.068 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-19884.939 grad(E)=7.177 E(BOND)=933.718 E(ANGL)=85.987 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=967.025 E(ELEC)=-23079.284 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-19945.189 grad(E)=4.902 E(BOND)=725.365 E(ANGL)=29.136 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=979.859 E(ELEC)=-22887.163 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-20007.158 grad(E)=4.457 E(BOND)=650.124 E(ANGL)=28.274 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=974.888 E(ELEC)=-22868.058 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20049.058 grad(E)=5.108 E(BOND)=572.362 E(ANGL)=39.073 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=967.083 E(ELEC)=-22835.191 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20135.173 grad(E)=6.444 E(BOND)=462.997 E(ANGL)=93.717 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=980.856 E(ELEC)=-22880.357 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-20138.445 grad(E)=5.769 E(BOND)=476.413 E(ANGL)=72.517 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=978.135 E(ELEC)=-22873.125 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-20267.504 grad(E)=5.374 E(BOND)=418.990 E(ANGL)=80.542 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1011.005 E(ELEC)=-22985.655 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-20298.537 grad(E)=6.164 E(BOND)=419.895 E(ANGL)=108.128 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1047.720 E(ELEC)=-23081.894 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-20325.522 grad(E)=8.218 E(BOND)=383.909 E(ANGL)=108.109 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1077.024 E(ELEC)=-23102.177 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-20385.304 grad(E)=4.902 E(BOND)=390.563 E(ANGL)=46.837 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1062.459 E(ELEC)=-23092.777 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-20453.966 grad(E)=4.476 E(BOND)=410.743 E(ANGL)=40.229 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1072.317 E(ELEC)=-23184.868 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-20558.279 grad(E)=5.843 E(BOND)=596.969 E(ANGL)=66.924 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1122.879 E(ELEC)=-23552.665 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802286 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-20595.027 grad(E)=7.729 E(BOND)=884.095 E(ANGL)=111.720 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1240.088 E(ELEC)=-24038.545 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-20659.890 grad(E)=5.365 E(BOND)=719.404 E(ANGL)=52.478 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1180.075 E(ELEC)=-23819.462 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-20784.734 grad(E)=4.809 E(BOND)=574.425 E(ANGL)=31.102 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1218.608 E(ELEC)=-23816.483 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-20803.912 grad(E)=5.700 E(BOND)=520.924 E(ANGL)=39.449 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1242.743 E(ELEC)=-23814.642 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-20885.096 grad(E)=6.342 E(BOND)=421.488 E(ANGL)=117.795 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1286.782 E(ELEC)=-23918.775 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-20906.449 grad(E)=5.076 E(BOND)=432.999 E(ANGL)=67.534 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1271.886 E(ELEC)=-23886.482 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-20978.648 grad(E)=4.654 E(BOND)=334.725 E(ANGL)=66.355 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1238.356 E(ELEC)=-23825.699 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | 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 | ------------------------------------------------------------------------------- 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 8128 X-PLOR> vector do (refx=x) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3191 atoms have been selected out of 8128 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8128 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8128 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8128 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8128 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8128 SELRPN: 0 atoms have been selected out of 8128 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 24384 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21000 exclusions, 7197 interactions(1-4) and 13803 GB exclusions NBONDS: found 802345 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 =-20978.648 grad(E)=4.654 E(BOND)=334.725 E(ANGL)=66.355 | | E(DIHE)=1183.816 E(IMPR)=0.018 E(VDW )=1238.356 E(ELEC)=-23825.699 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20988.421 grad(E)=4.447 E(BOND)=336.145 E(ANGL)=65.434 | | E(DIHE)=1183.522 E(IMPR)=0.018 E(VDW )=1235.696 E(ELEC)=-23832.766 | | E(HARM)=0.001 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=19.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21055.919 grad(E)=3.293 E(BOND)=363.338 E(ANGL)=62.113 | | E(DIHE)=1180.874 E(IMPR)=0.073 E(VDW )=1212.164 E(ELEC)=-23896.360 | | E(HARM)=0.129 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=18.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21089.023 grad(E)=4.607 E(BOND)=440.352 E(ANGL)=71.557 | | E(DIHE)=1177.345 E(IMPR)=0.294 E(VDW )=1181.784 E(ELEC)=-23981.464 | | E(HARM)=0.629 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=17.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-21257.490 grad(E)=3.300 E(BOND)=518.497 E(ANGL)=70.692 | | E(DIHE)=1172.151 E(IMPR)=2.149 E(VDW )=1120.078 E(ELEC)=-24163.094 | | E(HARM)=2.693 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=15.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-21331.618 grad(E)=4.805 E(BOND)=704.828 E(ANGL)=93.731 | | E(DIHE)=1165.914 E(IMPR)=6.905 E(VDW )=1053.030 E(ELEC)=-24387.080 | | E(HARM)=8.064 E(CDIH)=10.428 E(NCS )=0.000 E(NOE )=12.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-21432.505 grad(E)=8.484 E(BOND)=882.735 E(ANGL)=189.190 | | E(DIHE)=1154.763 E(IMPR)=26.366 E(VDW )=955.508 E(ELEC)=-24694.633 | | E(HARM)=29.534 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=9.483 | | 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= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-21485.237 grad(E)=5.057 E(BOND)=751.349 E(ANGL)=140.419 | | E(DIHE)=1158.652 E(IMPR)=17.734 E(VDW )=987.540 E(ELEC)=-24581.998 | | E(HARM)=19.718 E(CDIH)=11.017 E(NCS )=0.000 E(NOE )=10.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-21669.397 grad(E)=4.069 E(BOND)=646.910 E(ANGL)=213.861 | | E(DIHE)=1148.750 E(IMPR)=33.954 E(VDW )=930.584 E(ELEC)=-24703.000 | | E(HARM)=39.705 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=8.879 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-21676.370 grad(E)=4.846 E(BOND)=644.858 E(ANGL)=238.718 | | E(DIHE)=1146.597 E(IMPR)=38.570 E(VDW )=919.244 E(ELEC)=-24731.314 | | E(HARM)=45.638 E(CDIH)=12.654 E(NCS )=0.000 E(NOE )=8.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-21817.494 grad(E)=4.835 E(BOND)=509.391 E(ANGL)=341.328 | | E(DIHE)=1137.844 E(IMPR)=59.228 E(VDW )=863.153 E(ELEC)=-24820.647 | | E(HARM)=78.792 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=8.190 | | 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= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-21822.595 grad(E)=4.021 E(BOND)=511.255 E(ANGL)=320.974 | | E(DIHE)=1139.050 E(IMPR)=55.641 E(VDW )=870.873 E(ELEC)=-24806.803 | | E(HARM)=72.852 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=8.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-21917.732 grad(E)=3.645 E(BOND)=453.721 E(ANGL)=343.119 | | E(DIHE)=1136.103 E(IMPR)=64.303 E(VDW )=841.613 E(ELEC)=-24864.092 | | E(HARM)=95.088 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=8.684 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21917.975 grad(E)=3.467 E(BOND)=452.638 E(ANGL)=341.540 | | E(DIHE)=1136.222 E(IMPR)=63.856 E(VDW )=842.894 E(ELEC)=-24861.370 | | E(HARM)=93.920 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=8.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-21995.459 grad(E)=3.207 E(BOND)=455.798 E(ANGL)=339.948 | | E(DIHE)=1133.883 E(IMPR)=67.241 E(VDW )=829.006 E(ELEC)=-24947.212 | | E(HARM)=112.935 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=9.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-21996.233 grad(E)=3.528 E(BOND)=461.803 E(ANGL)=341.012 | | E(DIHE)=1133.650 E(IMPR)=67.668 E(VDW )=827.672 E(ELEC)=-24956.648 | | E(HARM)=115.218 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=9.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-22099.007 grad(E)=3.239 E(BOND)=493.187 E(ANGL)=331.036 | | E(DIHE)=1131.633 E(IMPR)=70.068 E(VDW )=821.207 E(ELEC)=-25101.236 | | E(HARM)=140.463 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=9.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-22109.845 grad(E)=4.332 E(BOND)=530.440 E(ANGL)=333.968 | | E(DIHE)=1130.862 E(IMPR)=71.592 E(VDW )=819.596 E(ELEC)=-25165.596 | | E(HARM)=153.093 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-22217.850 grad(E)=3.488 E(BOND)=589.482 E(ANGL)=323.936 | | E(DIHE)=1129.557 E(IMPR)=76.964 E(VDW )=824.172 E(ELEC)=-25380.281 | | E(HARM)=199.936 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=12.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-22218.146 grad(E)=3.333 E(BOND)=582.677 E(ANGL)=323.304 | | E(DIHE)=1129.600 E(IMPR)=76.616 E(VDW )=823.730 E(ELEC)=-25369.616 | | E(HARM)=197.376 E(CDIH)=5.969 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-22270.304 grad(E)=3.299 E(BOND)=609.315 E(ANGL)=324.934 | | E(DIHE)=1127.831 E(IMPR)=79.371 E(VDW )=827.163 E(ELEC)=-25481.288 | | E(HARM)=225.276 E(CDIH)=4.030 E(NCS )=0.000 E(NOE )=13.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-22270.596 grad(E)=3.111 E(BOND)=604.442 E(ANGL)=324.262 | | E(DIHE)=1127.947 E(IMPR)=79.154 E(VDW )=826.836 E(ELEC)=-25473.537 | | E(HARM)=223.240 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=12.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-22334.276 grad(E)=2.792 E(BOND)=566.835 E(ANGL)=307.013 | | E(DIHE)=1127.572 E(IMPR)=78.947 E(VDW )=833.789 E(ELEC)=-25506.222 | | E(HARM)=241.573 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=13.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-22337.331 grad(E)=3.449 E(BOND)=566.282 E(ANGL)=305.498 | | E(DIHE)=1127.495 E(IMPR)=78.988 E(VDW )=835.938 E(ELEC)=-25515.085 | | E(HARM)=246.864 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=13.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-22423.872 grad(E)=2.516 E(BOND)=523.423 E(ANGL)=305.593 | | E(DIHE)=1125.760 E(IMPR)=79.232 E(VDW )=840.806 E(ELEC)=-25593.646 | | E(HARM)=277.236 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=14.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-22431.852 grad(E)=3.284 E(BOND)=523.808 E(ANGL)=311.692 | | E(DIHE)=1125.149 E(IMPR)=79.676 E(VDW )=843.820 E(ELEC)=-25626.099 | | E(HARM)=290.936 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=15.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-22496.732 grad(E)=3.755 E(BOND)=481.825 E(ANGL)=314.060 | | E(DIHE)=1122.974 E(IMPR)=78.704 E(VDW )=854.221 E(ELEC)=-25699.946 | | E(HARM)=330.442 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=16.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-22500.443 grad(E)=3.000 E(BOND)=478.465 E(ANGL)=310.516 | | E(DIHE)=1123.339 E(IMPR)=78.728 E(VDW )=851.805 E(ELEC)=-25685.940 | | E(HARM)=322.445 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=15.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-22563.614 grad(E)=2.787 E(BOND)=463.037 E(ANGL)=308.476 | | E(DIHE)=1122.055 E(IMPR)=77.381 E(VDW )=860.390 E(ELEC)=-25763.216 | | E(HARM)=348.057 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=16.809 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-22564.211 grad(E)=3.064 E(BOND)=465.542 E(ANGL)=309.512 | | E(DIHE)=1121.929 E(IMPR)=77.298 E(VDW )=861.468 E(ELEC)=-25771.464 | | E(HARM)=350.991 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=16.932 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-22628.259 grad(E)=2.907 E(BOND)=495.136 E(ANGL)=311.152 | | E(DIHE)=1119.707 E(IMPR)=75.962 E(VDW )=875.206 E(ELEC)=-25908.154 | | E(HARM)=380.039 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=18.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-22628.260 grad(E)=2.919 E(BOND)=495.447 E(ANGL)=311.210 | | E(DIHE)=1119.698 E(IMPR)=75.959 E(VDW )=875.272 E(ELEC)=-25908.739 | | E(HARM)=380.173 E(CDIH)=4.476 E(NCS )=0.000 E(NOE )=18.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-22688.786 grad(E)=2.805 E(BOND)=528.062 E(ANGL)=297.679 | | E(DIHE)=1117.902 E(IMPR)=74.310 E(VDW )=890.217 E(ELEC)=-26020.077 | | E(HARM)=400.162 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=18.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-22688.900 grad(E)=2.925 E(BOND)=531.376 E(ANGL)=297.538 | | E(DIHE)=1117.828 E(IMPR)=74.264 E(VDW )=890.951 E(ELEC)=-26025.095 | | E(HARM)=401.141 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=18.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-22750.113 grad(E)=2.974 E(BOND)=564.525 E(ANGL)=283.913 | | E(DIHE)=1116.577 E(IMPR)=73.256 E(VDW )=903.287 E(ELEC)=-26130.335 | | E(HARM)=415.105 E(CDIH)=4.978 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-22750.116 grad(E)=2.995 E(BOND)=565.061 E(ANGL)=283.910 | | E(DIHE)=1116.570 E(IMPR)=73.254 E(VDW )=903.388 E(ELEC)=-26131.103 | | E(HARM)=415.221 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-22809.347 grad(E)=2.873 E(BOND)=577.276 E(ANGL)=280.734 | | E(DIHE)=1115.152 E(IMPR)=72.709 E(VDW )=917.028 E(ELEC)=-26218.313 | | E(HARM)=424.933 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=17.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-22809.429 grad(E)=2.771 E(BOND)=575.379 E(ANGL)=280.394 | | E(DIHE)=1115.197 E(IMPR)=72.702 E(VDW )=916.472 E(ELEC)=-26215.185 | | E(HARM)=424.518 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=18.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-22863.035 grad(E)=2.529 E(BOND)=543.801 E(ANGL)=275.650 | | E(DIHE)=1114.058 E(IMPR)=72.060 E(VDW )=927.521 E(ELEC)=-26240.866 | | E(HARM)=425.427 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=17.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-22863.187 grad(E)=2.666 E(BOND)=544.019 E(ANGL)=275.940 | | E(DIHE)=1113.998 E(IMPR)=72.054 E(VDW )=928.243 E(ELEC)=-26242.329 | | E(HARM)=425.567 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=16.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 24384 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-23288.753 grad(E)=2.756 E(BOND)=544.019 E(ANGL)=275.940 | | E(DIHE)=1113.998 E(IMPR)=72.054 E(VDW )=928.243 E(ELEC)=-26242.329 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=16.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-23297.854 grad(E)=2.289 E(BOND)=537.246 E(ANGL)=274.390 | | E(DIHE)=1113.865 E(IMPR)=72.065 E(VDW )=928.068 E(ELEC)=-26242.625 | | E(HARM)=0.004 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=16.958 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-23316.424 grad(E)=2.022 E(BOND)=525.001 E(ANGL)=270.730 | | E(DIHE)=1113.269 E(IMPR)=72.153 E(VDW )=927.347 E(ELEC)=-26243.965 | | E(HARM)=0.121 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=16.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-23340.187 grad(E)=1.535 E(BOND)=512.793 E(ANGL)=266.747 | | E(DIHE)=1112.579 E(IMPR)=72.440 E(VDW )=927.715 E(ELEC)=-26251.059 | | E(HARM)=0.303 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=16.587 | | E(COUP)=0.000 E(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 =-23353.404 grad(E)=2.319 E(BOND)=510.383 E(ANGL)=264.688 | | E(DIHE)=1111.640 E(IMPR)=73.074 E(VDW )=928.557 E(ELEC)=-26261.489 | | E(HARM)=0.876 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=16.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-23394.296 grad(E)=2.233 E(BOND)=501.641 E(ANGL)=270.970 | | E(DIHE)=1109.946 E(IMPR)=75.457 E(VDW )=931.055 E(ELEC)=-26305.848 | | E(HARM)=2.804 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=15.757 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-23394.792 grad(E)=2.492 E(BOND)=503.373 E(ANGL)=272.962 | | E(DIHE)=1109.766 E(IMPR)=75.815 E(VDW )=931.453 E(ELEC)=-26311.276 | | E(HARM)=3.140 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=15.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-23440.627 grad(E)=2.214 E(BOND)=506.476 E(ANGL)=288.260 | | E(DIHE)=1108.129 E(IMPR)=80.451 E(VDW )=933.432 E(ELEC)=-26385.344 | | E(HARM)=7.363 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=15.083 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-23441.149 grad(E)=2.452 E(BOND)=509.674 E(ANGL)=291.539 | | E(DIHE)=1107.961 E(IMPR)=81.081 E(VDW )=933.794 E(ELEC)=-26394.096 | | E(HARM)=8.013 E(CDIH)=5.859 E(NCS )=0.000 E(NOE )=15.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-23481.483 grad(E)=2.399 E(BOND)=525.431 E(ANGL)=310.295 | | E(DIHE)=1106.249 E(IMPR)=86.577 E(VDW )=941.743 E(ELEC)=-26485.770 | | E(HARM)=15.162 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=14.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-23481.858 grad(E)=2.179 E(BOND)=521.360 E(ANGL)=307.921 | | E(DIHE)=1106.392 E(IMPR)=86.053 E(VDW )=940.948 E(ELEC)=-26477.729 | | E(HARM)=14.416 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=14.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-23514.158 grad(E)=2.309 E(BOND)=537.260 E(ANGL)=323.112 | | E(DIHE)=1105.087 E(IMPR)=89.935 E(VDW )=950.267 E(ELEC)=-26557.772 | | E(HARM)=20.967 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=14.010 | | 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= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-23514.163 grad(E)=2.336 E(BOND)=537.743 E(ANGL)=323.369 | | E(DIHE)=1105.072 E(IMPR)=89.987 E(VDW )=950.394 E(ELEC)=-26558.786 | | E(HARM)=21.061 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=14.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-23551.878 grad(E)=2.147 E(BOND)=544.766 E(ANGL)=332.459 | | E(DIHE)=1103.764 E(IMPR)=93.217 E(VDW )=962.819 E(ELEC)=-26634.302 | | E(HARM)=29.353 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=13.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-23552.844 grad(E)=2.496 E(BOND)=549.936 E(ANGL)=335.477 | | E(DIHE)=1103.554 E(IMPR)=93.866 E(VDW )=965.269 E(ELEC)=-26648.389 | | E(HARM)=31.124 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=13.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-23599.672 grad(E)=2.118 E(BOND)=544.579 E(ANGL)=344.066 | | E(DIHE)=1102.093 E(IMPR)=96.966 E(VDW )=980.525 E(ELEC)=-26727.886 | | E(HARM)=43.593 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=13.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-23601.969 grad(E)=2.605 E(BOND)=549.849 E(ANGL)=348.818 | | E(DIHE)=1101.760 E(IMPR)=97.937 E(VDW )=985.044 E(ELEC)=-26750.022 | | E(HARM)=47.583 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=12.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-23645.741 grad(E)=2.735 E(BOND)=558.937 E(ANGL)=376.162 | | E(DIHE)=1100.057 E(IMPR)=102.182 E(VDW )=998.272 E(ELEC)=-26866.039 | | E(HARM)=67.901 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=12.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-23646.290 grad(E)=2.451 E(BOND)=554.451 E(ANGL)=372.520 | | E(DIHE)=1100.209 E(IMPR)=101.711 E(VDW )=996.835 E(ELEC)=-26854.347 | | E(HARM)=65.641 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=12.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-23692.836 grad(E)=2.444 E(BOND)=550.224 E(ANGL)=382.383 | | E(DIHE)=1099.206 E(IMPR)=103.363 E(VDW )=1008.019 E(ELEC)=-26935.979 | | E(HARM)=84.024 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-23694.393 grad(E)=2.931 E(BOND)=555.722 E(ANGL)=385.974 | | E(DIHE)=1099.010 E(IMPR)=103.792 E(VDW )=1010.656 E(ELEC)=-26954.064 | | E(HARM)=88.493 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=12.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23757.788 grad(E)=2.483 E(BOND)=538.822 E(ANGL)=383.158 | | E(DIHE)=1097.133 E(IMPR)=104.384 E(VDW )=1029.354 E(ELEC)=-27040.947 | | E(HARM)=115.094 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=11.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-23765.016 grad(E)=3.339 E(BOND)=545.979 E(ANGL)=385.433 | | E(DIHE)=1096.327 E(IMPR)=104.898 E(VDW )=1038.832 E(ELEC)=-27082.243 | | E(HARM)=129.213 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=11.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-23837.198 grad(E)=3.103 E(BOND)=537.260 E(ANGL)=388.020 | | E(DIHE)=1092.861 E(IMPR)=106.025 E(VDW )=1069.861 E(ELEC)=-27224.310 | | E(HARM)=177.377 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=12.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-23837.238 grad(E)=3.176 E(BOND)=538.235 E(ANGL)=388.368 | | E(DIHE)=1092.781 E(IMPR)=106.068 E(VDW )=1070.676 E(ELEC)=-27227.805 | | E(HARM)=178.673 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=12.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-23900.747 grad(E)=2.877 E(BOND)=538.397 E(ANGL)=385.640 | | E(DIHE)=1089.756 E(IMPR)=106.767 E(VDW )=1103.762 E(ELEC)=-27371.677 | | E(HARM)=229.629 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=12.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-23900.785 grad(E)=2.807 E(BOND)=537.300 E(ANGL)=385.428 | | E(DIHE)=1089.826 E(IMPR)=106.739 E(VDW )=1102.914 E(ELEC)=-27368.179 | | E(HARM)=228.302 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=12.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-23954.414 grad(E)=2.454 E(BOND)=554.231 E(ANGL)=373.855 | | E(DIHE)=1086.959 E(IMPR)=106.670 E(VDW )=1125.511 E(ELEC)=-27487.503 | | E(HARM)=269.452 E(CDIH)=3.904 E(NCS )=0.000 E(NOE )=12.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-23954.788 grad(E)=2.664 E(BOND)=559.048 E(ANGL)=373.502 | | E(DIHE)=1086.713 E(IMPR)=106.698 E(VDW )=1127.687 E(ELEC)=-27498.412 | | E(HARM)=273.427 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=12.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-23993.368 grad(E)=2.892 E(BOND)=594.615 E(ANGL)=361.158 | | E(DIHE)=1084.292 E(IMPR)=105.864 E(VDW )=1144.664 E(ELEC)=-27616.999 | | E(HARM)=315.385 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=13.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23995.028 grad(E)=2.367 E(BOND)=582.445 E(ANGL)=362.004 | | E(DIHE)=1084.660 E(IMPR)=105.931 E(VDW )=1141.619 E(ELEC)=-27596.908 | | E(HARM)=307.981 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=13.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-24031.759 grad(E)=1.880 E(BOND)=586.618 E(ANGL)=351.381 | | E(DIHE)=1083.631 E(IMPR)=104.967 E(VDW )=1151.923 E(ELEC)=-27662.169 | | E(HARM)=334.952 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=13.390 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-24032.904 grad(E)=2.203 E(BOND)=591.998 E(ANGL)=350.372 | | E(DIHE)=1083.461 E(IMPR)=104.849 E(VDW )=1154.233 E(ELEC)=-27675.897 | | E(HARM)=340.861 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=13.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24064.890 grad(E)=2.323 E(BOND)=577.864 E(ANGL)=342.713 | | E(DIHE)=1082.332 E(IMPR)=105.288 E(VDW )=1166.880 E(ELEC)=-27726.997 | | E(HARM)=369.232 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=13.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-24064.942 grad(E)=2.232 E(BOND)=577.521 E(ANGL)=342.760 | | E(DIHE)=1082.368 E(IMPR)=105.255 E(VDW )=1166.364 E(ELEC)=-27725.018 | | E(HARM)=368.093 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=13.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24094.780 grad(E)=2.128 E(BOND)=545.632 E(ANGL)=337.132 | | E(DIHE)=1081.717 E(IMPR)=106.762 E(VDW )=1180.291 E(ELEC)=-27760.321 | | E(HARM)=395.249 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=14.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-24094.943 grad(E)=1.982 E(BOND)=546.333 E(ANGL)=337.117 | | E(DIHE)=1081.752 E(IMPR)=106.633 E(VDW )=1179.290 E(ELEC)=-27757.899 | | E(HARM)=393.324 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=14.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 804852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24118.173 grad(E)=1.982 E(BOND)=530.036 E(ANGL)=336.654 | | E(DIHE)=1081.388 E(IMPR)=108.082 E(VDW )=1186.915 E(ELEC)=-27790.130 | | E(HARM)=411.381 E(CDIH)=2.952 E(NCS )=0.000 E(NOE )=14.549 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-24118.174 grad(E)=1.972 E(BOND)=530.036 E(ANGL)=336.636 | | E(DIHE)=1081.389 E(IMPR)=108.074 E(VDW )=1186.876 E(ELEC)=-27789.972 | | E(HARM)=411.290 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=14.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24144.144 grad(E)=1.810 E(BOND)=534.955 E(ANGL)=340.540 | | E(DIHE)=1080.254 E(IMPR)=109.964 E(VDW )=1188.521 E(ELEC)=-27844.285 | | E(HARM)=427.456 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=14.703 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8128 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8128 atoms have been selected out of 8128 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3191 atoms have been selected out of 8128 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.72996 -3.50956 -11.62623 velocity [A/ps] : 0.00029 0.00882 0.01300 ang. mom. [amu A/ps] : 168855.05764 -17462.45566 172812.44766 kin. ener. [Kcal/mol] : 0.11988 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.72996 -3.50956 -11.62623 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)=-22162.619 E(kin)=2408.980 temperature=99.430 | | Etotal =-24571.600 grad(E)=1.851 E(BOND)=534.955 E(ANGL)=340.540 | | E(DIHE)=1080.254 E(IMPR)=109.964 E(VDW )=1188.521 E(ELEC)=-27844.285 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=14.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-19944.140 E(kin)=2147.061 temperature=88.620 | | Etotal =-22091.201 grad(E)=16.299 E(BOND)=1362.435 E(ANGL)=894.172 | | E(DIHE)=1082.668 E(IMPR)=152.720 E(VDW )=1124.350 E(ELEC)=-27541.173 | | E(HARM)=804.625 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=20.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20771.245 E(kin)=2065.085 temperature=85.236 | | Etotal =-22836.330 grad(E)=13.466 E(BOND)=1034.565 E(ANGL)=734.927 | | E(DIHE)=1079.101 E(IMPR)=131.786 E(VDW )=1231.668 E(ELEC)=-27681.746 | | E(HARM)=607.584 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=704.943 E(kin)=245.713 temperature=10.142 | | Etotal =572.478 grad(E)=2.311 E(BOND)=137.303 E(ANGL)=123.594 | | E(DIHE)=1.493 E(IMPR)=13.332 E(VDW )=56.861 E(ELEC)=154.438 | | E(HARM)=275.646 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=2.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-20258.657 E(kin)=2441.079 temperature=100.755 | | Etotal =-22699.736 grad(E)=15.476 E(BOND)=1063.007 E(ANGL)=886.000 | | E(DIHE)=1080.877 E(IMPR)=167.207 E(VDW )=1321.701 E(ELEC)=-27985.042 | | E(HARM)=740.240 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=21.129 | | 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)=-20060.549 E(kin)=2485.067 temperature=102.571 | | Etotal =-22545.616 grad(E)=14.658 E(BOND)=1099.288 E(ANGL)=837.311 | | E(DIHE)=1079.987 E(IMPR)=166.239 E(VDW )=1206.649 E(ELEC)=-27768.574 | | E(HARM)=807.346 E(CDIH)=6.880 E(NCS )=0.000 E(NOE )=19.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.697 E(kin)=160.930 temperature=6.642 | | Etotal =195.294 grad(E)=1.523 E(BOND)=120.224 E(ANGL)=84.020 | | E(DIHE)=1.047 E(IMPR)=8.912 E(VDW )=58.959 E(ELEC)=178.357 | | E(HARM)=40.684 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=1.505 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20415.897 E(kin)=2275.076 temperature=93.903 | | Etotal =-22690.973 grad(E)=14.062 E(BOND)=1066.926 E(ANGL)=786.119 | | E(DIHE)=1079.544 E(IMPR)=149.012 E(VDW )=1219.158 E(ELEC)=-27725.160 | | E(HARM)=707.465 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=19.606 | | 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 100 steps ----------------------- | E(kin)+E(total)=617.059 E(kin)=295.352 temperature=12.191 | | Etotal =451.735 grad(E)=2.046 E(BOND)=133.042 E(ANGL)=117.422 | | E(DIHE)=1.363 E(IMPR)=20.624 E(VDW )=59.255 E(ELEC)=172.383 | | E(HARM)=220.894 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=2.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 805912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-20281.335 E(kin)=2538.991 temperature=104.796 | | Etotal =-22820.327 grad(E)=13.377 E(BOND)=979.261 E(ANGL)=744.541 | | E(DIHE)=1088.860 E(IMPR)=160.610 E(VDW )=1158.199 E(ELEC)=-27733.609 | | E(HARM)=752.520 E(CDIH)=9.417 E(NCS )=0.000 E(NOE )=19.876 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20280.553 E(kin)=2429.320 temperature=100.270 | | Etotal =-22709.874 grad(E)=14.248 E(BOND)=1067.881 E(ANGL)=805.447 | | E(DIHE)=1084.320 E(IMPR)=165.814 E(VDW )=1266.177 E(ELEC)=-27858.216 | | E(HARM)=729.319 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=22.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.990 E(kin)=133.029 temperature=5.491 | | Etotal =128.060 grad(E)=1.252 E(BOND)=108.572 E(ANGL)=61.819 | | E(DIHE)=2.545 E(IMPR)=5.488 E(VDW )=58.343 E(ELEC)=76.049 | | E(HARM)=18.214 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=1.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20370.783 E(kin)=2326.491 temperature=96.026 | | Etotal =-22697.273 grad(E)=14.124 E(BOND)=1067.244 E(ANGL)=792.562 | | E(DIHE)=1081.136 E(IMPR)=154.613 E(VDW )=1234.831 E(ELEC)=-27769.512 | | E(HARM)=714.749 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=20.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=507.981 E(kin)=263.327 temperature=10.869 | | Etotal =376.283 grad(E)=1.822 E(BOND)=125.418 E(ANGL)=102.708 | | E(DIHE)=2.910 E(IMPR)=18.877 E(VDW )=62.981 E(ELEC)=160.227 | | E(HARM)=180.959 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=2.370 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 805718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20368.177 E(kin)=2362.345 temperature=97.505 | | Etotal =-22730.522 grad(E)=14.413 E(BOND)=1086.466 E(ANGL)=792.753 | | E(DIHE)=1088.013 E(IMPR)=141.861 E(VDW )=1261.033 E(ELEC)=-27862.483 | | E(HARM)=737.461 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=19.234 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20345.788 E(kin)=2435.547 temperature=100.527 | | Etotal =-22781.335 grad(E)=14.186 E(BOND)=1044.367 E(ANGL)=779.773 | | E(DIHE)=1087.144 E(IMPR)=151.399 E(VDW )=1189.116 E(ELEC)=-27794.857 | | E(HARM)=736.380 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=19.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.604 E(kin)=94.712 temperature=3.909 | | Etotal =88.203 grad(E)=0.738 E(BOND)=91.628 E(ANGL)=40.489 | | E(DIHE)=2.104 E(IMPR)=6.328 E(VDW )=43.088 E(ELEC)=54.772 | | E(HARM)=10.452 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=1.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20364.534 E(kin)=2353.755 temperature=97.151 | | Etotal =-22718.289 grad(E)=14.139 E(BOND)=1061.525 E(ANGL)=789.365 | | E(DIHE)=1082.638 E(IMPR)=153.810 E(VDW )=1223.402 E(ELEC)=-27775.848 | | E(HARM)=720.157 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=20.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=440.190 E(kin)=237.652 temperature=9.809 | | Etotal =330.849 grad(E)=1.621 E(BOND)=118.297 E(ANGL)=91.390 | | E(DIHE)=3.772 E(IMPR)=16.709 E(VDW )=61.895 E(ELEC)=141.862 | | E(HARM)=157.082 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=2.228 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.72941 -3.50807 -11.62674 velocity [A/ps] : 0.00806 -0.00879 -0.00860 ang. mom. [amu A/ps] :-235704.56494 40896.63072-125810.14214 kin. ener. [Kcal/mol] : 0.10497 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: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3191 atoms have been selected out of 8128 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.72941 -3.50807 -11.62674 velocity [A/ps] : -0.01639 0.00139 0.01916 ang. mom. [amu A/ps] :-126325.56964 184192.19664-155587.42627 kin. ener. [Kcal/mol] : 0.30966 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.72941 -3.50807 -11.62674 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)=-18541.922 E(kin)=4926.061 temperature=203.322 | | Etotal =-23467.983 grad(E)=14.162 E(BOND)=1086.466 E(ANGL)=792.753 | | E(DIHE)=1088.013 E(IMPR)=141.861 E(VDW )=1261.033 E(ELEC)=-27862.483 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=19.234 | | 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 806061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-15391.658 E(kin)=4545.778 temperature=187.626 | | Etotal =-19937.436 grad(E)=23.901 E(BOND)=2097.416 E(ANGL)=1486.140 | | E(DIHE)=1083.390 E(IMPR)=181.508 E(VDW )=1122.641 E(ELEC)=-27399.907 | | E(HARM)=1456.017 E(CDIH)=7.560 E(NCS )=0.000 E(NOE )=27.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16619.334 E(kin)=4331.222 temperature=178.770 | | Etotal =-20950.555 grad(E)=21.457 E(BOND)=1760.691 E(ANGL)=1266.166 | | E(DIHE)=1083.934 E(IMPR)=158.717 E(VDW )=1257.313 E(ELEC)=-27648.057 | | E(HARM)=1133.536 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=27.872 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1019.932 E(kin)=312.084 temperature=12.881 | | Etotal =850.126 grad(E)=1.948 E(BOND)=177.098 E(ANGL)=152.712 | | E(DIHE)=2.736 E(IMPR)=11.260 E(VDW )=91.362 E(ELEC)=186.896 | | E(HARM)=495.778 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=2.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-15511.340 E(kin)=4829.910 temperature=199.354 | | Etotal =-20341.249 grad(E)=23.751 E(BOND)=1905.964 E(ANGL)=1481.408 | | E(DIHE)=1089.551 E(IMPR)=185.223 E(VDW )=1403.675 E(ELEC)=-27712.223 | | E(HARM)=1268.539 E(CDIH)=8.000 E(NCS )=0.000 E(NOE )=28.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15411.675 E(kin)=4874.613 temperature=201.199 | | Etotal =-20286.288 grad(E)=22.951 E(BOND)=1917.655 E(ANGL)=1409.037 | | E(DIHE)=1081.332 E(IMPR)=187.495 E(VDW )=1249.602 E(ELEC)=-27511.266 | | E(HARM)=1343.470 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=26.452 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.198 E(kin)=170.770 temperature=7.048 | | Etotal =173.626 grad(E)=1.060 E(BOND)=118.056 E(ANGL)=101.684 | | E(DIHE)=4.316 E(IMPR)=4.392 E(VDW )=79.872 E(ELEC)=100.718 | | E(HARM)=37.644 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=1.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16015.505 E(kin)=4602.917 temperature=189.985 | | Etotal =-20618.422 grad(E)=22.204 E(BOND)=1839.173 E(ANGL)=1337.602 | | E(DIHE)=1082.633 E(IMPR)=173.106 E(VDW )=1253.457 E(ELEC)=-27579.662 | | E(HARM)=1238.503 E(CDIH)=9.603 E(NCS )=0.000 E(NOE )=27.162 | | 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)=941.198 E(kin)=370.267 temperature=15.283 | | Etotal =697.670 grad(E)=1.737 E(BOND)=169.735 E(ANGL)=148.099 | | E(DIHE)=3.841 E(IMPR)=16.736 E(VDW )=85.896 E(ELEC)=164.970 | | E(HARM)=366.912 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=2.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 806604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-15494.083 E(kin)=4871.819 temperature=201.084 | | Etotal =-20365.903 grad(E)=22.559 E(BOND)=1879.003 E(ANGL)=1322.357 | | E(DIHE)=1100.700 E(IMPR)=180.027 E(VDW )=1204.476 E(ELEC)=-27400.457 | | E(HARM)=1308.663 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=29.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15518.633 E(kin)=4842.182 temperature=199.860 | | Etotal =-20360.815 grad(E)=22.784 E(BOND)=1902.938 E(ANGL)=1396.002 | | E(DIHE)=1094.086 E(IMPR)=182.417 E(VDW )=1308.033 E(ELEC)=-27557.242 | | E(HARM)=1273.800 E(CDIH)=10.641 E(NCS )=0.000 E(NOE )=28.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.933 E(kin)=133.285 temperature=5.501 | | Etotal =130.442 grad(E)=0.860 E(BOND)=103.982 E(ANGL)=79.477 | | E(DIHE)=3.603 E(IMPR)=6.526 E(VDW )=78.027 E(ELEC)=92.729 | | E(HARM)=18.682 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=1.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15849.881 E(kin)=4682.672 temperature=193.277 | | Etotal =-20532.553 grad(E)=22.397 E(BOND)=1860.428 E(ANGL)=1357.069 | | E(DIHE)=1086.451 E(IMPR)=176.210 E(VDW )=1271.649 E(ELEC)=-27572.188 | | E(HARM)=1250.269 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=27.612 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=803.488 E(kin)=331.726 temperature=13.692 | | Etotal =587.294 grad(E)=1.527 E(BOND)=153.994 E(ANGL)=132.234 | | E(DIHE)=6.581 E(IMPR)=14.839 E(VDW )=87.236 E(ELEC)=145.332 | | E(HARM)=300.238 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=2.120 | | 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 806103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15582.448 E(kin)=4964.175 temperature=204.896 | | Etotal =-20546.623 grad(E)=22.112 E(BOND)=1844.021 E(ANGL)=1297.146 | | E(DIHE)=1103.629 E(IMPR)=155.055 E(VDW )=1326.714 E(ELEC)=-27531.340 | | E(HARM)=1224.041 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=27.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15513.655 E(kin)=4863.609 temperature=200.745 | | Etotal =-20377.263 grad(E)=22.810 E(BOND)=1895.360 E(ANGL)=1386.151 | | E(DIHE)=1099.596 E(IMPR)=172.901 E(VDW )=1276.622 E(ELEC)=-27531.624 | | E(HARM)=1285.394 E(CDIH)=10.018 E(NCS )=0.000 E(NOE )=28.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.688 E(kin)=95.445 temperature=3.939 | | Etotal =97.936 grad(E)=0.556 E(BOND)=86.849 E(ANGL)=56.631 | | E(DIHE)=3.192 E(IMPR)=7.530 E(VDW )=55.839 E(ELEC)=83.478 | | E(HARM)=20.145 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15765.824 E(kin)=4727.906 temperature=195.144 | | Etotal =-20493.730 grad(E)=22.500 E(BOND)=1869.161 E(ANGL)=1364.339 | | E(DIHE)=1089.737 E(IMPR)=175.382 E(VDW )=1272.892 E(ELEC)=-27562.047 | | E(HARM)=1259.050 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=27.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=710.991 E(kin)=301.575 temperature=12.447 | | Etotal =515.369 grad(E)=1.363 E(BOND)=141.068 E(ANGL)=118.637 | | E(DIHE)=8.212 E(IMPR)=13.467 E(VDW )=80.571 E(ELEC)=133.760 | | E(HARM)=260.653 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=2.456 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.72888 -3.50977 -11.62391 velocity [A/ps] : 0.00551 0.00506 0.02792 ang. mom. [amu A/ps] : -84081.96604 125565.54515-425828.87517 kin. ener. [Kcal/mol] : 0.40586 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: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3191 atoms have been selected out of 8128 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.72888 -3.50977 -11.62391 velocity [A/ps] : 0.01499 -0.00507 -0.03506 ang. mom. [amu A/ps] : 112673.04235 246377.87742 220164.50658 kin. ener. [Kcal/mol] : 0.71854 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.72888 -3.50977 -11.62391 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)=-14558.828 E(kin)=7211.835 temperature=297.667 | | Etotal =-21770.664 grad(E)=21.753 E(BOND)=1844.021 E(ANGL)=1297.146 | | E(DIHE)=1103.629 E(IMPR)=155.055 E(VDW )=1326.714 E(ELEC)=-27531.340 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=27.212 | | 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 806581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10544.929 E(kin)=7027.629 temperature=290.064 | | Etotal =-17572.558 grad(E)=29.548 E(BOND)=2914.405 E(ANGL)=1938.245 | | E(DIHE)=1098.629 E(IMPR)=202.615 E(VDW )=1084.246 E(ELEC)=-26816.348 | | E(HARM)=1956.987 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=34.988 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12156.457 E(kin)=6613.311 temperature=272.963 | | Etotal =-18769.767 grad(E)=27.474 E(BOND)=2540.756 E(ANGL)=1799.221 | | E(DIHE)=1100.243 E(IMPR)=175.985 E(VDW )=1279.430 E(ELEC)=-27269.218 | | E(HARM)=1555.077 E(CDIH)=13.011 E(NCS )=0.000 E(NOE )=35.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1311.223 E(kin)=348.420 temperature=14.381 | | Etotal =1108.447 grad(E)=1.655 E(BOND)=209.789 E(ANGL)=166.932 | | E(DIHE)=3.327 E(IMPR)=16.012 E(VDW )=118.867 E(ELEC)=277.961 | | E(HARM)=663.550 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10514.039 E(kin)=7294.988 temperature=301.100 | | Etotal =-17809.028 grad(E)=29.974 E(BOND)=2816.852 E(ANGL)=2030.671 | | E(DIHE)=1101.396 E(IMPR)=204.129 E(VDW )=1439.514 E(ELEC)=-27281.107 | | E(HARM)=1832.204 E(CDIH)=17.434 E(NCS )=0.000 E(NOE )=29.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10490.605 E(kin)=7271.846 temperature=300.144 | | Etotal =-17762.451 grad(E)=29.168 E(BOND)=2793.282 E(ANGL)=1991.245 | | E(DIHE)=1101.189 E(IMPR)=207.039 E(VDW )=1271.616 E(ELEC)=-27053.733 | | E(HARM)=1881.507 E(CDIH)=13.319 E(NCS )=0.000 E(NOE )=32.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.785 E(kin)=145.638 temperature=6.011 | | Etotal =143.818 grad(E)=0.834 E(BOND)=117.981 E(ANGL)=92.293 | | E(DIHE)=1.511 E(IMPR)=5.168 E(VDW )=106.682 E(ELEC)=130.068 | | E(HARM)=21.623 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=2.125 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11323.531 E(kin)=6942.578 temperature=286.554 | | Etotal =-18266.109 grad(E)=28.321 E(BOND)=2667.019 E(ANGL)=1895.233 | | E(DIHE)=1100.716 E(IMPR)=191.512 E(VDW )=1275.523 E(ELEC)=-27161.476 | | E(HARM)=1718.292 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=33.906 | | 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 100 steps ----------------------- | E(kin)+E(total)=1246.433 E(kin)=423.935 temperature=17.498 | | Etotal =937.199 grad(E)=1.560 E(BOND)=211.914 E(ANGL)=165.561 | | E(DIHE)=2.627 E(IMPR)=19.561 E(VDW )=113.007 E(ELEC)=242.278 | | E(HARM)=497.013 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=3.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10634.447 E(kin)=7148.118 temperature=295.037 | | Etotal =-17782.565 grad(E)=28.973 E(BOND)=2779.687 E(ANGL)=1985.698 | | E(DIHE)=1105.522 E(IMPR)=206.343 E(VDW )=1313.405 E(ELEC)=-27041.916 | | E(HARM)=1822.987 E(CDIH)=12.394 E(NCS )=0.000 E(NOE )=33.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10650.781 E(kin)=7281.202 temperature=300.530 | | Etotal =-17931.984 grad(E)=28.975 E(BOND)=2765.578 E(ANGL)=1943.860 | | E(DIHE)=1101.433 E(IMPR)=198.813 E(VDW )=1373.306 E(ELEC)=-27114.220 | | E(HARM)=1752.328 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=33.057 | | 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)=44.396 E(kin)=131.309 temperature=5.420 | | Etotal =126.444 grad(E)=0.686 E(BOND)=111.660 E(ANGL)=78.834 | | E(DIHE)=2.584 E(IMPR)=7.150 E(VDW )=36.627 E(ELEC)=74.740 | | E(HARM)=33.852 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=3.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11099.281 E(kin)=7055.453 temperature=291.213 | | Etotal =-18154.734 grad(E)=28.539 E(BOND)=2699.872 E(ANGL)=1911.442 | | E(DIHE)=1100.955 E(IMPR)=193.945 E(VDW )=1308.117 E(ELEC)=-27145.724 | | E(HARM)=1729.637 E(CDIH)=13.398 E(NCS )=0.000 E(NOE )=33.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1066.285 E(kin)=388.642 temperature=16.041 | | Etotal =784.665 grad(E)=1.369 E(BOND)=190.403 E(ANGL)=144.467 | | E(DIHE)=2.634 E(IMPR)=16.851 E(VDW )=105.288 E(ELEC)=203.692 | | E(HARM)=406.596 E(CDIH)=3.055 E(NCS )=0.000 E(NOE )=3.573 | | 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 807597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10726.801 E(kin)=7551.467 temperature=311.686 | | Etotal =-18278.268 grad(E)=27.849 E(BOND)=2537.637 E(ANGL)=1815.175 | | E(DIHE)=1115.164 E(IMPR)=191.118 E(VDW )=1253.586 E(ELEC)=-26942.524 | | E(HARM)=1699.181 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=33.433 | | 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)=-10598.667 E(kin)=7294.206 temperature=301.067 | | Etotal =-17892.873 grad(E)=28.998 E(BOND)=2749.275 E(ANGL)=1952.573 | | E(DIHE)=1111.132 E(IMPR)=193.894 E(VDW )=1243.633 E(ELEC)=-26988.246 | | E(HARM)=1794.941 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=36.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.624 E(kin)=113.292 temperature=4.676 | | Etotal =135.129 grad(E)=0.628 E(BOND)=109.434 E(ANGL)=63.272 | | E(DIHE)=2.768 E(IMPR)=7.765 E(VDW )=27.039 E(ELEC)=66.830 | | E(HARM)=66.449 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=2.760 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10974.128 E(kin)=7115.141 temperature=293.676 | | Etotal =-18089.269 grad(E)=28.654 E(BOND)=2712.223 E(ANGL)=1921.725 | | E(DIHE)=1103.499 E(IMPR)=193.933 E(VDW )=1291.996 E(ELEC)=-27106.354 | | E(HARM)=1745.963 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=34.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=948.831 E(kin)=356.621 temperature=14.719 | | Etotal =692.240 grad(E)=1.243 E(BOND)=175.047 E(ANGL)=130.273 | | E(DIHE)=5.152 E(IMPR)=15.101 E(VDW )=96.315 E(ELEC)=192.053 | | E(HARM)=354.815 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=3.580 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73393 -3.50828 -11.62641 velocity [A/ps] : 0.02754 -0.01441 0.01755 ang. mom. [amu A/ps] : -42373.28166 338218.08881 147167.46968 kin. ener. [Kcal/mol] : 0.61889 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: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3191 atoms have been selected out of 8128 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73393 -3.50828 -11.62641 velocity [A/ps] : -0.01199 0.00613 0.00313 ang. mom. [amu A/ps] :-251463.57079-222067.83970-326518.08191 kin. ener. [Kcal/mol] : 0.09282 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73393 -3.50828 -11.62641 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)=-10258.201 E(kin)=9719.248 temperature=401.160 | | Etotal =-19977.449 grad(E)=27.378 E(BOND)=2537.637 E(ANGL)=1815.175 | | E(DIHE)=1115.164 E(IMPR)=191.118 E(VDW )=1253.586 E(ELEC)=-26942.524 | | E(HARM)=0.000 E(CDIH)=18.962 E(NCS )=0.000 E(NOE )=33.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5488.636 E(kin)=9341.013 temperature=385.549 | | Etotal =-14829.649 grad(E)=34.651 E(BOND)=3793.682 E(ANGL)=2646.987 | | E(DIHE)=1097.389 E(IMPR)=224.526 E(VDW )=1080.977 E(ELEC)=-26368.571 | | E(HARM)=2631.398 E(CDIH)=19.632 E(NCS )=0.000 E(NOE )=44.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7483.015 E(kin)=8906.251 temperature=367.604 | | Etotal =-16389.266 grad(E)=32.262 E(BOND)=3304.331 E(ANGL)=2371.649 | | E(DIHE)=1109.798 E(IMPR)=207.153 E(VDW )=1231.551 E(ELEC)=-26720.916 | | E(HARM)=2046.852 E(CDIH)=16.895 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1614.569 E(kin)=407.985 temperature=16.840 | | Etotal =1420.578 grad(E)=1.646 E(BOND)=258.913 E(ANGL)=188.496 | | E(DIHE)=4.541 E(IMPR)=14.894 E(VDW )=96.761 E(ELEC)=261.394 | | E(HARM)=896.235 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=6.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5598.048 E(kin)=9652.762 temperature=398.416 | | Etotal =-15250.810 grad(E)=34.691 E(BOND)=3683.411 E(ANGL)=2663.660 | | E(DIHE)=1085.587 E(IMPR)=218.507 E(VDW )=1423.797 E(ELEC)=-26775.160 | | E(HARM)=2396.804 E(CDIH)=18.434 E(NCS )=0.000 E(NOE )=34.149 | | 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)=-5521.137 E(kin)=9718.564 temperature=401.132 | | Etotal =-15239.701 grad(E)=33.986 E(BOND)=3608.710 E(ANGL)=2569.691 | | E(DIHE)=1095.057 E(IMPR)=222.372 E(VDW )=1181.833 E(ELEC)=-26408.055 | | E(HARM)=2435.147 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=38.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.708 E(kin)=136.066 temperature=5.616 | | Etotal =144.320 grad(E)=0.630 E(BOND)=139.015 E(ANGL)=91.691 | | E(DIHE)=3.469 E(IMPR)=6.288 E(VDW )=104.981 E(ELEC)=160.596 | | E(HARM)=57.403 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=1.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6502.076 E(kin)=9312.408 temperature=384.368 | | Etotal =-15814.484 grad(E)=33.124 E(BOND)=3456.521 E(ANGL)=2470.670 | | E(DIHE)=1102.428 E(IMPR)=214.762 E(VDW )=1206.692 E(ELEC)=-26564.485 | | E(HARM)=2241.000 E(CDIH)=17.142 E(NCS )=0.000 E(NOE )=40.787 | | 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 100 steps ----------------------- | E(kin)+E(total)=1505.783 E(kin)=507.392 temperature=20.943 | | Etotal =1161.813 grad(E)=1.515 E(BOND)=257.570 E(ANGL)=178.253 | | E(DIHE)=8.406 E(IMPR)=13.733 E(VDW )=103.970 E(ELEC)=267.450 | | E(HARM)=664.048 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=5.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 807713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5518.784 E(kin)=9616.912 temperature=396.937 | | Etotal =-15135.696 grad(E)=33.850 E(BOND)=3555.440 E(ANGL)=2633.316 | | E(DIHE)=1103.990 E(IMPR)=223.197 E(VDW )=1148.286 E(ELEC)=-26253.530 | | E(HARM)=2395.856 E(CDIH)=20.585 E(NCS )=0.000 E(NOE )=37.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5641.956 E(kin)=9673.674 temperature=399.279 | | Etotal =-15315.630 grad(E)=33.857 E(BOND)=3560.567 E(ANGL)=2548.492 | | E(DIHE)=1098.753 E(IMPR)=216.692 E(VDW )=1239.301 E(ELEC)=-26382.728 | | E(HARM)=2344.823 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=42.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.506 E(kin)=129.685 temperature=5.353 | | Etotal =149.095 grad(E)=0.594 E(BOND)=117.372 E(ANGL)=79.931 | | E(DIHE)=5.371 E(IMPR)=3.321 E(VDW )=127.470 E(ELEC)=168.881 | | E(HARM)=52.217 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=4.201 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6215.369 E(kin)=9432.830 temperature=389.339 | | Etotal =-15648.199 grad(E)=33.368 E(BOND)=3491.203 E(ANGL)=2496.611 | | E(DIHE)=1101.203 E(IMPR)=215.406 E(VDW )=1217.562 E(ELEC)=-26503.900 | | E(HARM)=2275.607 E(CDIH)=16.855 E(NCS )=0.000 E(NOE )=41.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1295.056 E(kin)=454.136 temperature=18.744 | | Etotal =981.114 grad(E)=1.330 E(BOND)=226.332 E(ANGL)=157.030 | | E(DIHE)=7.728 E(IMPR)=11.412 E(VDW )=113.398 E(ELEC)=254.036 | | E(HARM)=545.231 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5799.879 E(kin)=9952.225 temperature=410.777 | | Etotal =-15752.104 grad(E)=32.891 E(BOND)=3453.990 E(ANGL)=2439.793 | | E(DIHE)=1112.886 E(IMPR)=218.538 E(VDW )=1298.117 E(ELEC)=-26528.195 | | E(HARM)=2193.428 E(CDIH)=19.729 E(NCS )=0.000 E(NOE )=39.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5650.119 E(kin)=9746.082 temperature=402.268 | | Etotal =-15396.201 grad(E)=33.757 E(BOND)=3550.924 E(ANGL)=2569.449 | | E(DIHE)=1111.258 E(IMPR)=224.402 E(VDW )=1197.289 E(ELEC)=-26446.988 | | E(HARM)=2335.772 E(CDIH)=20.703 E(NCS )=0.000 E(NOE )=40.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.436 E(kin)=103.471 temperature=4.271 | | Etotal =136.433 grad(E)=0.507 E(BOND)=137.698 E(ANGL)=63.970 | | E(DIHE)=4.071 E(IMPR)=3.745 E(VDW )=52.570 E(ELEC)=106.008 | | E(HARM)=58.674 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=4.973 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6074.057 E(kin)=9511.143 temperature=392.571 | | Etotal =-15585.200 grad(E)=33.465 E(BOND)=3506.133 E(ANGL)=2514.820 | | E(DIHE)=1103.716 E(IMPR)=217.655 E(VDW )=1212.493 E(ELEC)=-26489.672 | | E(HARM)=2290.649 E(CDIH)=17.817 E(NCS )=0.000 E(NOE )=41.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1148.799 E(kin)=419.232 temperature=17.304 | | Etotal =859.359 grad(E)=1.191 E(BOND)=209.352 E(ANGL)=143.218 | | E(DIHE)=8.239 E(IMPR)=10.787 E(VDW )=102.040 E(ELEC)=227.635 | | E(HARM)=473.811 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=5.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73542 -3.50548 -11.62884 velocity [A/ps] : -0.02903 0.00076 -0.01261 ang. mom. [amu A/ps] : -17348.70834 173759.16081 -865.81864 kin. ener. [Kcal/mol] : 0.48681 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: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3191 atoms have been selected out of 8128 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73542 -3.50548 -11.62884 velocity [A/ps] : -0.02386 0.03234 -0.02428 ang. mom. [amu A/ps] :-146037.42094 134515.78542-494588.85149 kin. ener. [Kcal/mol] : 1.07075 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73542 -3.50548 -11.62884 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)=-5861.999 E(kin)=12083.533 temperature=498.746 | | Etotal =-17945.532 grad(E)=32.378 E(BOND)=3453.990 E(ANGL)=2439.793 | | E(DIHE)=1112.886 E(IMPR)=218.538 E(VDW )=1298.117 E(ELEC)=-26528.195 | | E(HARM)=0.000 E(CDIH)=19.729 E(NCS )=0.000 E(NOE )=39.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-309.702 E(kin)=11773.314 temperature=485.942 | | Etotal =-12083.017 grad(E)=38.401 E(BOND)=4509.268 E(ANGL)=3228.008 | | E(DIHE)=1112.543 E(IMPR)=271.215 E(VDW )=968.651 E(ELEC)=-25633.748 | | E(HARM)=3393.717 E(CDIH)=17.003 E(NCS )=0.000 E(NOE )=50.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2835.572 E(kin)=11198.631 temperature=462.222 | | Etotal =-14034.203 grad(E)=36.408 E(BOND)=4028.041 E(ANGL)=2944.360 | | E(DIHE)=1115.098 E(IMPR)=241.289 E(VDW )=1209.727 E(ELEC)=-26120.025 | | E(HARM)=2477.492 E(CDIH)=23.213 E(NCS )=0.000 E(NOE )=46.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1868.354 E(kin)=413.537 temperature=17.069 | | Etotal =1738.559 grad(E)=1.655 E(BOND)=283.212 E(ANGL)=233.523 | | E(DIHE)=3.608 E(IMPR)=16.474 E(VDW )=183.953 E(ELEC)=334.339 | | E(HARM)=1120.305 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=4.216 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 808952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-545.936 E(kin)=12080.649 temperature=498.627 | | Etotal =-12626.585 grad(E)=38.794 E(BOND)=4451.465 E(ANGL)=3317.943 | | E(DIHE)=1124.847 E(IMPR)=249.728 E(VDW )=1259.453 E(ELEC)=-25976.618 | | E(HARM)=2878.580 E(CDIH)=21.855 E(NCS )=0.000 E(NOE )=46.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-338.116 E(kin)=12163.322 temperature=502.039 | | Etotal =-12501.438 grad(E)=38.411 E(BOND)=4417.075 E(ANGL)=3210.484 | | E(DIHE)=1116.673 E(IMPR)=266.637 E(VDW )=1155.182 E(ELEC)=-25698.854 | | E(HARM)=2962.578 E(CDIH)=24.085 E(NCS )=0.000 E(NOE )=44.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.352 E(kin)=155.865 temperature=6.433 | | Etotal =214.494 grad(E)=0.646 E(BOND)=119.131 E(ANGL)=88.320 | | E(DIHE)=4.312 E(IMPR)=5.942 E(VDW )=92.376 E(ELEC)=118.606 | | E(HARM)=161.098 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1586.844 E(kin)=11680.977 temperature=482.130 | | Etotal =-13267.821 grad(E)=37.409 E(BOND)=4222.558 E(ANGL)=3077.422 | | E(DIHE)=1115.886 E(IMPR)=253.963 E(VDW )=1182.454 E(ELEC)=-25909.440 | | E(HARM)=2720.035 E(CDIH)=23.649 E(NCS )=0.000 E(NOE )=45.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1820.326 E(kin)=574.727 temperature=23.722 | | Etotal =1456.585 grad(E)=1.606 E(BOND)=291.611 E(ANGL)=221.071 | | E(DIHE)=4.053 E(IMPR)=17.720 E(VDW )=148.087 E(ELEC)=327.523 | | E(HARM)=836.269 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=3.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-667.786 E(kin)=12017.708 temperature=496.029 | | Etotal =-12685.494 grad(E)=38.301 E(BOND)=4277.466 E(ANGL)=3315.536 | | E(DIHE)=1133.826 E(IMPR)=240.115 E(VDW )=1268.324 E(ELEC)=-25851.218 | | E(HARM)=2854.420 E(CDIH)=31.639 E(NCS )=0.000 E(NOE )=44.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-665.664 E(kin)=12130.240 temperature=500.674 | | Etotal =-12795.904 grad(E)=38.130 E(BOND)=4351.339 E(ANGL)=3179.869 | | E(DIHE)=1129.912 E(IMPR)=239.060 E(VDW )=1304.728 E(ELEC)=-25945.007 | | E(HARM)=2870.838 E(CDIH)=22.755 E(NCS )=0.000 E(NOE )=50.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.297 E(kin)=120.476 temperature=4.973 | | Etotal =129.354 grad(E)=0.513 E(BOND)=109.359 E(ANGL)=96.432 | | E(DIHE)=4.999 E(IMPR)=4.698 E(VDW )=20.245 E(ELEC)=72.722 | | E(HARM)=17.197 E(CDIH)=6.035 E(NCS )=0.000 E(NOE )=5.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1279.784 E(kin)=11830.731 temperature=488.312 | | Etotal =-13110.515 grad(E)=37.650 E(BOND)=4265.485 E(ANGL)=3111.571 | | E(DIHE)=1120.561 E(IMPR)=248.995 E(VDW )=1223.212 E(ELEC)=-25921.296 | | E(HARM)=2770.303 E(CDIH)=23.351 E(NCS )=0.000 E(NOE )=47.302 | | 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 150 steps ----------------------- | E(kin)+E(total)=1549.006 E(kin)=519.517 temperature=21.443 | | Etotal =1212.227 grad(E)=1.387 E(BOND)=253.700 E(ANGL)=194.970 | | E(DIHE)=7.937 E(IMPR)=16.311 E(VDW )=134.458 E(ELEC)=271.216 | | E(HARM)=686.573 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=5.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 807528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-693.084 E(kin)=12362.853 temperature=510.275 | | Etotal =-13055.937 grad(E)=37.376 E(BOND)=4217.486 E(ANGL)=3069.447 | | E(DIHE)=1151.123 E(IMPR)=244.672 E(VDW )=1181.812 E(ELEC)=-25809.035 | | E(HARM)=2810.566 E(CDIH)=24.377 E(NCS )=0.000 E(NOE )=53.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-603.686 E(kin)=12125.254 temperature=500.468 | | Etotal =-12728.940 grad(E)=38.164 E(BOND)=4354.607 E(ANGL)=3172.850 | | E(DIHE)=1138.992 E(IMPR)=246.921 E(VDW )=1194.870 E(ELEC)=-25797.561 | | E(HARM)=2885.219 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=52.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.570 E(kin)=125.986 temperature=5.200 | | Etotal =139.194 grad(E)=0.517 E(BOND)=101.641 E(ANGL)=82.647 | | E(DIHE)=10.820 E(IMPR)=2.971 E(VDW )=27.426 E(ELEC)=59.774 | | E(HARM)=48.564 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=9.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1110.759 E(kin)=11904.362 temperature=491.351 | | Etotal =-13015.121 grad(E)=37.778 E(BOND)=4287.765 E(ANGL)=3126.891 | | E(DIHE)=1125.169 E(IMPR)=248.477 E(VDW )=1216.127 E(ELEC)=-25890.362 | | E(HARM)=2799.032 E(CDIH)=23.082 E(NCS )=0.000 E(NOE )=48.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1373.334 E(kin)=471.864 temperature=19.476 | | Etotal =1065.018 grad(E)=1.249 E(BOND)=228.789 E(ANGL)=175.846 | | E(DIHE)=11.841 E(IMPR)=14.232 E(VDW )=117.889 E(ELEC)=242.760 | | E(HARM)=597.162 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=6.850 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.03197 -0.03533 0.02122 ang. mom. [amu A/ps] :-103457.93045 92618.20366 156185.71271 kin. ener. [Kcal/mol] : 1.32145 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: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8128 SELRPN: 0 atoms have been selected out of 8128 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.02755 0.06726 -0.02075 ang. mom. [amu A/ps] : 29837.80895 132735.82739-363966.92060 kin. ener. [Kcal/mol] : 2.77491 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 21000 exclusions, 7197 interactions(1-4) and 13803 GB exclusions NBONDS: found 808447 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)=-1325.276 E(kin)=12238.981 temperature=505.162 | | Etotal =-13564.257 grad(E)=36.917 E(BOND)=4217.486 E(ANGL)=3069.447 | | E(DIHE)=3453.369 E(IMPR)=244.672 E(VDW )=1181.812 E(ELEC)=-25809.035 | | E(HARM)=0.000 E(CDIH)=24.377 E(NCS )=0.000 E(NOE )=53.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 808363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1177.534 E(kin)=12171.929 temperature=502.394 | | Etotal =-13349.463 grad(E)=36.972 E(BOND)=4059.403 E(ANGL)=3400.110 | | E(DIHE)=2876.939 E(IMPR)=259.439 E(VDW )=1016.394 E(ELEC)=-25046.305 | | E(HARM)=0.000 E(CDIH)=18.091 E(NCS )=0.000 E(NOE )=66.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1173.020 E(kin)=12094.538 temperature=499.200 | | Etotal =-13267.559 grad(E)=36.903 E(BOND)=4163.639 E(ANGL)=3340.859 | | E(DIHE)=3131.365 E(IMPR)=262.924 E(VDW )=1220.584 E(ELEC)=-25472.810 | | E(HARM)=0.000 E(CDIH)=23.583 E(NCS )=0.000 E(NOE )=62.297 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.384 E(kin)=112.659 temperature=4.650 | | Etotal =144.066 grad(E)=0.281 E(BOND)=74.362 E(ANGL)=100.183 | | E(DIHE)=160.720 E(IMPR)=8.441 E(VDW )=122.955 E(ELEC)=243.698 | | E(HARM)=0.000 E(CDIH)=5.989 E(NCS )=0.000 E(NOE )=8.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 810547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1682.271 E(kin)=12129.914 temperature=500.660 | | Etotal =-13812.186 grad(E)=36.851 E(BOND)=4040.063 E(ANGL)=3558.879 | | E(DIHE)=2666.392 E(IMPR)=329.948 E(VDW )=703.961 E(ELEC)=-25207.287 | | E(HARM)=0.000 E(CDIH)=20.497 E(NCS )=0.000 E(NOE )=75.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1420.299 E(kin)=12176.591 temperature=502.587 | | Etotal =-13596.890 grad(E)=36.657 E(BOND)=4077.762 E(ANGL)=3458.885 | | E(DIHE)=2731.652 E(IMPR)=309.278 E(VDW )=775.491 E(ELEC)=-25050.157 | | E(HARM)=0.000 E(CDIH)=23.757 E(NCS )=0.000 E(NOE )=76.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.665 E(kin)=58.760 temperature=2.425 | | Etotal =161.128 grad(E)=0.247 E(BOND)=64.208 E(ANGL)=67.497 | | E(DIHE)=54.653 E(IMPR)=21.293 E(VDW )=87.998 E(ELEC)=86.926 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=7.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1296.660 E(kin)=12135.565 temperature=500.894 | | Etotal =-13432.224 grad(E)=36.780 E(BOND)=4120.701 E(ANGL)=3399.872 | | E(DIHE)=2931.509 E(IMPR)=286.101 E(VDW )=998.037 E(ELEC)=-25261.484 | | E(HARM)=0.000 E(CDIH)=23.670 E(NCS )=0.000 E(NOE )=69.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.381 E(kin)=98.770 temperature=4.077 | | Etotal =224.663 grad(E)=0.291 E(BOND)=81.669 E(ANGL)=103.821 | | E(DIHE)=233.134 E(IMPR)=28.275 E(VDW )=246.896 E(ELEC)=279.520 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=10.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 815149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1903.836 E(kin)=12241.959 temperature=505.285 | | Etotal =-14145.795 grad(E)=36.333 E(BOND)=3960.356 E(ANGL)=3473.391 | | E(DIHE)=2693.973 E(IMPR)=328.430 E(VDW )=913.405 E(ELEC)=-25617.963 | | E(HARM)=0.000 E(CDIH)=26.185 E(NCS )=0.000 E(NOE )=76.426 | | 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)=-1774.951 E(kin)=12144.313 temperature=501.255 | | Etotal =-13919.264 grad(E)=36.385 E(BOND)=4041.602 E(ANGL)=3493.834 | | E(DIHE)=2678.004 E(IMPR)=341.893 E(VDW )=879.025 E(ELEC)=-25453.948 | | E(HARM)=0.000 E(CDIH)=27.643 E(NCS )=0.000 E(NOE )=72.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.895 E(kin)=78.793 temperature=3.252 | | Etotal =101.521 grad(E)=0.278 E(BOND)=59.579 E(ANGL)=49.878 | | E(DIHE)=15.275 E(IMPR)=9.122 E(VDW )=53.298 E(ELEC)=117.226 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=4.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1456.090 E(kin)=12138.481 temperature=501.014 | | Etotal =-13594.571 grad(E)=36.648 E(BOND)=4094.334 E(ANGL)=3431.193 | | E(DIHE)=2847.007 E(IMPR)=304.698 E(VDW )=958.366 E(ELEC)=-25325.638 | | E(HARM)=0.000 E(CDIH)=24.995 E(NCS )=0.000 E(NOE )=70.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=271.617 E(kin)=92.683 temperature=3.825 | | Etotal =299.662 grad(E)=0.342 E(BOND)=83.786 E(ANGL)=99.886 | | E(DIHE)=224.929 E(IMPR)=35.390 E(VDW )=211.502 E(ELEC)=254.755 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=9.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2454.669 E(kin)=12192.949 temperature=503.262 | | Etotal =-14647.618 grad(E)=35.814 E(BOND)=3972.208 E(ANGL)=3452.901 | | E(DIHE)=2612.841 E(IMPR)=336.049 E(VDW )=978.189 E(ELEC)=-26096.946 | | E(HARM)=0.000 E(CDIH)=26.314 E(NCS )=0.000 E(NOE )=70.825 | | 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)=-2171.070 E(kin)=12178.172 temperature=502.652 | | Etotal =-14349.242 grad(E)=36.088 E(BOND)=3986.062 E(ANGL)=3490.532 | | E(DIHE)=2648.670 E(IMPR)=346.049 E(VDW )=889.572 E(ELEC)=-25818.466 | | E(HARM)=0.000 E(CDIH)=25.631 E(NCS )=0.000 E(NOE )=82.707 | | 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)=146.766 E(kin)=51.671 temperature=2.133 | | Etotal =164.513 grad(E)=0.178 E(BOND)=69.908 E(ANGL)=55.197 | | E(DIHE)=25.597 E(IMPR)=7.919 E(VDW )=39.140 E(ELEC)=107.524 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=10.064 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1634.835 E(kin)=12148.404 temperature=501.423 | | Etotal =-13783.239 grad(E)=36.508 E(BOND)=4067.266 E(ANGL)=3446.027 | | E(DIHE)=2797.423 E(IMPR)=315.036 E(VDW )=941.168 E(ELEC)=-25448.845 | | E(HARM)=0.000 E(CDIH)=25.154 E(NCS )=0.000 E(NOE )=73.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=395.685 E(kin)=86.055 temperature=3.552 | | Etotal =425.324 grad(E)=0.393 E(BOND)=93.193 E(ANGL)=94.365 | | E(DIHE)=213.271 E(IMPR)=35.716 E(VDW )=186.601 E(ELEC)=311.617 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=10.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 830969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 837190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2588.928 E(kin)=12161.705 temperature=501.972 | | Etotal =-14750.633 grad(E)=35.558 E(BOND)=3931.865 E(ANGL)=3472.106 | | E(DIHE)=2635.234 E(IMPR)=340.167 E(VDW )=883.485 E(ELEC)=-26125.545 | | E(HARM)=0.000 E(CDIH)=20.684 E(NCS )=0.000 E(NOE )=91.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2556.780 E(kin)=12129.394 temperature=500.639 | | Etotal =-14686.173 grad(E)=35.860 E(BOND)=3951.155 E(ANGL)=3481.985 | | E(DIHE)=2639.426 E(IMPR)=341.792 E(VDW )=963.677 E(ELEC)=-26163.212 | | E(HARM)=0.000 E(CDIH)=24.493 E(NCS )=0.000 E(NOE )=74.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.690 E(kin)=63.017 temperature=2.601 | | Etotal =77.256 grad(E)=0.223 E(BOND)=70.205 E(ANGL)=49.724 | | E(DIHE)=15.257 E(IMPR)=6.805 E(VDW )=73.409 E(ELEC)=66.223 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1819.224 E(kin)=12144.602 temperature=501.267 | | Etotal =-13963.826 grad(E)=36.379 E(BOND)=4044.044 E(ANGL)=3453.219 | | E(DIHE)=2765.824 E(IMPR)=320.387 E(VDW )=945.670 E(ELEC)=-25591.719 | | E(HARM)=0.000 E(CDIH)=25.022 E(NCS )=0.000 E(NOE )=73.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=511.777 E(kin)=82.319 temperature=3.398 | | Etotal =525.700 grad(E)=0.448 E(BOND)=100.453 E(ANGL)=88.460 | | E(DIHE)=201.068 E(IMPR)=33.828 E(VDW )=170.338 E(ELEC)=400.265 | | E(HARM)=0.000 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=11.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 842160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2887.557 E(kin)=12070.869 temperature=498.223 | | Etotal =-14958.426 grad(E)=35.629 E(BOND)=3986.791 E(ANGL)=3485.819 | | E(DIHE)=2575.434 E(IMPR)=366.478 E(VDW )=914.506 E(ELEC)=-26390.099 | | E(HARM)=0.000 E(CDIH)=32.555 E(NCS )=0.000 E(NOE )=70.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.135 E(kin)=12149.125 temperature=501.453 | | Etotal =-14836.261 grad(E)=35.731 E(BOND)=3931.858 E(ANGL)=3463.260 | | E(DIHE)=2610.810 E(IMPR)=351.627 E(VDW )=927.374 E(ELEC)=-26214.043 | | E(HARM)=0.000 E(CDIH)=25.591 E(NCS )=0.000 E(NOE )=67.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.241 E(kin)=68.629 temperature=2.833 | | Etotal =156.886 grad(E)=0.162 E(BOND)=74.691 E(ANGL)=49.624 | | E(DIHE)=23.563 E(IMPR)=9.436 E(VDW )=18.028 E(ELEC)=123.871 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=8.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1963.876 E(kin)=12145.355 temperature=501.298 | | Etotal =-14109.231 grad(E)=36.271 E(BOND)=4025.346 E(ANGL)=3454.893 | | E(DIHE)=2739.988 E(IMPR)=325.594 E(VDW )=942.620 E(ELEC)=-25695.439 | | E(HARM)=0.000 E(CDIH)=25.117 E(NCS )=0.000 E(NOE )=72.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=570.866 E(kin)=80.218 temperature=3.311 | | Etotal =583.196 grad(E)=0.480 E(BOND)=105.294 E(ANGL)=83.339 | | E(DIHE)=192.666 E(IMPR)=33.226 E(VDW )=155.820 E(ELEC)=435.726 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=10.952 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 852367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 854632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 859720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 862653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3054.003 E(kin)=12127.346 temperature=500.554 | | Etotal =-15181.349 grad(E)=35.034 E(BOND)=3897.399 E(ANGL)=3385.404 | | E(DIHE)=2620.382 E(IMPR)=355.083 E(VDW )=945.727 E(ELEC)=-26486.884 | | E(HARM)=0.000 E(CDIH)=28.623 E(NCS )=0.000 E(NOE )=72.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2942.432 E(kin)=12134.421 temperature=500.846 | | Etotal =-15076.853 grad(E)=35.509 E(BOND)=3889.638 E(ANGL)=3424.254 | | E(DIHE)=2604.231 E(IMPR)=355.545 E(VDW )=894.287 E(ELEC)=-26342.756 | | E(HARM)=0.000 E(CDIH)=27.387 E(NCS )=0.000 E(NOE )=70.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.866 E(kin)=44.452 temperature=1.835 | | Etotal =82.926 grad(E)=0.174 E(BOND)=65.038 E(ANGL)=33.713 | | E(DIHE)=9.954 E(IMPR)=4.679 E(VDW )=24.506 E(ELEC)=95.445 | | E(HARM)=0.000 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=8.266 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-2103.670 E(kin)=12143.793 temperature=501.233 | | Etotal =-14247.463 grad(E)=36.162 E(BOND)=4005.959 E(ANGL)=3450.516 | | E(DIHE)=2720.594 E(IMPR)=329.872 E(VDW )=935.716 E(ELEC)=-25787.913 | | E(HARM)=0.000 E(CDIH)=25.441 E(NCS )=0.000 E(NOE )=72.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=630.258 E(kin)=76.240 temperature=3.147 | | Etotal =638.090 grad(E)=0.522 E(BOND)=111.186 E(ANGL)=78.934 | | E(DIHE)=184.630 E(IMPR)=32.546 E(VDW )=145.544 E(ELEC)=464.053 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=10.635 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 864930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3177.954 E(kin)=12215.917 temperature=504.210 | | Etotal =-15393.870 grad(E)=35.150 E(BOND)=3871.962 E(ANGL)=3418.245 | | E(DIHE)=2623.335 E(IMPR)=356.923 E(VDW )=1015.533 E(ELEC)=-26791.897 | | E(HARM)=0.000 E(CDIH)=29.258 E(NCS )=0.000 E(NOE )=82.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3084.834 E(kin)=12131.888 temperature=500.742 | | Etotal =-15216.722 grad(E)=35.398 E(BOND)=3892.508 E(ANGL)=3440.932 | | E(DIHE)=2606.505 E(IMPR)=350.974 E(VDW )=1024.323 E(ELEC)=-26638.980 | | E(HARM)=0.000 E(CDIH)=29.379 E(NCS )=0.000 E(NOE )=77.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.212 E(kin)=50.406 temperature=2.080 | | Etotal =76.507 grad(E)=0.242 E(BOND)=65.806 E(ANGL)=39.305 | | E(DIHE)=13.462 E(IMPR)=8.039 E(VDW )=45.160 E(ELEC)=95.853 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=6.947 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-2226.315 E(kin)=12142.305 temperature=501.172 | | Etotal =-14368.620 grad(E)=36.066 E(BOND)=3991.778 E(ANGL)=3449.318 | | E(DIHE)=2706.333 E(IMPR)=332.510 E(VDW )=946.792 E(ELEC)=-25894.296 | | E(HARM)=0.000 E(CDIH)=25.933 E(NCS )=0.000 E(NOE )=73.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=673.159 E(kin)=73.614 temperature=3.038 | | Etotal =678.048 grad(E)=0.556 E(BOND)=112.987 E(ANGL)=75.199 | | E(DIHE)=176.843 E(IMPR)=31.363 E(VDW )=140.174 E(ELEC)=518.456 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=10.395 | | 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 878272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 885516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3285.543 E(kin)=12129.433 temperature=500.640 | | Etotal =-15414.975 grad(E)=35.345 E(BOND)=3901.378 E(ANGL)=3444.528 | | E(DIHE)=2630.148 E(IMPR)=358.079 E(VDW )=892.877 E(ELEC)=-26734.912 | | E(HARM)=0.000 E(CDIH)=31.548 E(NCS )=0.000 E(NOE )=61.379 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3274.146 E(kin)=12125.747 temperature=500.488 | | Etotal =-15399.893 grad(E)=35.327 E(BOND)=3867.329 E(ANGL)=3440.634 | | E(DIHE)=2631.204 E(IMPR)=356.383 E(VDW )=927.568 E(ELEC)=-26714.501 | | E(HARM)=0.000 E(CDIH)=31.936 E(NCS )=0.000 E(NOE )=59.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.664 E(kin)=45.289 temperature=1.869 | | Etotal =41.561 grad(E)=0.149 E(BOND)=81.922 E(ANGL)=36.861 | | E(DIHE)=14.520 E(IMPR)=5.847 E(VDW )=45.312 E(ELEC)=61.535 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=6.877 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-2342.741 E(kin)=12140.465 temperature=501.096 | | Etotal =-14483.206 grad(E)=35.984 E(BOND)=3977.950 E(ANGL)=3448.353 | | E(DIHE)=2697.985 E(IMPR)=335.163 E(VDW )=944.656 E(ELEC)=-25985.430 | | E(HARM)=0.000 E(CDIH)=26.600 E(NCS )=0.000 E(NOE )=71.517 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=715.075 E(kin)=71.217 temperature=2.939 | | Etotal =716.867 grad(E)=0.576 E(BOND)=116.718 E(ANGL)=72.007 | | E(DIHE)=168.462 E(IMPR)=30.568 E(VDW )=133.155 E(ELEC)=552.987 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=10.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 888087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3397.564 E(kin)=12110.800 temperature=499.871 | | Etotal =-15508.363 grad(E)=35.327 E(BOND)=3864.485 E(ANGL)=3441.196 | | E(DIHE)=2573.837 E(IMPR)=368.525 E(VDW )=984.358 E(ELEC)=-26823.094 | | E(HARM)=0.000 E(CDIH)=21.967 E(NCS )=0.000 E(NOE )=60.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3362.870 E(kin)=12128.021 temperature=500.582 | | Etotal =-15490.891 grad(E)=35.228 E(BOND)=3845.533 E(ANGL)=3385.514 | | E(DIHE)=2599.375 E(IMPR)=356.909 E(VDW )=946.753 E(ELEC)=-26736.800 | | E(HARM)=0.000 E(CDIH)=27.620 E(NCS )=0.000 E(NOE )=84.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.996 E(kin)=58.236 temperature=2.404 | | Etotal =58.935 grad(E)=0.165 E(BOND)=71.696 E(ANGL)=42.194 | | E(DIHE)=13.574 E(IMPR)=8.915 E(VDW )=28.168 E(ELEC)=55.271 | | E(HARM)=0.000 E(CDIH)=5.382 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2444.754 E(kin)=12139.221 temperature=501.044 | | Etotal =-14583.975 grad(E)=35.909 E(BOND)=3964.709 E(ANGL)=3442.069 | | E(DIHE)=2688.124 E(IMPR)=337.337 E(VDW )=944.865 E(ELEC)=-26060.567 | | E(HARM)=0.000 E(CDIH)=26.702 E(NCS )=0.000 E(NOE )=72.786 | | 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 500 steps ----------------------- | E(kin)+E(total)=744.299 E(kin)=70.127 temperature=2.894 | | Etotal =744.475 grad(E)=0.594 E(BOND)=119.803 E(ANGL)=72.110 | | E(DIHE)=162.589 E(IMPR)=29.858 E(VDW )=126.637 E(ELEC)=571.254 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=11.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3554.952 E(kin)=11969.725 temperature=494.049 | | Etotal =-15524.677 grad(E)=35.104 E(BOND)=3884.319 E(ANGL)=3500.772 | | E(DIHE)=2592.403 E(IMPR)=355.724 E(VDW )=937.493 E(ELEC)=-26870.713 | | E(HARM)=0.000 E(CDIH)=25.425 E(NCS )=0.000 E(NOE )=49.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3516.489 E(kin)=12128.316 temperature=500.594 | | Etotal =-15644.806 grad(E)=35.134 E(BOND)=3826.020 E(ANGL)=3422.196 | | E(DIHE)=2583.121 E(IMPR)=350.628 E(VDW )=1006.649 E(ELEC)=-26907.702 | | E(HARM)=0.000 E(CDIH)=22.704 E(NCS )=0.000 E(NOE )=51.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.347 E(kin)=77.392 temperature=3.194 | | Etotal =110.143 grad(E)=0.271 E(BOND)=62.195 E(ANGL)=38.041 | | E(DIHE)=9.620 E(IMPR)=8.077 E(VDW )=20.536 E(ELEC)=74.978 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=5.803 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-2542.184 E(kin)=12138.230 temperature=501.004 | | Etotal =-14680.414 grad(E)=35.838 E(BOND)=3952.101 E(ANGL)=3440.262 | | E(DIHE)=2678.579 E(IMPR)=338.546 E(VDW )=950.482 E(ELEC)=-26137.579 | | E(HARM)=0.000 E(CDIH)=26.339 E(NCS )=0.000 E(NOE )=70.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=774.169 E(kin)=70.888 temperature=2.926 | | Etotal =773.283 grad(E)=0.614 E(BOND)=122.431 E(ANGL)=69.938 | | E(DIHE)=157.961 E(IMPR)=28.826 E(VDW )=122.200 E(ELEC)=597.063 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=12.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3417.600 E(kin)=12103.746 temperature=499.580 | | Etotal =-15521.346 grad(E)=35.356 E(BOND)=3849.218 E(ANGL)=3440.633 | | E(DIHE)=2578.863 E(IMPR)=351.386 E(VDW )=841.102 E(ELEC)=-26674.131 | | E(HARM)=0.000 E(CDIH)=24.560 E(NCS )=0.000 E(NOE )=67.024 | | 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)=-3504.840 E(kin)=12101.844 temperature=499.502 | | Etotal =-15606.684 grad(E)=35.190 E(BOND)=3830.283 E(ANGL)=3408.691 | | E(DIHE)=2582.815 E(IMPR)=360.141 E(VDW )=888.735 E(ELEC)=-26771.520 | | E(HARM)=0.000 E(CDIH)=24.663 E(NCS )=0.000 E(NOE )=69.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.971 E(kin)=68.735 temperature=2.837 | | Etotal =95.872 grad(E)=0.242 E(BOND)=55.828 E(ANGL)=44.271 | | E(DIHE)=18.405 E(IMPR)=4.381 E(VDW )=53.487 E(ELEC)=82.286 | | E(HARM)=0.000 E(CDIH)=6.910 E(NCS )=0.000 E(NOE )=8.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-2622.406 E(kin)=12135.197 temperature=500.878 | | Etotal =-14757.603 grad(E)=35.784 E(BOND)=3941.949 E(ANGL)=3437.631 | | E(DIHE)=2670.598 E(IMPR)=340.345 E(VDW )=945.336 E(ELEC)=-26190.408 | | E(HARM)=0.000 E(CDIH)=26.199 E(NCS )=0.000 E(NOE )=70.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=787.747 E(kin)=71.422 temperature=2.948 | | Etotal =783.863 grad(E)=0.618 E(BOND)=123.018 E(ANGL)=68.726 | | E(DIHE)=153.626 E(IMPR)=28.266 E(VDW )=119.240 E(ELEC)=598.365 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=12.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 918852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3675.172 E(kin)=12123.232 temperature=500.384 | | Etotal =-15798.403 grad(E)=35.082 E(BOND)=3811.012 E(ANGL)=3405.599 | | E(DIHE)=2569.705 E(IMPR)=355.001 E(VDW )=675.154 E(ELEC)=-26714.214 | | E(HARM)=0.000 E(CDIH)=21.640 E(NCS )=0.000 E(NOE )=77.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3518.411 E(kin)=12144.753 temperature=501.273 | | Etotal =-15663.164 grad(E)=35.206 E(BOND)=3828.008 E(ANGL)=3419.348 | | E(DIHE)=2580.103 E(IMPR)=354.104 E(VDW )=761.207 E(ELEC)=-26699.721 | | E(HARM)=0.000 E(CDIH)=25.342 E(NCS )=0.000 E(NOE )=68.446 | | 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)=89.111 E(kin)=56.500 temperature=2.332 | | Etotal =109.865 grad(E)=0.169 E(BOND)=51.138 E(ANGL)=48.395 | | E(DIHE)=15.359 E(IMPR)=4.505 E(VDW )=51.439 E(ELEC)=46.406 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=5.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-2691.329 E(kin)=12135.933 temperature=500.909 | | Etotal =-14827.262 grad(E)=35.740 E(BOND)=3933.184 E(ANGL)=3436.225 | | E(DIHE)=2663.637 E(IMPR)=341.404 E(VDW )=931.173 E(ELEC)=-26229.586 | | E(HARM)=0.000 E(CDIH)=26.133 E(NCS )=0.000 E(NOE )=70.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=793.995 E(kin)=70.433 temperature=2.907 | | Etotal =791.412 grad(E)=0.616 E(BOND)=122.851 E(ANGL)=67.556 | | E(DIHE)=149.617 E(IMPR)=27.432 E(VDW )=125.441 E(ELEC)=590.833 | | E(HARM)=0.000 E(CDIH)=6.126 E(NCS )=0.000 E(NOE )=12.053 | | 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 928440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3678.122 E(kin)=12275.463 temperature=506.668 | | Etotal =-15953.585 grad(E)=34.759 E(BOND)=3675.480 E(ANGL)=3369.977 | | E(DIHE)=2577.115 E(IMPR)=351.357 E(VDW )=736.193 E(ELEC)=-26769.291 | | E(HARM)=0.000 E(CDIH)=24.349 E(NCS )=0.000 E(NOE )=81.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3682.372 E(kin)=12116.880 temperature=500.122 | | Etotal =-15799.252 grad(E)=35.150 E(BOND)=3822.947 E(ANGL)=3356.333 | | E(DIHE)=2585.641 E(IMPR)=357.651 E(VDW )=782.398 E(ELEC)=-26800.680 | | E(HARM)=0.000 E(CDIH)=23.914 E(NCS )=0.000 E(NOE )=72.544 | | 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)=28.573 E(kin)=57.647 temperature=2.379 | | Etotal =61.194 grad(E)=0.206 E(BOND)=56.176 E(ANGL)=52.517 | | E(DIHE)=7.011 E(IMPR)=10.022 E(VDW )=49.798 E(ELEC)=53.168 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=7.472 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2762.118 E(kin)=12134.572 temperature=500.853 | | Etotal =-14896.689 grad(E)=35.698 E(BOND)=3925.310 E(ANGL)=3430.518 | | E(DIHE)=2658.066 E(IMPR)=342.564 E(VDW )=920.546 E(ELEC)=-26270.378 | | E(HARM)=0.000 E(CDIH)=25.975 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 700 steps ----------------------- | E(kin)+E(total)=806.597 E(kin)=69.770 temperature=2.880 | | Etotal =802.823 grad(E)=0.615 E(BOND)=122.661 E(ANGL)=69.700 | | E(DIHE)=145.579 E(IMPR)=26.896 E(VDW )=127.501 E(ELEC)=588.203 | | E(HARM)=0.000 E(CDIH)=6.047 E(NCS )=0.000 E(NOE )=11.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3758.096 E(kin)=12020.208 temperature=496.132 | | Etotal =-15778.303 grad(E)=35.234 E(BOND)=3822.994 E(ANGL)=3302.883 | | E(DIHE)=2583.924 E(IMPR)=362.646 E(VDW )=651.072 E(ELEC)=-26585.411 | | E(HARM)=0.000 E(CDIH)=32.824 E(NCS )=0.000 E(NOE )=50.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3682.031 E(kin)=12120.303 temperature=500.264 | | Etotal =-15802.334 grad(E)=35.168 E(BOND)=3812.815 E(ANGL)=3378.778 | | E(DIHE)=2579.214 E(IMPR)=358.284 E(VDW )=719.892 E(ELEC)=-26750.687 | | E(HARM)=0.000 E(CDIH)=25.782 E(NCS )=0.000 E(NOE )=73.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.869 E(kin)=63.953 temperature=2.640 | | Etotal =81.068 grad(E)=0.189 E(BOND)=53.603 E(ANGL)=43.921 | | E(DIHE)=7.193 E(IMPR)=10.857 E(VDW )=96.265 E(ELEC)=75.899 | | E(HARM)=0.000 E(CDIH)=6.762 E(NCS )=0.000 E(NOE )=11.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2823.445 E(kin)=12133.620 temperature=500.813 | | Etotal =-14957.066 grad(E)=35.662 E(BOND)=3917.811 E(ANGL)=3427.069 | | E(DIHE)=2652.809 E(IMPR)=343.612 E(VDW )=907.169 E(ELEC)=-26302.399 | | E(HARM)=0.000 E(CDIH)=25.962 E(NCS )=0.000 E(NOE )=70.901 | | 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 750 steps ----------------------- | E(kin)+E(total)=812.450 E(kin)=69.489 temperature=2.868 | | Etotal =808.102 grad(E)=0.610 E(BOND)=122.563 E(ANGL)=69.494 | | E(DIHE)=142.024 E(IMPR)=26.428 E(VDW )=135.262 E(ELEC)=581.082 | | E(HARM)=0.000 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=11.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3779.012 E(kin)=12197.359 temperature=503.444 | | Etotal =-15976.371 grad(E)=34.820 E(BOND)=3711.783 E(ANGL)=3318.281 | | E(DIHE)=2567.936 E(IMPR)=362.642 E(VDW )=626.343 E(ELEC)=-26649.752 | | E(HARM)=0.000 E(CDIH)=22.395 E(NCS )=0.000 E(NOE )=64.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3720.440 E(kin)=12119.853 temperature=500.245 | | Etotal =-15840.293 grad(E)=35.104 E(BOND)=3803.304 E(ANGL)=3322.788 | | E(DIHE)=2587.247 E(IMPR)=344.780 E(VDW )=636.429 E(ELEC)=-26628.237 | | E(HARM)=0.000 E(CDIH)=26.882 E(NCS )=0.000 E(NOE )=66.514 | | 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)=25.843 E(kin)=54.890 temperature=2.266 | | Etotal =60.025 grad(E)=0.139 E(BOND)=50.212 E(ANGL)=44.044 | | E(DIHE)=11.601 E(IMPR)=12.323 E(VDW )=21.669 E(ELEC)=43.458 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=10.360 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2879.508 E(kin)=12132.760 temperature=500.778 | | Etotal =-15012.267 grad(E)=35.627 E(BOND)=3910.654 E(ANGL)=3420.551 | | E(DIHE)=2648.712 E(IMPR)=343.685 E(VDW )=890.248 E(ELEC)=-26322.764 | | E(HARM)=0.000 E(CDIH)=26.019 E(NCS )=0.000 E(NOE )=70.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=816.092 E(kin)=68.748 temperature=2.838 | | Etotal =811.264 grad(E)=0.607 E(BOND)=122.510 E(ANGL)=72.705 | | E(DIHE)=138.457 E(IMPR)=25.775 E(VDW )=146.549 E(ELEC)=568.236 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=11.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3858.548 E(kin)=12085.199 temperature=498.815 | | Etotal =-15943.748 grad(E)=35.184 E(BOND)=3797.263 E(ANGL)=3336.511 | | E(DIHE)=2606.930 E(IMPR)=329.736 E(VDW )=589.781 E(ELEC)=-26685.051 | | E(HARM)=0.000 E(CDIH)=24.934 E(NCS )=0.000 E(NOE )=56.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3779.149 E(kin)=12121.654 temperature=500.319 | | Etotal =-15900.803 grad(E)=35.131 E(BOND)=3812.166 E(ANGL)=3366.004 | | E(DIHE)=2593.623 E(IMPR)=342.171 E(VDW )=693.860 E(ELEC)=-26789.748 | | E(HARM)=0.000 E(CDIH)=25.503 E(NCS )=0.000 E(NOE )=55.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.523 E(kin)=53.844 temperature=2.222 | | Etotal =65.285 grad(E)=0.180 E(BOND)=46.410 E(ANGL)=49.493 | | E(DIHE)=16.015 E(IMPR)=9.507 E(VDW )=71.450 E(ELEC)=65.874 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=5.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2932.428 E(kin)=12132.107 temperature=500.751 | | Etotal =-15064.534 grad(E)=35.598 E(BOND)=3904.861 E(ANGL)=3417.343 | | E(DIHE)=2645.471 E(IMPR)=343.596 E(VDW )=878.695 E(ELEC)=-26350.233 | | E(HARM)=0.000 E(CDIH)=25.989 E(NCS )=0.000 E(NOE )=69.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=819.573 E(kin)=68.012 temperature=2.807 | | Etotal =814.490 grad(E)=0.602 E(BOND)=121.612 E(ANGL)=72.690 | | E(DIHE)=135.003 E(IMPR)=25.114 E(VDW )=150.495 E(ELEC)=562.340 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=12.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4023.392 E(kin)=12179.713 temperature=502.716 | | Etotal =-16203.106 grad(E)=34.529 E(BOND)=3678.171 E(ANGL)=3343.061 | | E(DIHE)=2584.430 E(IMPR)=357.264 E(VDW )=742.342 E(ELEC)=-26987.697 | | E(HARM)=0.000 E(CDIH)=13.107 E(NCS )=0.000 E(NOE )=66.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3903.435 E(kin)=12134.086 temperature=500.832 | | Etotal =-16037.521 grad(E)=35.031 E(BOND)=3789.596 E(ANGL)=3350.491 | | E(DIHE)=2580.407 E(IMPR)=342.817 E(VDW )=688.276 E(ELEC)=-26874.917 | | E(HARM)=0.000 E(CDIH)=25.615 E(NCS )=0.000 E(NOE )=60.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.412 E(kin)=57.465 temperature=2.372 | | Etotal =99.842 grad(E)=0.221 E(BOND)=57.561 E(ANGL)=34.612 | | E(DIHE)=25.361 E(IMPR)=9.156 E(VDW )=58.848 E(ELEC)=104.715 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=7.356 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2986.372 E(kin)=12132.217 temperature=500.755 | | Etotal =-15118.589 grad(E)=35.567 E(BOND)=3898.457 E(ANGL)=3413.629 | | E(DIHE)=2641.856 E(IMPR)=343.553 E(VDW )=868.117 E(ELEC)=-26379.382 | | E(HARM)=0.000 E(CDIH)=25.968 E(NCS )=0.000 E(NOE )=69.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=827.151 E(kin)=67.471 temperature=2.785 | | Etotal =822.657 grad(E)=0.602 E(BOND)=121.857 E(ANGL)=72.742 | | E(DIHE)=132.178 E(IMPR)=24.502 E(VDW )=153.250 E(ELEC)=560.100 | | E(HARM)=0.000 E(CDIH)=5.921 E(NCS )=0.000 E(NOE )=12.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3980.349 E(kin)=12162.180 temperature=501.992 | | Etotal =-16142.530 grad(E)=35.227 E(BOND)=3787.667 E(ANGL)=3356.590 | | E(DIHE)=2584.450 E(IMPR)=339.040 E(VDW )=786.766 E(ELEC)=-27090.510 | | E(HARM)=0.000 E(CDIH)=24.540 E(NCS )=0.000 E(NOE )=68.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4007.649 E(kin)=12111.769 temperature=499.911 | | Etotal =-16119.418 grad(E)=35.018 E(BOND)=3792.206 E(ANGL)=3357.611 | | E(DIHE)=2581.001 E(IMPR)=345.509 E(VDW )=777.215 E(ELEC)=-27069.854 | | E(HARM)=0.000 E(CDIH)=26.527 E(NCS )=0.000 E(NOE )=70.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.035 E(kin)=65.877 temperature=2.719 | | Etotal =67.999 grad(E)=0.210 E(BOND)=42.643 E(ANGL)=57.913 | | E(DIHE)=11.529 E(IMPR)=7.259 E(VDW )=27.139 E(ELEC)=58.105 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=6.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3040.124 E(kin)=12131.140 temperature=500.711 | | Etotal =-15171.264 grad(E)=35.538 E(BOND)=3892.865 E(ANGL)=3410.681 | | E(DIHE)=2638.653 E(IMPR)=343.656 E(VDW )=863.332 E(ELEC)=-26415.723 | | E(HARM)=0.000 E(CDIH)=25.998 E(NCS )=0.000 E(NOE )=69.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=836.797 E(kin)=67.543 temperature=2.788 | | Etotal =831.465 grad(E)=0.600 E(BOND)=121.351 E(ANGL)=73.116 | | E(DIHE)=129.395 E(IMPR)=23.911 E(VDW )=150.666 E(ELEC)=566.701 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=11.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4183.220 E(kin)=12038.959 temperature=496.906 | | Etotal =-16222.178 grad(E)=34.924 E(BOND)=3704.536 E(ANGL)=3440.675 | | E(DIHE)=2551.808 E(IMPR)=339.974 E(VDW )=685.523 E(ELEC)=-27038.328 | | E(HARM)=0.000 E(CDIH)=24.091 E(NCS )=0.000 E(NOE )=69.542 | | 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)=-4086.226 E(kin)=12135.218 temperature=500.879 | | Etotal =-16221.444 grad(E)=34.940 E(BOND)=3778.088 E(ANGL)=3313.621 | | E(DIHE)=2587.208 E(IMPR)=333.245 E(VDW )=728.747 E(ELEC)=-27056.176 | | E(HARM)=0.000 E(CDIH)=22.394 E(NCS )=0.000 E(NOE )=71.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.105 E(kin)=55.118 temperature=2.275 | | Etotal =79.689 grad(E)=0.144 E(BOND)=50.238 E(ANGL)=59.782 | | E(DIHE)=14.904 E(IMPR)=2.598 E(VDW )=32.901 E(ELEC)=48.057 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=3.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3092.429 E(kin)=12131.344 temperature=500.719 | | Etotal =-15223.773 grad(E)=35.508 E(BOND)=3887.126 E(ANGL)=3405.828 | | E(DIHE)=2636.081 E(IMPR)=343.135 E(VDW )=856.603 E(ELEC)=-26447.746 | | E(HARM)=0.000 E(CDIH)=25.817 E(NCS )=0.000 E(NOE )=69.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=846.997 E(kin)=66.982 temperature=2.765 | | Etotal =842.301 grad(E)=0.600 E(BOND)=121.416 E(ANGL)=75.530 | | E(DIHE)=126.660 E(IMPR)=23.423 E(VDW )=149.932 E(ELEC)=569.817 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=11.519 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 985808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4196.583 E(kin)=11940.720 temperature=492.851 | | Etotal =-16137.303 grad(E)=35.016 E(BOND)=3827.694 E(ANGL)=3408.145 | | E(DIHE)=2551.972 E(IMPR)=328.351 E(VDW )=641.737 E(ELEC)=-26979.897 | | E(HARM)=0.000 E(CDIH)=16.370 E(NCS )=0.000 E(NOE )=68.325 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4208.287 E(kin)=12112.320 temperature=499.934 | | Etotal =-16320.607 grad(E)=34.879 E(BOND)=3770.340 E(ANGL)=3351.640 | | E(DIHE)=2557.256 E(IMPR)=335.141 E(VDW )=696.847 E(ELEC)=-27119.825 | | E(HARM)=0.000 E(CDIH)=22.041 E(NCS )=0.000 E(NOE )=65.952 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.024 E(kin)=66.616 temperature=2.750 | | Etotal =81.447 grad(E)=0.115 E(BOND)=48.624 E(ANGL)=40.790 | | E(DIHE)=6.890 E(IMPR)=7.949 E(VDW )=22.015 E(ELEC)=72.841 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3145.565 E(kin)=12130.438 temperature=500.682 | | Etotal =-15276.003 grad(E)=35.478 E(BOND)=3881.565 E(ANGL)=3403.247 | | E(DIHE)=2632.328 E(IMPR)=342.755 E(VDW )=848.996 E(ELEC)=-26479.749 | | E(HARM)=0.000 E(CDIH)=25.638 E(NCS )=0.000 E(NOE )=69.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=860.151 E(kin)=67.087 temperature=2.769 | | Etotal =854.729 grad(E)=0.602 E(BOND)=121.536 E(ANGL)=75.137 | | E(DIHE)=124.751 E(IMPR)=22.987 E(VDW )=150.299 E(ELEC)=574.428 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=11.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4158.083 E(kin)=12069.253 temperature=498.157 | | Etotal =-16227.335 grad(E)=34.952 E(BOND)=3804.759 E(ANGL)=3266.067 | | E(DIHE)=2556.550 E(IMPR)=333.614 E(VDW )=582.199 E(ELEC)=-26872.178 | | E(HARM)=0.000 E(CDIH)=33.658 E(NCS )=0.000 E(NOE )=67.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4126.236 E(kin)=12113.475 temperature=499.982 | | Etotal =-16239.710 grad(E)=34.892 E(BOND)=3759.901 E(ANGL)=3356.454 | | E(DIHE)=2552.159 E(IMPR)=331.541 E(VDW )=541.814 E(ELEC)=-26877.667 | | E(HARM)=0.000 E(CDIH)=26.348 E(NCS )=0.000 E(NOE )=69.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.880 E(kin)=46.035 temperature=1.900 | | Etotal =49.890 grad(E)=0.161 E(BOND)=51.687 E(ANGL)=38.969 | | E(DIHE)=9.221 E(IMPR)=5.531 E(VDW )=55.426 E(ELEC)=51.608 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=7.786 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-3190.141 E(kin)=12129.667 temperature=500.650 | | Etotal =-15319.808 grad(E)=35.451 E(BOND)=3876.035 E(ANGL)=3401.120 | | E(DIHE)=2628.684 E(IMPR)=342.245 E(VDW )=835.033 E(ELEC)=-26497.837 | | E(HARM)=0.000 E(CDIH)=25.670 E(NCS )=0.000 E(NOE )=69.243 | | 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 1100 steps ----------------------- | E(kin)+E(total)=864.866 E(kin)=66.370 temperature=2.739 | | Etotal =858.932 grad(E)=0.601 E(BOND)=121.915 E(ANGL)=74.518 | | E(DIHE)=123.038 E(IMPR)=22.611 E(VDW )=160.614 E(ELEC)=567.415 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=11.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4209.119 E(kin)=12212.557 temperature=504.071 | | Etotal =-16421.676 grad(E)=34.522 E(BOND)=3787.579 E(ANGL)=3256.775 | | E(DIHE)=2559.193 E(IMPR)=325.925 E(VDW )=579.914 E(ELEC)=-27031.653 | | E(HARM)=0.000 E(CDIH)=30.886 E(NCS )=0.000 E(NOE )=69.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4166.606 E(kin)=12122.716 temperature=500.363 | | Etotal =-16289.322 grad(E)=34.825 E(BOND)=3756.020 E(ANGL)=3317.809 | | E(DIHE)=2559.816 E(IMPR)=335.269 E(VDW )=577.216 E(ELEC)=-26939.865 | | E(HARM)=0.000 E(CDIH)=28.202 E(NCS )=0.000 E(NOE )=76.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.140 E(kin)=62.171 temperature=2.566 | | Etotal =72.359 grad(E)=0.210 E(BOND)=47.837 E(ANGL)=44.979 | | E(DIHE)=9.158 E(IMPR)=6.491 E(VDW )=20.360 E(ELEC)=56.339 | | E(HARM)=0.000 E(CDIH)=6.064 E(NCS )=0.000 E(NOE )=8.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3232.596 E(kin)=12129.365 temperature=500.638 | | Etotal =-15361.961 grad(E)=35.424 E(BOND)=3870.817 E(ANGL)=3397.498 | | E(DIHE)=2625.689 E(IMPR)=341.942 E(VDW )=823.823 E(ELEC)=-26517.055 | | E(HARM)=0.000 E(CDIH)=25.780 E(NCS )=0.000 E(NOE )=69.545 | | 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 1150 steps ----------------------- | E(kin)+E(total)=869.019 E(kin)=66.208 temperature=2.733 | | Etotal =863.137 grad(E)=0.603 E(BOND)=122.129 E(ANGL)=75.420 | | E(DIHE)=121.165 E(IMPR)=22.201 E(VDW )=165.703 E(ELEC)=562.339 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=11.174 | | 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 997641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4233.609 E(kin)=12146.308 temperature=501.337 | | Etotal =-16379.917 grad(E)=34.382 E(BOND)=3747.019 E(ANGL)=3249.574 | | E(DIHE)=2569.411 E(IMPR)=337.731 E(VDW )=617.641 E(ELEC)=-27017.230 | | E(HARM)=0.000 E(CDIH)=26.509 E(NCS )=0.000 E(NOE )=89.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4235.033 E(kin)=12114.458 temperature=500.022 | | Etotal =-16349.492 grad(E)=34.712 E(BOND)=3748.610 E(ANGL)=3316.715 | | E(DIHE)=2560.859 E(IMPR)=324.259 E(VDW )=570.437 E(ELEC)=-26973.818 | | E(HARM)=0.000 E(CDIH)=25.621 E(NCS )=0.000 E(NOE )=77.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.513 E(kin)=58.142 temperature=2.400 | | Etotal =58.944 grad(E)=0.261 E(BOND)=52.665 E(ANGL)=50.807 | | E(DIHE)=7.890 E(IMPR)=6.983 E(VDW )=29.312 E(ELEC)=60.187 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3274.364 E(kin)=12128.744 temperature=500.612 | | Etotal =-15403.108 grad(E)=35.394 E(BOND)=3865.725 E(ANGL)=3394.132 | | E(DIHE)=2622.988 E(IMPR)=341.205 E(VDW )=813.266 E(ELEC)=-26536.087 | | E(HARM)=0.000 E(CDIH)=25.773 E(NCS )=0.000 E(NOE )=69.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=873.994 E(kin)=65.959 temperature=2.722 | | Etotal =867.784 grad(E)=0.610 E(BOND)=122.499 E(ANGL)=76.284 | | E(DIHE)=119.330 E(IMPR)=22.065 E(VDW )=170.038 E(ELEC)=558.150 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=11.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4275.933 E(kin)=12167.461 temperature=502.210 | | Etotal =-16443.393 grad(E)=34.290 E(BOND)=3682.910 E(ANGL)=3306.531 | | E(DIHE)=2559.181 E(IMPR)=345.112 E(VDW )=513.667 E(ELEC)=-26943.549 | | E(HARM)=0.000 E(CDIH)=26.815 E(NCS )=0.000 E(NOE )=65.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4274.646 E(kin)=12121.305 temperature=500.305 | | Etotal =-16395.950 grad(E)=34.616 E(BOND)=3728.435 E(ANGL)=3313.780 | | E(DIHE)=2567.545 E(IMPR)=342.177 E(VDW )=598.200 E(ELEC)=-27042.157 | | E(HARM)=0.000 E(CDIH)=22.778 E(NCS )=0.000 E(NOE )=73.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.713 E(kin)=49.106 temperature=2.027 | | Etotal =54.305 grad(E)=0.215 E(BOND)=42.926 E(ANGL)=40.166 | | E(DIHE)=14.751 E(IMPR)=9.479 E(VDW )=67.619 E(ELEC)=80.321 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=8.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3314.375 E(kin)=12128.446 temperature=500.600 | | Etotal =-15442.822 grad(E)=35.363 E(BOND)=3860.233 E(ANGL)=3390.918 | | E(DIHE)=2620.770 E(IMPR)=341.244 E(VDW )=804.663 E(ELEC)=-26556.330 | | E(HARM)=0.000 E(CDIH)=25.653 E(NCS )=0.000 E(NOE )=70.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=878.507 E(kin)=65.384 temperature=2.699 | | Etotal =872.295 grad(E)=0.618 E(BOND)=123.301 E(ANGL)=76.804 | | E(DIHE)=117.460 E(IMPR)=21.703 E(VDW )=172.382 E(ELEC)=556.024 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=11.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4314.712 E(kin)=12100.932 temperature=499.464 | | Etotal =-16415.643 grad(E)=34.548 E(BOND)=3727.841 E(ANGL)=3360.794 | | E(DIHE)=2582.103 E(IMPR)=339.624 E(VDW )=594.848 E(ELEC)=-27093.981 | | E(HARM)=0.000 E(CDIH)=22.940 E(NCS )=0.000 E(NOE )=50.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4291.851 E(kin)=12117.395 temperature=500.144 | | Etotal =-16409.245 grad(E)=34.593 E(BOND)=3719.359 E(ANGL)=3336.123 | | E(DIHE)=2567.174 E(IMPR)=340.998 E(VDW )=538.276 E(ELEC)=-26994.587 | | E(HARM)=0.000 E(CDIH)=22.020 E(NCS )=0.000 E(NOE )=61.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.157 E(kin)=44.675 temperature=1.844 | | Etotal =49.370 grad(E)=0.179 E(BOND)=48.013 E(ANGL)=37.883 | | E(DIHE)=8.690 E(IMPR)=6.664 E(VDW )=30.313 E(ELEC)=49.999 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=7.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3351.971 E(kin)=12128.021 temperature=500.582 | | Etotal =-15479.992 grad(E)=35.334 E(BOND)=3854.815 E(ANGL)=3388.810 | | E(DIHE)=2618.709 E(IMPR)=341.234 E(VDW )=794.417 E(ELEC)=-26573.186 | | E(HARM)=0.000 E(CDIH)=25.514 E(NCS )=0.000 E(NOE )=69.694 | | 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 1300 steps ----------------------- | E(kin)+E(total)=881.729 E(kin)=64.745 temperature=2.672 | | Etotal =875.367 grad(E)=0.625 E(BOND)=124.262 E(ANGL)=76.409 | | E(DIHE)=115.652 E(IMPR)=21.321 E(VDW )=176.726 E(ELEC)=551.789 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=11.043 | | 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 1007523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4406.846 E(kin)=12191.701 temperature=503.211 | | Etotal =-16598.546 grad(E)=34.121 E(BOND)=3722.316 E(ANGL)=3242.837 | | E(DIHE)=2603.223 E(IMPR)=342.565 E(VDW )=710.201 E(ELEC)=-27314.928 | | E(HARM)=0.000 E(CDIH)=18.487 E(NCS )=0.000 E(NOE )=76.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4314.997 E(kin)=12126.347 temperature=500.513 | | Etotal =-16441.344 grad(E)=34.585 E(BOND)=3711.570 E(ANGL)=3356.266 | | E(DIHE)=2577.131 E(IMPR)=349.296 E(VDW )=653.258 E(ELEC)=-27174.116 | | E(HARM)=0.000 E(CDIH)=23.420 E(NCS )=0.000 E(NOE )=61.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.922 E(kin)=52.529 temperature=2.168 | | Etotal =76.598 grad(E)=0.169 E(BOND)=45.095 E(ANGL)=36.417 | | E(DIHE)=13.515 E(IMPR)=8.607 E(VDW )=39.191 E(ELEC)=90.110 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=5.786 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3387.638 E(kin)=12127.959 temperature=500.580 | | Etotal =-15515.598 grad(E)=35.306 E(BOND)=3849.509 E(ANGL)=3387.605 | | E(DIHE)=2617.169 E(IMPR)=341.533 E(VDW )=789.189 E(ELEC)=-26595.443 | | E(HARM)=0.000 E(CDIH)=25.436 E(NCS )=0.000 E(NOE )=69.403 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=884.207 E(kin)=64.335 temperature=2.655 | | Etotal =878.103 grad(E)=0.630 E(BOND)=125.205 E(ANGL)=75.558 | | E(DIHE)=113.791 E(IMPR)=21.043 E(VDW )=175.622 E(ELEC)=553.511 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=10.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4377.472 E(kin)=12077.736 temperature=498.507 | | Etotal =-16455.207 grad(E)=34.578 E(BOND)=3718.250 E(ANGL)=3332.129 | | E(DIHE)=2594.425 E(IMPR)=339.880 E(VDW )=709.974 E(ELEC)=-27251.138 | | E(HARM)=0.000 E(CDIH)=31.420 E(NCS )=0.000 E(NOE )=69.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4446.659 E(kin)=12108.593 temperature=499.780 | | Etotal =-16555.252 grad(E)=34.524 E(BOND)=3704.195 E(ANGL)=3302.049 | | E(DIHE)=2569.305 E(IMPR)=326.506 E(VDW )=712.734 E(ELEC)=-27259.498 | | E(HARM)=0.000 E(CDIH)=22.679 E(NCS )=0.000 E(NOE )=66.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.551 E(kin)=61.227 temperature=2.527 | | Etotal =73.172 grad(E)=0.243 E(BOND)=49.561 E(ANGL)=36.564 | | E(DIHE)=13.278 E(IMPR)=8.572 E(VDW )=13.137 E(ELEC)=34.203 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=6.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3425.460 E(kin)=12127.268 temperature=500.551 | | Etotal =-15552.728 grad(E)=35.278 E(BOND)=3844.320 E(ANGL)=3384.550 | | E(DIHE)=2615.460 E(IMPR)=340.996 E(VDW )=786.459 E(ELEC)=-26619.159 | | E(HARM)=0.000 E(CDIH)=25.338 E(NCS )=0.000 E(NOE )=69.309 | | 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 1400 steps ----------------------- | E(kin)+E(total)=890.264 E(kin)=64.327 temperature=2.655 | | Etotal =883.710 grad(E)=0.637 E(BOND)=126.219 E(ANGL)=76.190 | | E(DIHE)=112.121 E(IMPR)=20.914 E(VDW )=173.058 E(ELEC)=557.369 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=10.871 | | 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 1011060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4316.621 E(kin)=12177.083 temperature=502.607 | | Etotal =-16493.703 grad(E)=34.448 E(BOND)=3735.474 E(ANGL)=3283.141 | | E(DIHE)=2525.305 E(IMPR)=334.546 E(VDW )=649.426 E(ELEC)=-27102.117 | | E(HARM)=0.000 E(CDIH)=17.772 E(NCS )=0.000 E(NOE )=62.750 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4365.926 E(kin)=12109.474 temperature=499.817 | | Etotal =-16475.399 grad(E)=34.592 E(BOND)=3724.298 E(ANGL)=3366.115 | | E(DIHE)=2568.502 E(IMPR)=340.748 E(VDW )=622.883 E(ELEC)=-27190.038 | | E(HARM)=0.000 E(CDIH)=24.112 E(NCS )=0.000 E(NOE )=67.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.853 E(kin)=55.779 temperature=2.302 | | Etotal =65.794 grad(E)=0.135 E(BOND)=47.628 E(ANGL)=50.199 | | E(DIHE)=22.332 E(IMPR)=7.683 E(VDW )=35.947 E(ELEC)=45.976 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=12.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3457.890 E(kin)=12126.654 temperature=500.526 | | Etotal =-15584.544 grad(E)=35.254 E(BOND)=3840.181 E(ANGL)=3383.914 | | E(DIHE)=2613.840 E(IMPR)=340.988 E(VDW )=780.818 E(ELEC)=-26638.844 | | E(HARM)=0.000 E(CDIH)=25.295 E(NCS )=0.000 E(NOE )=69.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=891.485 E(kin)=64.134 temperature=2.647 | | Etotal =884.594 grad(E)=0.639 E(BOND)=126.253 E(ANGL)=75.518 | | E(DIHE)=110.581 E(IMPR)=20.600 E(VDW )=172.776 E(ELEC)=557.559 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=10.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4359.738 E(kin)=12155.087 temperature=501.699 | | Etotal =-16514.825 grad(E)=34.304 E(BOND)=3668.728 E(ANGL)=3350.780 | | E(DIHE)=2549.338 E(IMPR)=306.131 E(VDW )=611.745 E(ELEC)=-27090.086 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=68.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4346.411 E(kin)=12117.654 temperature=500.154 | | Etotal =-16464.065 grad(E)=34.590 E(BOND)=3721.759 E(ANGL)=3372.394 | | E(DIHE)=2529.938 E(IMPR)=325.146 E(VDW )=646.658 E(ELEC)=-27146.911 | | E(HARM)=0.000 E(CDIH)=24.992 E(NCS )=0.000 E(NOE )=61.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.538 E(kin)=49.452 temperature=2.041 | | Etotal =50.382 grad(E)=0.158 E(BOND)=45.168 E(ANGL)=38.165 | | E(DIHE)=12.482 E(IMPR)=5.691 E(VDW )=25.289 E(ELEC)=36.501 | | E(HARM)=0.000 E(CDIH)=4.565 E(NCS )=0.000 E(NOE )=8.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3487.508 E(kin)=12126.354 temperature=500.513 | | Etotal =-15613.862 grad(E)=35.232 E(BOND)=3836.234 E(ANGL)=3383.530 | | E(DIHE)=2611.044 E(IMPR)=340.460 E(VDW )=776.346 E(ELEC)=-26655.780 | | E(HARM)=0.000 E(CDIH)=25.285 E(NCS )=0.000 E(NOE )=69.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=890.904 E(kin)=63.719 temperature=2.630 | | Etotal =883.987 grad(E)=0.640 E(BOND)=126.208 E(ANGL)=74.603 | | E(DIHE)=109.785 E(IMPR)=20.479 E(VDW )=171.633 E(ELEC)=555.762 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=10.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4406.958 E(kin)=12049.929 temperature=497.359 | | Etotal =-16456.887 grad(E)=34.656 E(BOND)=3741.466 E(ANGL)=3380.526 | | E(DIHE)=2551.760 E(IMPR)=332.803 E(VDW )=611.488 E(ELEC)=-27169.071 | | E(HARM)=0.000 E(CDIH)=33.881 E(NCS )=0.000 E(NOE )=60.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4381.053 E(kin)=12118.927 temperature=500.207 | | Etotal =-16499.980 grad(E)=34.528 E(BOND)=3718.249 E(ANGL)=3344.080 | | E(DIHE)=2551.561 E(IMPR)=317.185 E(VDW )=651.427 E(ELEC)=-27170.358 | | E(HARM)=0.000 E(CDIH)=24.856 E(NCS )=0.000 E(NOE )=63.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.464 E(kin)=53.615 temperature=2.213 | | Etotal =55.461 grad(E)=0.164 E(BOND)=41.150 E(ANGL)=53.145 | | E(DIHE)=4.211 E(IMPR)=8.262 E(VDW )=37.233 E(ELEC)=41.109 | | E(HARM)=0.000 E(CDIH)=5.088 E(NCS )=0.000 E(NOE )=6.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3516.332 E(kin)=12126.115 temperature=500.503 | | Etotal =-15642.446 grad(E)=35.210 E(BOND)=3832.428 E(ANGL)=3382.257 | | E(DIHE)=2609.125 E(IMPR)=339.709 E(VDW )=772.316 E(ELEC)=-26672.379 | | E(HARM)=0.000 E(CDIH)=25.271 E(NCS )=0.000 E(NOE )=68.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=890.535 E(kin)=63.432 temperature=2.618 | | Etotal =883.650 grad(E)=0.643 E(BOND)=126.110 E(ANGL)=74.336 | | E(DIHE)=108.512 E(IMPR)=20.615 E(VDW )=170.410 E(ELEC)=554.282 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=10.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4344.776 E(kin)=12131.422 temperature=500.723 | | Etotal =-16476.198 grad(E)=34.760 E(BOND)=3758.446 E(ANGL)=3354.482 | | E(DIHE)=2518.128 E(IMPR)=318.581 E(VDW )=555.895 E(ELEC)=-27058.966 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=63.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4324.538 E(kin)=12108.067 temperature=499.759 | | Etotal =-16432.605 grad(E)=34.618 E(BOND)=3728.870 E(ANGL)=3332.167 | | E(DIHE)=2539.319 E(IMPR)=336.406 E(VDW )=531.838 E(ELEC)=-26990.743 | | E(HARM)=0.000 E(CDIH)=22.394 E(NCS )=0.000 E(NOE )=67.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.315 E(kin)=77.041 temperature=3.180 | | Etotal =90.677 grad(E)=0.243 E(BOND)=54.190 E(ANGL)=46.582 | | E(DIHE)=11.401 E(IMPR)=9.743 E(VDW )=46.341 E(ELEC)=79.472 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=5.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3541.588 E(kin)=12125.551 temperature=500.480 | | Etotal =-15667.139 grad(E)=35.191 E(BOND)=3829.191 E(ANGL)=3380.692 | | E(DIHE)=2606.943 E(IMPR)=339.606 E(VDW )=764.802 E(ELEC)=-26682.328 | | E(HARM)=0.000 E(CDIH)=25.182 E(NCS )=0.000 E(NOE )=68.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=887.787 E(kin)=63.978 temperature=2.641 | | Etotal =880.678 grad(E)=0.642 E(BOND)=125.790 E(ANGL)=74.141 | | E(DIHE)=107.510 E(IMPR)=20.371 E(VDW )=173.060 E(ELEC)=548.537 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=10.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4283.056 E(kin)=12062.819 temperature=497.891 | | Etotal =-16345.875 grad(E)=34.911 E(BOND)=3764.419 E(ANGL)=3436.791 | | E(DIHE)=2547.654 E(IMPR)=325.770 E(VDW )=552.439 E(ELEC)=-27066.677 | | E(HARM)=0.000 E(CDIH)=19.929 E(NCS )=0.000 E(NOE )=73.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4341.586 E(kin)=12105.767 temperature=499.664 | | Etotal =-16447.353 grad(E)=34.637 E(BOND)=3737.422 E(ANGL)=3326.602 | | E(DIHE)=2554.849 E(IMPR)=320.975 E(VDW )=553.572 E(ELEC)=-27032.675 | | E(HARM)=0.000 E(CDIH)=24.872 E(NCS )=0.000 E(NOE )=67.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.678 E(kin)=52.221 temperature=2.155 | | Etotal =61.211 grad(E)=0.210 E(BOND)=45.688 E(ANGL)=46.785 | | E(DIHE)=12.743 E(IMPR)=7.125 E(VDW )=42.340 E(ELEC)=52.868 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=8.133 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-3565.830 E(kin)=12124.951 temperature=500.455 | | Etotal =-15690.781 grad(E)=35.174 E(BOND)=3826.411 E(ANGL)=3379.053 | | E(DIHE)=2605.365 E(IMPR)=339.041 E(VDW )=758.401 E(ELEC)=-26692.945 | | E(HARM)=0.000 E(CDIH)=25.172 E(NCS )=0.000 E(NOE )=68.721 | | 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 1650 steps ----------------------- | E(kin)+E(total)=884.937 E(kin)=63.744 temperature=2.631 | | Etotal =877.549 grad(E)=0.641 E(BOND)=125.118 E(ANGL)=74.045 | | E(DIHE)=106.268 E(IMPR)=20.351 E(VDW )=174.378 E(ELEC)=543.568 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=10.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1010924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4182.236 E(kin)=12072.214 temperature=498.279 | | Etotal =-16254.449 grad(E)=34.902 E(BOND)=3786.601 E(ANGL)=3348.401 | | E(DIHE)=2556.167 E(IMPR)=340.585 E(VDW )=628.388 E(ELEC)=-27028.253 | | E(HARM)=0.000 E(CDIH)=17.258 E(NCS )=0.000 E(NOE )=96.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4267.560 E(kin)=12100.966 temperature=499.465 | | Etotal =-16368.526 grad(E)=34.679 E(BOND)=3736.399 E(ANGL)=3350.627 | | E(DIHE)=2561.125 E(IMPR)=320.121 E(VDW )=561.965 E(ELEC)=-27003.793 | | E(HARM)=0.000 E(CDIH)=26.697 E(NCS )=0.000 E(NOE )=78.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.590 E(kin)=52.019 temperature=2.147 | | Etotal =70.593 grad(E)=0.167 E(BOND)=48.325 E(ANGL)=39.362 | | E(DIHE)=11.313 E(IMPR)=10.117 E(VDW )=33.219 E(ELEC)=35.570 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=15.381 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3586.470 E(kin)=12124.246 temperature=500.426 | | Etotal =-15710.715 grad(E)=35.160 E(BOND)=3823.763 E(ANGL)=3378.217 | | E(DIHE)=2604.064 E(IMPR)=338.485 E(VDW )=752.623 E(ELEC)=-26702.087 | | E(HARM)=0.000 E(CDIH)=25.217 E(NCS )=0.000 E(NOE )=69.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=879.881 E(kin)=63.560 temperature=2.623 | | Etotal =872.182 grad(E)=0.637 E(BOND)=124.475 E(ANGL)=73.417 | | E(DIHE)=104.978 E(IMPR)=20.376 E(VDW )=175.064 E(ELEC)=538.119 | | E(HARM)=0.000 E(CDIH)=5.840 E(NCS )=0.000 E(NOE )=10.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4222.863 E(kin)=12032.876 temperature=496.655 | | Etotal =-16255.739 grad(E)=35.068 E(BOND)=3727.529 E(ANGL)=3389.918 | | E(DIHE)=2505.644 E(IMPR)=332.288 E(VDW )=472.785 E(ELEC)=-26770.760 | | E(HARM)=0.000 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=69.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4203.475 E(kin)=12118.846 temperature=500.203 | | Etotal =-16322.321 grad(E)=34.763 E(BOND)=3753.688 E(ANGL)=3322.325 | | E(DIHE)=2545.914 E(IMPR)=333.095 E(VDW )=562.776 E(ELEC)=-26938.541 | | E(HARM)=0.000 E(CDIH)=24.474 E(NCS )=0.000 E(NOE )=73.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.744 E(kin)=74.443 temperature=3.073 | | Etotal =101.960 grad(E)=0.237 E(BOND)=58.964 E(ANGL)=34.969 | | E(DIHE)=16.623 E(IMPR)=5.588 E(VDW )=67.450 E(ELEC)=77.465 | | E(HARM)=0.000 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=7.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3604.098 E(kin)=12124.091 temperature=500.420 | | Etotal =-15728.190 grad(E)=35.148 E(BOND)=3821.761 E(ANGL)=3376.620 | | E(DIHE)=2602.402 E(IMPR)=338.331 E(VDW )=747.199 E(ELEC)=-26708.843 | | E(HARM)=0.000 E(CDIH)=25.196 E(NCS )=0.000 E(NOE )=69.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=873.388 E(kin)=63.903 temperature=2.638 | | Etotal =865.821 grad(E)=0.633 E(BOND)=123.640 E(ANGL)=73.196 | | E(DIHE)=103.958 E(IMPR)=20.125 E(VDW )=175.790 E(ELEC)=531.998 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=10.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4105.505 E(kin)=12094.034 temperature=499.179 | | Etotal =-16199.538 grad(E)=34.858 E(BOND)=3744.982 E(ANGL)=3361.806 | | E(DIHE)=2545.070 E(IMPR)=329.512 E(VDW )=490.792 E(ELEC)=-26786.378 | | E(HARM)=0.000 E(CDIH)=28.832 E(NCS )=0.000 E(NOE )=85.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4207.894 E(kin)=12099.592 temperature=499.409 | | Etotal =-16307.485 grad(E)=34.732 E(BOND)=3747.353 E(ANGL)=3324.457 | | E(DIHE)=2526.122 E(IMPR)=321.302 E(VDW )=512.789 E(ELEC)=-26837.220 | | E(HARM)=0.000 E(CDIH)=25.068 E(NCS )=0.000 E(NOE )=72.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.098 E(kin)=48.301 temperature=1.994 | | Etotal =73.253 grad(E)=0.202 E(BOND)=44.958 E(ANGL)=44.347 | | E(DIHE)=14.015 E(IMPR)=7.482 E(VDW )=38.670 E(ELEC)=54.527 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=11.653 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-3620.870 E(kin)=12123.411 temperature=500.392 | | Etotal =-15744.281 grad(E)=35.137 E(BOND)=3819.694 E(ANGL)=3375.171 | | E(DIHE)=2600.283 E(IMPR)=337.858 E(VDW )=740.687 E(ELEC)=-26712.409 | | E(HARM)=0.000 E(CDIH)=25.192 E(NCS )=0.000 E(NOE )=69.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=866.901 E(kin)=63.648 temperature=2.627 | | Etotal =859.090 grad(E)=0.629 E(BOND)=122.751 E(ANGL)=73.054 | | E(DIHE)=103.294 E(IMPR)=20.079 E(VDW )=177.677 E(ELEC)=525.060 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=10.939 | | 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 1005007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4167.757 E(kin)=12021.246 temperature=496.175 | | Etotal =-16189.002 grad(E)=35.069 E(BOND)=3787.509 E(ANGL)=3390.704 | | E(DIHE)=2488.837 E(IMPR)=345.363 E(VDW )=521.840 E(ELEC)=-26793.501 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=54.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4157.230 E(kin)=12121.362 temperature=500.307 | | Etotal =-16278.592 grad(E)=34.736 E(BOND)=3749.304 E(ANGL)=3359.234 | | E(DIHE)=2540.102 E(IMPR)=331.823 E(VDW )=489.237 E(ELEC)=-26839.264 | | E(HARM)=0.000 E(CDIH)=22.510 E(NCS )=0.000 E(NOE )=68.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.167 E(kin)=43.588 temperature=1.799 | | Etotal =47.124 grad(E)=0.140 E(BOND)=43.330 E(ANGL)=38.756 | | E(DIHE)=23.884 E(IMPR)=5.937 E(VDW )=22.968 E(ELEC)=59.713 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3635.367 E(kin)=12123.355 temperature=500.390 | | Etotal =-15758.722 grad(E)=35.126 E(BOND)=3817.792 E(ANGL)=3374.740 | | E(DIHE)=2598.657 E(IMPR)=337.694 E(VDW )=733.892 E(ELEC)=-26715.838 | | E(HARM)=0.000 E(CDIH)=25.120 E(NCS )=0.000 E(NOE )=69.221 | | 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 1850 steps ----------------------- | E(kin)+E(total)=859.534 E(kin)=63.191 temperature=2.608 | | Etotal =851.854 grad(E)=0.624 E(BOND)=121.827 E(ANGL)=72.388 | | E(DIHE)=102.430 E(IMPR)=19.854 E(VDW )=179.980 E(ELEC)=518.417 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=10.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4107.333 E(kin)=12169.985 temperature=502.314 | | Etotal =-16277.318 grad(E)=34.440 E(BOND)=3683.136 E(ANGL)=3389.806 | | E(DIHE)=2507.875 E(IMPR)=333.688 E(VDW )=452.154 E(ELEC)=-26729.275 | | E(HARM)=0.000 E(CDIH)=27.128 E(NCS )=0.000 E(NOE )=58.170 | | 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)=-4088.487 E(kin)=12107.016 temperature=499.715 | | Etotal =-16195.503 grad(E)=34.851 E(BOND)=3765.825 E(ANGL)=3312.506 | | E(DIHE)=2505.998 E(IMPR)=334.558 E(VDW )=517.176 E(ELEC)=-26721.587 | | E(HARM)=0.000 E(CDIH)=25.561 E(NCS )=0.000 E(NOE )=64.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.222 E(kin)=53.303 temperature=2.200 | | Etotal =60.701 grad(E)=0.222 E(BOND)=48.620 E(ANGL)=42.091 | | E(DIHE)=12.507 E(IMPR)=6.793 E(VDW )=20.941 E(ELEC)=45.773 | | E(HARM)=0.000 E(CDIH)=4.022 E(NCS )=0.000 E(NOE )=6.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3647.291 E(kin)=12122.925 temperature=500.372 | | Etotal =-15770.216 grad(E)=35.119 E(BOND)=3816.424 E(ANGL)=3373.102 | | E(DIHE)=2596.218 E(IMPR)=337.612 E(VDW )=728.189 E(ELEC)=-26715.989 | | E(HARM)=0.000 E(CDIH)=25.131 E(NCS )=0.000 E(NOE )=69.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=851.272 E(kin)=63.005 temperature=2.601 | | Etotal =843.531 grad(E)=0.618 E(BOND)=120.758 E(ANGL)=72.443 | | E(DIHE)=102.176 E(IMPR)=19.628 E(VDW )=180.984 E(ELEC)=511.605 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=10.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4034.239 E(kin)=12170.876 temperature=502.351 | | Etotal =-16205.115 grad(E)=34.678 E(BOND)=3783.969 E(ANGL)=3249.265 | | E(DIHE)=2543.410 E(IMPR)=326.014 E(VDW )=447.234 E(ELEC)=-26654.021 | | E(HARM)=0.000 E(CDIH)=23.440 E(NCS )=0.000 E(NOE )=75.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4104.637 E(kin)=12106.383 temperature=499.689 | | Etotal =-16211.020 grad(E)=34.843 E(BOND)=3756.014 E(ANGL)=3302.355 | | E(DIHE)=2530.995 E(IMPR)=319.173 E(VDW )=451.832 E(ELEC)=-26665.157 | | E(HARM)=0.000 E(CDIH)=27.466 E(NCS )=0.000 E(NOE )=66.302 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.088 E(kin)=65.748 temperature=2.714 | | Etotal =88.981 grad(E)=0.178 E(BOND)=54.703 E(ANGL)=42.682 | | E(DIHE)=19.961 E(IMPR)=7.719 E(VDW )=15.745 E(ELEC)=38.009 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=7.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3659.018 E(kin)=12122.501 temperature=500.354 | | Etotal =-15781.519 grad(E)=35.112 E(BOND)=3814.875 E(ANGL)=3371.288 | | E(DIHE)=2594.546 E(IMPR)=337.139 E(VDW )=721.102 E(ELEC)=-26714.685 | | E(HARM)=0.000 E(CDIH)=25.191 E(NCS )=0.000 E(NOE )=69.024 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=843.452 E(kin)=63.131 temperature=2.606 | | Etotal =835.678 grad(E)=0.612 E(BOND)=119.902 E(ANGL)=72.699 | | E(DIHE)=101.434 E(IMPR)=19.632 E(VDW )=183.929 E(ELEC)=505.104 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=10.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 999802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3945.315 E(kin)=12161.996 temperature=501.984 | | Etotal =-16107.311 grad(E)=34.635 E(BOND)=3789.457 E(ANGL)=3378.447 | | E(DIHE)=2532.549 E(IMPR)=318.483 E(VDW )=458.647 E(ELEC)=-26683.229 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=79.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3960.389 E(kin)=12101.602 temperature=499.492 | | Etotal =-16061.991 grad(E)=34.906 E(BOND)=3778.084 E(ANGL)=3363.475 | | E(DIHE)=2557.129 E(IMPR)=332.125 E(VDW )=432.651 E(ELEC)=-26618.673 | | E(HARM)=0.000 E(CDIH)=22.478 E(NCS )=0.000 E(NOE )=70.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.783 E(kin)=61.794 temperature=2.551 | | Etotal =59.694 grad(E)=0.253 E(BOND)=58.757 E(ANGL)=51.324 | | E(DIHE)=9.507 E(IMPR)=6.277 E(VDW )=48.304 E(ELEC)=44.656 | | E(HARM)=0.000 E(CDIH)=4.960 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3666.552 E(kin)=12121.979 temperature=500.333 | | Etotal =-15788.531 grad(E)=35.107 E(BOND)=3813.955 E(ANGL)=3371.093 | | E(DIHE)=2593.611 E(IMPR)=337.014 E(VDW )=713.891 E(ELEC)=-26712.285 | | E(HARM)=0.000 E(CDIH)=25.123 E(NCS )=0.000 E(NOE )=69.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=834.183 E(kin)=63.182 temperature=2.608 | | Etotal =826.381 grad(E)=0.607 E(BOND)=118.897 E(ANGL)=72.252 | | E(DIHE)=100.339 E(IMPR)=19.426 E(VDW )=187.271 E(ELEC)=499.025 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=10.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8128 SELRPN: 0 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.02533 -0.02213 0.06047 ang. mom. [amu A/ps] : 180745.30726-142028.97782 428838.44750 kin. ener. [Kcal/mol] : 2.32560 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 21000 exclusions, 7197 interactions(1-4) and 13803 GB exclusions NBONDS: found 999040 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)=-2031.993 E(kin)=12233.151 temperature=504.921 | | Etotal =-14265.144 grad(E)=34.123 E(BOND)=3717.298 E(ANGL)=3477.014 | | E(DIHE)=4220.914 E(IMPR)=445.877 E(VDW )=458.647 E(ELEC)=-26683.229 | | E(HARM)=0.000 E(CDIH)=18.397 E(NCS )=0.000 E(NOE )=79.939 | | 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 999272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2435.932 E(kin)=12127.411 temperature=500.557 | | Etotal =-14563.343 grad(E)=34.462 E(BOND)=3802.420 E(ANGL)=3289.691 | | E(DIHE)=3990.909 E(IMPR)=392.341 E(VDW )=533.933 E(ELEC)=-26691.038 | | E(HARM)=0.000 E(CDIH)=30.836 E(NCS )=0.000 E(NOE )=87.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2244.877 E(kin)=12162.784 temperature=502.017 | | Etotal =-14407.660 grad(E)=35.214 E(BOND)=3840.543 E(ANGL)=3440.958 | | E(DIHE)=4038.474 E(IMPR)=419.595 E(VDW )=396.569 E(ELEC)=-26647.056 | | E(HARM)=0.000 E(CDIH)=26.374 E(NCS )=0.000 E(NOE )=76.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.700 E(kin)=102.647 temperature=4.237 | | Etotal =183.807 grad(E)=0.554 E(BOND)=62.562 E(ANGL)=98.340 | | E(DIHE)=57.469 E(IMPR)=10.543 E(VDW )=74.046 E(ELEC)=65.812 | | E(HARM)=0.000 E(CDIH)=6.188 E(NCS )=0.000 E(NOE )=9.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2400.037 E(kin)=12193.021 temperature=503.265 | | Etotal =-14593.058 grad(E)=34.635 E(BOND)=3741.972 E(ANGL)=3378.815 | | E(DIHE)=3963.742 E(IMPR)=377.804 E(VDW )=442.041 E(ELEC)=-26604.072 | | E(HARM)=0.000 E(CDIH)=29.456 E(NCS )=0.000 E(NOE )=77.184 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.127 E(kin)=12112.977 temperature=499.961 | | Etotal =-14498.103 grad(E)=35.122 E(BOND)=3826.671 E(ANGL)=3375.269 | | E(DIHE)=3972.853 E(IMPR)=390.020 E(VDW )=514.023 E(ELEC)=-26686.978 | | E(HARM)=0.000 E(CDIH)=29.639 E(NCS )=0.000 E(NOE )=80.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.191 E(kin)=77.674 temperature=3.206 | | Etotal =86.430 grad(E)=0.452 E(BOND)=47.487 E(ANGL)=66.902 | | E(DIHE)=14.281 E(IMPR)=7.777 E(VDW )=34.372 E(ELEC)=56.868 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=6.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2315.002 E(kin)=12137.880 temperature=500.989 | | Etotal =-14452.882 grad(E)=35.168 E(BOND)=3833.607 E(ANGL)=3408.114 | | E(DIHE)=4005.663 E(IMPR)=404.808 E(VDW )=455.296 E(ELEC)=-26667.017 | | E(HARM)=0.000 E(CDIH)=28.007 E(NCS )=0.000 E(NOE )=78.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.798 E(kin)=94.366 temperature=3.895 | | Etotal =150.574 grad(E)=0.508 E(BOND)=55.970 E(ANGL)=90.289 | | E(DIHE)=53.196 E(IMPR)=17.450 E(VDW )=82.347 E(ELEC)=64.661 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=8.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1003450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2443.868 E(kin)=12070.080 temperature=498.191 | | Etotal =-14513.948 grad(E)=35.092 E(BOND)=3788.357 E(ANGL)=3405.994 | | E(DIHE)=3994.242 E(IMPR)=391.738 E(VDW )=672.271 E(ELEC)=-26863.237 | | E(HARM)=0.000 E(CDIH)=24.626 E(NCS )=0.000 E(NOE )=72.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.111 E(kin)=12117.680 temperature=500.155 | | Etotal =-14534.791 grad(E)=35.123 E(BOND)=3830.387 E(ANGL)=3377.187 | | E(DIHE)=3959.629 E(IMPR)=390.005 E(VDW )=548.610 E(ELEC)=-26730.673 | | E(HARM)=0.000 E(CDIH)=23.415 E(NCS )=0.000 E(NOE )=66.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.785 E(kin)=61.085 temperature=2.521 | | Etotal =67.225 grad(E)=0.312 E(BOND)=40.945 E(ANGL)=61.061 | | E(DIHE)=18.021 E(IMPR)=16.411 E(VDW )=78.592 E(ELEC)=100.129 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=6.892 | | 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)=-2349.038 E(kin)=12131.147 temperature=500.711 | | Etotal =-14480.185 grad(E)=35.153 E(BOND)=3832.534 E(ANGL)=3397.805 | | E(DIHE)=3990.319 E(IMPR)=399.874 E(VDW )=486.401 E(ELEC)=-26688.236 | | E(HARM)=0.000 E(CDIH)=26.476 E(NCS )=0.000 E(NOE )=74.643 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.679 E(kin)=85.271 temperature=3.520 | | Etotal =134.582 grad(E)=0.453 E(BOND)=51.474 E(ANGL)=83.006 | | E(DIHE)=49.656 E(IMPR)=18.479 E(VDW )=92.275 E(ELEC)=83.844 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=9.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2398.055 E(kin)=12204.428 temperature=503.736 | | Etotal =-14602.483 grad(E)=35.158 E(BOND)=3780.702 E(ANGL)=3355.959 | | E(DIHE)=4006.390 E(IMPR)=411.970 E(VDW )=555.599 E(ELEC)=-26832.254 | | E(HARM)=0.000 E(CDIH)=38.623 E(NCS )=0.000 E(NOE )=80.527 | | 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)=-2433.220 E(kin)=12113.153 temperature=499.968 | | Etotal =-14546.373 grad(E)=35.064 E(BOND)=3821.093 E(ANGL)=3401.839 | | E(DIHE)=3991.434 E(IMPR)=411.404 E(VDW )=588.640 E(ELEC)=-26860.920 | | E(HARM)=0.000 E(CDIH)=27.957 E(NCS )=0.000 E(NOE )=72.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.181 E(kin)=57.447 temperature=2.371 | | Etotal =61.498 grad(E)=0.268 E(BOND)=53.864 E(ANGL)=64.209 | | E(DIHE)=11.908 E(IMPR)=17.664 E(VDW )=39.170 E(ELEC)=37.477 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=10.358 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2370.084 E(kin)=12126.648 temperature=500.526 | | Etotal =-14496.732 grad(E)=35.131 E(BOND)=3829.673 E(ANGL)=3398.813 | | E(DIHE)=3990.597 E(IMPR)=402.756 E(VDW )=511.960 E(ELEC)=-26731.407 | | E(HARM)=0.000 E(CDIH)=26.846 E(NCS )=0.000 E(NOE )=74.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.919 E(kin)=79.619 temperature=3.286 | | Etotal =123.900 grad(E)=0.416 E(BOND)=52.317 E(ANGL)=78.748 | | E(DIHE)=43.416 E(IMPR)=18.948 E(VDW )=93.431 E(ELEC)=105.899 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=9.822 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.01642 -0.03057 -0.03114 ang. mom. [amu A/ps] : -44148.08022-116331.27996 699327.74104 kin. ener. [Kcal/mol] : 1.05579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-2748.412 E(kin)=11666.161 temperature=481.519 | | Etotal =-14414.572 grad(E)=34.701 E(BOND)=3712.637 E(ANGL)=3447.147 | | E(DIHE)=4006.390 E(IMPR)=576.758 E(VDW )=555.599 E(ELEC)=-26832.254 | | E(HARM)=0.000 E(CDIH)=38.623 E(NCS )=0.000 E(NOE )=80.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3590.006 E(kin)=11471.004 temperature=473.464 | | Etotal =-15061.010 grad(E)=34.777 E(BOND)=3728.367 E(ANGL)=3277.718 | | E(DIHE)=3982.438 E(IMPR)=468.478 E(VDW )=580.728 E(ELEC)=-27185.569 | | E(HARM)=0.000 E(CDIH)=17.880 E(NCS )=0.000 E(NOE )=68.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3276.794 E(kin)=11610.265 temperature=479.212 | | Etotal =-14887.060 grad(E)=34.733 E(BOND)=3734.887 E(ANGL)=3279.324 | | E(DIHE)=3975.012 E(IMPR)=471.560 E(VDW )=480.371 E(ELEC)=-26922.411 | | E(HARM)=0.000 E(CDIH)=26.928 E(NCS )=0.000 E(NOE )=67.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=278.611 E(kin)=80.299 temperature=3.314 | | Etotal =242.368 grad(E)=0.262 E(BOND)=60.411 E(ANGL)=62.498 | | E(DIHE)=12.092 E(IMPR)=44.471 E(VDW )=59.577 E(ELEC)=93.882 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=7.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3669.740 E(kin)=11457.630 temperature=472.912 | | Etotal =-15127.370 grad(E)=34.651 E(BOND)=3670.827 E(ANGL)=3267.124 | | E(DIHE)=3943.535 E(IMPR)=431.291 E(VDW )=625.809 E(ELEC)=-27160.813 | | E(HARM)=0.000 E(CDIH)=17.233 E(NCS )=0.000 E(NOE )=77.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3661.349 E(kin)=11517.247 temperature=475.373 | | Etotal =-15178.596 grad(E)=34.459 E(BOND)=3690.614 E(ANGL)=3247.279 | | E(DIHE)=3941.792 E(IMPR)=457.432 E(VDW )=588.353 E(ELEC)=-27207.763 | | E(HARM)=0.000 E(CDIH)=23.105 E(NCS )=0.000 E(NOE )=80.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.746 E(kin)=49.938 temperature=2.061 | | Etotal =49.103 grad(E)=0.178 E(BOND)=49.772 E(ANGL)=35.358 | | E(DIHE)=17.995 E(IMPR)=13.393 E(VDW )=30.068 E(ELEC)=45.284 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=10.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3469.072 E(kin)=11563.756 temperature=477.292 | | Etotal =-15032.828 grad(E)=34.596 E(BOND)=3712.751 E(ANGL)=3263.302 | | E(DIHE)=3958.402 E(IMPR)=464.496 E(VDW )=534.362 E(ELEC)=-27065.087 | | E(HARM)=0.000 E(CDIH)=25.017 E(NCS )=0.000 E(NOE )=73.930 | | 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 100 steps ----------------------- | E(kin)+E(total)=275.985 E(kin)=81.449 temperature=3.362 | | Etotal =227.651 grad(E)=0.262 E(BOND)=59.611 E(ANGL)=53.243 | | E(DIHE)=22.603 E(IMPR)=33.592 E(VDW )=71.706 E(ELEC)=160.589 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=11.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3791.348 E(kin)=11476.500 temperature=473.691 | | Etotal =-15267.848 grad(E)=34.590 E(BOND)=3705.775 E(ANGL)=3263.646 | | E(DIHE)=3968.891 E(IMPR)=460.073 E(VDW )=587.205 E(ELEC)=-27334.874 | | E(HARM)=0.000 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=64.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3614.959 E(kin)=11524.341 temperature=475.665 | | Etotal =-15139.301 grad(E)=34.481 E(BOND)=3689.372 E(ANGL)=3272.882 | | E(DIHE)=3943.663 E(IMPR)=457.924 E(VDW )=595.688 E(ELEC)=-27190.418 | | E(HARM)=0.000 E(CDIH)=23.706 E(NCS )=0.000 E(NOE )=67.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.675 E(kin)=83.374 temperature=3.441 | | Etotal =128.070 grad(E)=0.291 E(BOND)=40.971 E(ANGL)=45.267 | | E(DIHE)=11.400 E(IMPR)=23.986 E(VDW )=23.197 E(ELEC)=105.352 | | E(HARM)=0.000 E(CDIH)=5.651 E(NCS )=0.000 E(NOE )=4.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3517.701 E(kin)=11550.618 temperature=476.750 | | Etotal =-15068.319 grad(E)=34.557 E(BOND)=3704.958 E(ANGL)=3266.495 | | E(DIHE)=3953.489 E(IMPR)=462.305 E(VDW )=554.804 E(ELEC)=-27106.864 | | E(HARM)=0.000 E(CDIH)=24.580 E(NCS )=0.000 E(NOE )=71.913 | | 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)=240.503 E(kin)=84.172 temperature=3.474 | | Etotal =206.244 grad(E)=0.278 E(BOND)=55.226 E(ANGL)=50.925 | | E(DIHE)=20.789 E(IMPR)=30.881 E(VDW )=66.656 E(ELEC)=156.150 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=9.961 | | 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 1007874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3714.013 E(kin)=11525.884 temperature=475.729 | | Etotal =-15239.897 grad(E)=34.255 E(BOND)=3640.543 E(ANGL)=3301.072 | | E(DIHE)=3974.178 E(IMPR)=439.947 E(VDW )=428.404 E(ELEC)=-27131.074 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=83.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3775.890 E(kin)=11498.310 temperature=474.591 | | Etotal =-15274.200 grad(E)=34.343 E(BOND)=3672.632 E(ANGL)=3239.128 | | E(DIHE)=3971.151 E(IMPR)=445.881 E(VDW )=499.172 E(ELEC)=-27197.803 | | E(HARM)=0.000 E(CDIH)=21.322 E(NCS )=0.000 E(NOE )=74.316 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.734 E(kin)=57.035 temperature=2.354 | | Etotal =62.998 grad(E)=0.161 E(BOND)=50.808 E(ANGL)=47.664 | | E(DIHE)=13.532 E(IMPR)=19.303 E(VDW )=63.585 E(ELEC)=65.636 | | E(HARM)=0.000 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=4.487 | | 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)=-3582.248 E(kin)=11537.541 temperature=476.210 | | Etotal =-15119.789 grad(E)=34.504 E(BOND)=3696.876 E(ANGL)=3259.653 | | E(DIHE)=3957.905 E(IMPR)=458.199 E(VDW )=540.896 E(ELEC)=-27129.598 | | E(HARM)=0.000 E(CDIH)=23.765 E(NCS )=0.000 E(NOE )=72.514 | | 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 200 steps ----------------------- | E(kin)+E(total)=236.889 E(kin)=81.486 temperature=3.363 | | Etotal =202.095 grad(E)=0.270 E(BOND)=55.935 E(ANGL)=51.511 | | E(DIHE)=20.698 E(IMPR)=29.308 E(VDW )=70.166 E(ELEC)=144.619 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=8.974 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.01867 0.00474 -0.00246 ang. mom. [amu A/ps] : -28894.55320 158384.64730-250898.90039 kin. ener. [Kcal/mol] : 0.18305 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-4099.879 E(kin)=10934.260 temperature=451.310 | | Etotal =-15034.139 grad(E)=33.892 E(BOND)=3577.294 E(ANGL)=3394.101 | | E(DIHE)=3974.178 E(IMPR)=615.926 E(VDW )=428.404 E(ELEC)=-27131.074 | | E(HARM)=0.000 E(CDIH)=23.861 E(NCS )=0.000 E(NOE )=83.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4787.297 E(kin)=10997.836 temperature=453.934 | | Etotal =-15785.133 grad(E)=33.537 E(BOND)=3520.489 E(ANGL)=3046.110 | | E(DIHE)=3960.772 E(IMPR)=500.019 E(VDW )=523.164 E(ELEC)=-27428.827 | | E(HARM)=0.000 E(CDIH)=15.628 E(NCS )=0.000 E(NOE )=77.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4527.566 E(kin)=10989.774 temperature=453.601 | | Etotal =-15517.340 grad(E)=33.598 E(BOND)=3599.772 E(ANGL)=3117.230 | | E(DIHE)=3958.923 E(IMPR)=524.190 E(VDW )=485.526 E(ELEC)=-27300.457 | | E(HARM)=0.000 E(CDIH)=22.397 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)=212.166 E(kin)=60.313 temperature=2.489 | | Etotal =183.741 grad(E)=0.225 E(BOND)=43.920 E(ANGL)=73.139 | | E(DIHE)=20.670 E(IMPR)=31.175 E(VDW )=55.973 E(ELEC)=88.799 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=11.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4971.111 E(kin)=10905.197 temperature=450.110 | | Etotal =-15876.308 grad(E)=33.359 E(BOND)=3531.316 E(ANGL)=3052.987 | | E(DIHE)=3926.179 E(IMPR)=468.285 E(VDW )=658.022 E(ELEC)=-27605.932 | | E(HARM)=0.000 E(CDIH)=26.409 E(NCS )=0.000 E(NOE )=66.426 | | 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)=-4899.287 E(kin)=10921.880 temperature=450.799 | | Etotal =-15821.167 grad(E)=33.348 E(BOND)=3552.983 E(ANGL)=3038.794 | | E(DIHE)=3935.708 E(IMPR)=467.186 E(VDW )=596.709 E(ELEC)=-27498.920 | | E(HARM)=0.000 E(CDIH)=20.415 E(NCS )=0.000 E(NOE )=65.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.241 E(kin)=50.974 temperature=2.104 | | Etotal =66.208 grad(E)=0.250 E(BOND)=40.335 E(ANGL)=55.870 | | E(DIHE)=14.326 E(IMPR)=14.396 E(VDW )=28.904 E(ELEC)=41.477 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4713.426 E(kin)=10955.827 temperature=452.200 | | Etotal =-15669.253 grad(E)=33.473 E(BOND)=3576.378 E(ANGL)=3078.012 | | E(DIHE)=3947.316 E(IMPR)=495.688 E(VDW )=541.117 E(ELEC)=-27399.689 | | E(HARM)=0.000 E(CDIH)=21.406 E(NCS )=0.000 E(NOE )=70.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=241.082 E(kin)=65.348 temperature=2.697 | | Etotal =205.304 grad(E)=0.269 E(BOND)=48.221 E(ANGL)=75.983 | | E(DIHE)=21.237 E(IMPR)=37.443 E(VDW )=71.236 E(ELEC)=121.036 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=10.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5068.588 E(kin)=10901.847 temperature=449.972 | | Etotal =-15970.434 grad(E)=33.242 E(BOND)=3548.229 E(ANGL)=3015.312 | | E(DIHE)=3994.818 E(IMPR)=452.532 E(VDW )=691.596 E(ELEC)=-27763.577 | | E(HARM)=0.000 E(CDIH)=23.962 E(NCS )=0.000 E(NOE )=66.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5028.885 E(kin)=10914.012 temperature=450.474 | | Etotal =-15942.896 grad(E)=33.266 E(BOND)=3549.357 E(ANGL)=3039.847 | | E(DIHE)=3947.202 E(IMPR)=461.864 E(VDW )=597.705 E(ELEC)=-27632.572 | | E(HARM)=0.000 E(CDIH)=22.369 E(NCS )=0.000 E(NOE )=71.332 | | 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)=36.053 E(kin)=46.537 temperature=1.921 | | Etotal =54.127 grad(E)=0.167 E(BOND)=46.042 E(ANGL)=40.862 | | E(DIHE)=24.778 E(IMPR)=15.963 E(VDW )=49.673 E(ELEC)=55.480 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=6.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4818.579 E(kin)=10941.889 temperature=451.625 | | Etotal =-15760.468 grad(E)=33.404 E(BOND)=3567.371 E(ANGL)=3065.290 | | E(DIHE)=3947.278 E(IMPR)=484.413 E(VDW )=559.980 E(ELEC)=-27477.316 | | E(HARM)=0.000 E(CDIH)=21.727 E(NCS )=0.000 E(NOE )=70.790 | | 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 150 steps ----------------------- | E(kin)+E(total)=247.577 E(kin)=62.908 temperature=2.597 | | Etotal =213.815 grad(E)=0.259 E(BOND)=49.183 E(ANGL)=68.769 | | E(DIHE)=22.479 E(IMPR)=35.690 E(VDW )=70.122 E(ELEC)=151.144 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=9.343 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1009915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5072.419 E(kin)=10883.404 temperature=449.211 | | Etotal =-15955.824 grad(E)=33.358 E(BOND)=3581.110 E(ANGL)=3100.277 | | E(DIHE)=3931.535 E(IMPR)=459.827 E(VDW )=676.540 E(ELEC)=-27799.787 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=76.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5086.158 E(kin)=10903.115 temperature=450.024 | | Etotal =-15989.272 grad(E)=33.234 E(BOND)=3553.775 E(ANGL)=2993.283 | | E(DIHE)=3964.658 E(IMPR)=451.875 E(VDW )=739.429 E(ELEC)=-27778.221 | | E(HARM)=0.000 E(CDIH)=19.879 E(NCS )=0.000 E(NOE )=66.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.194 E(kin)=48.846 temperature=2.016 | | Etotal =59.030 grad(E)=0.134 E(BOND)=39.637 E(ANGL)=42.446 | | E(DIHE)=19.185 E(IMPR)=9.062 E(VDW )=32.140 E(ELEC)=57.977 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=7.872 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4885.474 E(kin)=10932.195 temperature=451.225 | | Etotal =-15817.669 grad(E)=33.361 E(BOND)=3563.972 E(ANGL)=3047.288 | | E(DIHE)=3951.623 E(IMPR)=476.279 E(VDW )=604.842 E(ELEC)=-27552.542 | | E(HARM)=0.000 E(CDIH)=21.265 E(NCS )=0.000 E(NOE )=69.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=244.539 E(kin)=62.019 temperature=2.560 | | Etotal =212.072 grad(E)=0.245 E(BOND)=47.347 E(ANGL)=70.495 | | E(DIHE)=22.970 E(IMPR)=34.269 E(VDW )=99.920 E(ELEC)=186.951 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=9.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.06588 0.00744 -0.00971 ang. mom. [amu A/ps] :-144623.37940-152409.34471 -8281.95312 kin. ener. [Kcal/mol] : 2.18036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-5391.616 E(kin)=10358.501 temperature=427.546 | | Etotal =-15750.118 grad(E)=33.016 E(BOND)=3514.634 E(ANGL)=3188.529 | | E(DIHE)=3931.535 E(IMPR)=643.758 E(VDW )=676.540 E(ELEC)=-27799.787 | | E(HARM)=0.000 E(CDIH)=18.179 E(NCS )=0.000 E(NOE )=76.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6139.393 E(kin)=10395.906 temperature=429.089 | | Etotal =-16535.299 grad(E)=32.287 E(BOND)=3444.495 E(ANGL)=2858.940 | | E(DIHE)=3958.363 E(IMPR)=516.857 E(VDW )=652.057 E(ELEC)=-28052.696 | | E(HARM)=0.000 E(CDIH)=27.710 E(NCS )=0.000 E(NOE )=58.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5883.571 E(kin)=10389.434 temperature=428.822 | | Etotal =-16273.005 grad(E)=32.589 E(BOND)=3444.148 E(ANGL)=2940.597 | | E(DIHE)=3943.969 E(IMPR)=560.775 E(VDW )=637.725 E(ELEC)=-27888.380 | | E(HARM)=0.000 E(CDIH)=21.110 E(NCS )=0.000 E(NOE )=67.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=246.281 E(kin)=67.878 temperature=2.802 | | Etotal =205.394 grad(E)=0.254 E(BOND)=48.752 E(ANGL)=67.359 | | E(DIHE)=15.975 E(IMPR)=30.966 E(VDW )=19.849 E(ELEC)=99.592 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=10.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6322.481 E(kin)=10306.510 temperature=425.400 | | Etotal =-16628.990 grad(E)=32.079 E(BOND)=3432.252 E(ANGL)=2862.896 | | E(DIHE)=3938.546 E(IMPR)=488.828 E(VDW )=655.622 E(ELEC)=-28089.881 | | E(HARM)=0.000 E(CDIH)=25.532 E(NCS )=0.000 E(NOE )=57.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6251.678 E(kin)=10316.934 temperature=425.830 | | Etotal =-16568.612 grad(E)=32.310 E(BOND)=3402.483 E(ANGL)=2889.438 | | E(DIHE)=3942.160 E(IMPR)=506.480 E(VDW )=579.887 E(ELEC)=-27975.923 | | E(HARM)=0.000 E(CDIH)=18.287 E(NCS )=0.000 E(NOE )=68.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.888 E(kin)=58.070 temperature=2.397 | | Etotal =69.015 grad(E)=0.285 E(BOND)=35.023 E(ANGL)=42.335 | | E(DIHE)=10.086 E(IMPR)=11.159 E(VDW )=46.442 E(ELEC)=68.568 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=7.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6067.624 E(kin)=10353.184 temperature=427.326 | | Etotal =-16420.808 grad(E)=32.450 E(BOND)=3423.316 E(ANGL)=2915.017 | | E(DIHE)=3943.065 E(IMPR)=533.627 E(VDW )=608.806 E(ELEC)=-27932.152 | | E(HARM)=0.000 E(CDIH)=19.698 E(NCS )=0.000 E(NOE )=67.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.543 E(kin)=72.828 temperature=3.006 | | Etotal =212.887 grad(E)=0.304 E(BOND)=47.283 E(ANGL)=61.798 | | E(DIHE)=13.390 E(IMPR)=35.759 E(VDW )=45.953 E(ELEC)=96.052 | | E(HARM)=0.000 E(CDIH)=4.498 E(NCS )=0.000 E(NOE )=9.198 | | 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 1013759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6393.302 E(kin)=10352.615 temperature=427.303 | | Etotal =-16745.917 grad(E)=31.821 E(BOND)=3309.163 E(ANGL)=2813.197 | | E(DIHE)=3948.351 E(IMPR)=524.327 E(VDW )=610.622 E(ELEC)=-28030.187 | | E(HARM)=0.000 E(CDIH)=20.216 E(NCS )=0.000 E(NOE )=58.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6389.431 E(kin)=10304.911 temperature=425.334 | | Etotal =-16694.342 grad(E)=32.219 E(BOND)=3390.897 E(ANGL)=2885.518 | | E(DIHE)=3933.852 E(IMPR)=500.882 E(VDW )=566.380 E(ELEC)=-28054.654 | | E(HARM)=0.000 E(CDIH)=18.925 E(NCS )=0.000 E(NOE )=63.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.285 E(kin)=49.030 temperature=2.024 | | Etotal =53.783 grad(E)=0.255 E(BOND)=35.836 E(ANGL)=56.917 | | E(DIHE)=12.424 E(IMPR)=12.357 E(VDW )=40.788 E(ELEC)=24.983 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=5.881 | | 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)=-6174.893 E(kin)=10337.093 temperature=426.662 | | Etotal =-16511.986 grad(E)=32.373 E(BOND)=3412.510 E(ANGL)=2905.184 | | E(DIHE)=3939.994 E(IMPR)=522.712 E(VDW )=594.664 E(ELEC)=-27972.986 | | E(HARM)=0.000 E(CDIH)=19.441 E(NCS )=0.000 E(NOE )=66.494 | | 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 150 steps ----------------------- | E(kin)+E(total)=258.684 E(kin)=69.678 temperature=2.876 | | Etotal =218.643 grad(E)=0.308 E(BOND)=46.390 E(ANGL)=61.800 | | E(DIHE)=13.778 E(IMPR)=33.788 E(VDW )=48.604 E(ELEC)=98.456 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=8.450 | | 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 1016545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6560.059 E(kin)=10194.635 temperature=420.782 | | Etotal =-16754.694 grad(E)=32.161 E(BOND)=3396.477 E(ANGL)=2908.352 | | E(DIHE)=3923.020 E(IMPR)=526.774 E(VDW )=669.440 E(ELEC)=-28245.767 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=52.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6412.365 E(kin)=10315.144 temperature=425.756 | | Etotal =-16727.509 grad(E)=32.242 E(BOND)=3402.681 E(ANGL)=2885.370 | | E(DIHE)=3942.442 E(IMPR)=511.370 E(VDW )=682.821 E(ELEC)=-28235.027 | | E(HARM)=0.000 E(CDIH)=18.190 E(NCS )=0.000 E(NOE )=64.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.135 E(kin)=69.788 temperature=2.880 | | Etotal =106.405 grad(E)=0.310 E(BOND)=38.444 E(ANGL)=48.036 | | E(DIHE)=11.709 E(IMPR)=11.605 E(VDW )=57.028 E(ELEC)=76.042 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=7.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6234.261 E(kin)=10331.606 temperature=426.435 | | Etotal =-16565.867 grad(E)=32.340 E(BOND)=3410.052 E(ANGL)=2900.230 | | E(DIHE)=3940.606 E(IMPR)=519.877 E(VDW )=616.703 E(ELEC)=-28038.496 | | E(HARM)=0.000 E(CDIH)=19.128 E(NCS )=0.000 E(NOE )=66.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=249.123 E(kin)=70.351 temperature=2.904 | | Etotal =217.701 grad(E)=0.314 E(BOND)=44.740 E(ANGL)=59.287 | | E(DIHE)=13.333 E(IMPR)=30.233 E(VDW )=63.577 E(ELEC)=146.937 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=8.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.01086 -0.01339 0.02380 ang. mom. [amu A/ps] : -99326.12757-420744.57090 65608.47646 kin. ener. [Kcal/mol] : 0.41957 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-6867.857 E(kin)=9655.258 temperature=398.519 | | Etotal =-16523.114 grad(E)=31.903 E(BOND)=3333.543 E(ANGL)=2992.156 | | E(DIHE)=3923.020 E(IMPR)=737.484 E(VDW )=669.440 E(ELEC)=-28245.767 | | E(HARM)=0.000 E(CDIH)=14.626 E(NCS )=0.000 E(NOE )=52.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7518.120 E(kin)=9757.502 temperature=402.739 | | Etotal =-17275.622 grad(E)=31.009 E(BOND)=3193.488 E(ANGL)=2715.537 | | E(DIHE)=3942.441 E(IMPR)=541.342 E(VDW )=628.230 E(ELEC)=-28381.206 | | E(HARM)=0.000 E(CDIH)=22.796 E(NCS )=0.000 E(NOE )=61.750 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7303.796 E(kin)=9772.360 temperature=403.353 | | Etotal =-17076.156 grad(E)=31.288 E(BOND)=3251.181 E(ANGL)=2795.482 | | E(DIHE)=3933.979 E(IMPR)=600.823 E(VDW )=611.380 E(ELEC)=-28353.210 | | E(HARM)=0.000 E(CDIH)=17.522 E(NCS )=0.000 E(NOE )=66.687 | | 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)=221.818 E(kin)=71.441 temperature=2.949 | | Etotal =184.075 grad(E)=0.225 E(BOND)=47.449 E(ANGL)=73.870 | | E(DIHE)=7.732 E(IMPR)=45.611 E(VDW )=27.246 E(ELEC)=56.463 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=7.548 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1019720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7678.444 E(kin)=9724.786 temperature=401.389 | | Etotal =-17403.230 grad(E)=30.795 E(BOND)=3181.921 E(ANGL)=2702.314 | | E(DIHE)=3909.186 E(IMPR)=538.438 E(VDW )=614.709 E(ELEC)=-28443.147 | | E(HARM)=0.000 E(CDIH)=18.657 E(NCS )=0.000 E(NOE )=74.691 | | 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)=-7603.726 E(kin)=9709.287 temperature=400.749 | | Etotal =-17313.013 grad(E)=31.092 E(BOND)=3221.942 E(ANGL)=2721.887 | | E(DIHE)=3941.825 E(IMPR)=542.811 E(VDW )=666.725 E(ELEC)=-28491.301 | | E(HARM)=0.000 E(CDIH)=19.051 E(NCS )=0.000 E(NOE )=64.048 | | 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)=51.146 E(kin)=53.455 temperature=2.206 | | Etotal =68.809 grad(E)=0.133 E(BOND)=39.717 E(ANGL)=40.624 | | E(DIHE)=18.187 E(IMPR)=18.004 E(VDW )=37.948 E(ELEC)=54.442 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=4.902 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7453.761 E(kin)=9740.823 temperature=402.051 | | Etotal =-17194.584 grad(E)=31.190 E(BOND)=3236.562 E(ANGL)=2758.684 | | E(DIHE)=3937.902 E(IMPR)=571.817 E(VDW )=639.053 E(ELEC)=-28422.256 | | E(HARM)=0.000 E(CDIH)=18.286 E(NCS )=0.000 E(NOE )=65.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.998 E(kin)=70.535 temperature=2.911 | | Etotal =182.577 grad(E)=0.209 E(BOND)=46.132 E(ANGL)=70.054 | | E(DIHE)=14.514 E(IMPR)=45.206 E(VDW )=43.092 E(ELEC)=88.562 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7791.125 E(kin)=9719.585 temperature=401.174 | | Etotal =-17510.710 grad(E)=30.973 E(BOND)=3222.082 E(ANGL)=2721.535 | | E(DIHE)=3925.671 E(IMPR)=496.669 E(VDW )=703.413 E(ELEC)=-28664.537 | | E(HARM)=0.000 E(CDIH)=22.658 E(NCS )=0.000 E(NOE )=61.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7671.513 E(kin)=9705.968 temperature=400.612 | | Etotal =-17377.482 grad(E)=31.028 E(BOND)=3208.941 E(ANGL)=2737.441 | | E(DIHE)=3921.728 E(IMPR)=530.845 E(VDW )=660.988 E(ELEC)=-28530.472 | | E(HARM)=0.000 E(CDIH)=16.722 E(NCS )=0.000 E(NOE )=76.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.005 E(kin)=45.087 temperature=1.861 | | Etotal =77.297 grad(E)=0.156 E(BOND)=41.234 E(ANGL)=36.916 | | E(DIHE)=5.610 E(IMPR)=24.661 E(VDW )=22.941 E(ELEC)=77.416 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=8.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7526.345 E(kin)=9729.205 temperature=401.571 | | Etotal =-17255.550 grad(E)=31.136 E(BOND)=3227.355 E(ANGL)=2751.603 | | E(DIHE)=3932.511 E(IMPR)=558.160 E(VDW )=646.364 E(ELEC)=-28458.328 | | E(HARM)=0.000 E(CDIH)=17.765 E(NCS )=0.000 E(NOE )=69.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.814 E(kin)=65.302 temperature=2.695 | | Etotal =177.899 grad(E)=0.208 E(BOND)=46.423 E(ANGL)=61.857 | | E(DIHE)=14.459 E(IMPR)=44.024 E(VDW )=38.991 E(ELEC)=99.141 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=8.996 | | 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 1020949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7831.204 E(kin)=9754.969 temperature=402.635 | | Etotal =-17586.173 grad(E)=30.731 E(BOND)=3207.822 E(ANGL)=2721.860 | | E(DIHE)=3917.800 E(IMPR)=512.274 E(VDW )=715.796 E(ELEC)=-28747.882 | | E(HARM)=0.000 E(CDIH)=17.256 E(NCS )=0.000 E(NOE )=68.902 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7801.899 E(kin)=9696.318 temperature=400.214 | | Etotal =-17498.216 grad(E)=30.930 E(BOND)=3208.107 E(ANGL)=2728.375 | | E(DIHE)=3936.494 E(IMPR)=511.721 E(VDW )=802.298 E(ELEC)=-28766.371 | | E(HARM)=0.000 E(CDIH)=16.233 E(NCS )=0.000 E(NOE )=64.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.307 E(kin)=44.790 temperature=1.849 | | Etotal =49.981 grad(E)=0.114 E(BOND)=40.069 E(ANGL)=30.249 | | E(DIHE)=8.381 E(IMPR)=16.912 E(VDW )=50.086 E(ELEC)=45.194 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=5.201 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7595.233 E(kin)=9720.983 temperature=401.232 | | Etotal =-17316.217 grad(E)=31.085 E(BOND)=3222.543 E(ANGL)=2745.796 | | E(DIHE)=3933.507 E(IMPR)=546.550 E(VDW )=685.348 E(ELEC)=-28535.339 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=67.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.085 E(kin)=62.471 temperature=2.578 | | Etotal =188.154 grad(E)=0.209 E(BOND)=45.685 E(ANGL)=56.565 | | E(DIHE)=13.317 E(IMPR)=43.926 E(VDW )=79.539 E(ELEC)=160.232 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.01411 -0.00269 0.00078 ang. mom. [amu A/ps] : 80819.61823 351181.76959-367305.74784 kin. ener. [Kcal/mol] : 0.10056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-8370.546 E(kin)=8985.290 temperature=370.866 | | Etotal =-17355.837 grad(E)=30.588 E(BOND)=3152.061 E(ANGL)=2803.046 | | E(DIHE)=3917.800 E(IMPR)=717.183 E(VDW )=715.796 E(ELEC)=-28747.882 | | E(HARM)=0.000 E(CDIH)=17.256 E(NCS )=0.000 E(NOE )=68.902 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1023639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8851.475 E(kin)=9091.393 temperature=375.246 | | Etotal =-17942.868 grad(E)=30.311 E(BOND)=3144.968 E(ANGL)=2662.739 | | E(DIHE)=3950.624 E(IMPR)=507.373 E(VDW )=804.363 E(ELEC)=-29097.262 | | E(HARM)=0.000 E(CDIH)=17.984 E(NCS )=0.000 E(NOE )=66.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8675.326 E(kin)=9147.436 temperature=377.559 | | Etotal =-17822.762 grad(E)=30.137 E(BOND)=3094.560 E(ANGL)=2656.658 | | E(DIHE)=3927.321 E(IMPR)=566.682 E(VDW )=786.048 E(ELEC)=-28935.897 | | E(HARM)=0.000 E(CDIH)=14.737 E(NCS )=0.000 E(NOE )=67.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.629 E(kin)=62.090 temperature=2.563 | | Etotal =136.654 grad(E)=0.169 E(BOND)=41.607 E(ANGL)=41.826 | | E(DIHE)=9.280 E(IMPR)=41.302 E(VDW )=43.943 E(ELEC)=107.190 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=5.672 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8968.007 E(kin)=9119.877 temperature=376.422 | | Etotal =-18087.884 grad(E)=29.766 E(BOND)=3091.949 E(ANGL)=2522.087 | | E(DIHE)=3947.554 E(IMPR)=538.867 E(VDW )=752.114 E(ELEC)=-29038.893 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=82.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8989.009 E(kin)=9098.333 temperature=375.532 | | Etotal =-18087.342 grad(E)=29.832 E(BOND)=3056.638 E(ANGL)=2619.528 | | E(DIHE)=3950.876 E(IMPR)=525.532 E(VDW )=821.722 E(ELEC)=-29152.494 | | E(HARM)=0.000 E(CDIH)=15.395 E(NCS )=0.000 E(NOE )=75.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.214 E(kin)=51.521 temperature=2.127 | | Etotal =40.632 grad(E)=0.133 E(BOND)=40.761 E(ANGL)=40.303 | | E(DIHE)=10.967 E(IMPR)=25.031 E(VDW )=36.999 E(ELEC)=61.893 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=8.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8832.167 E(kin)=9122.884 temperature=376.546 | | Etotal =-17955.052 grad(E)=29.984 E(BOND)=3075.599 E(ANGL)=2638.093 | | E(DIHE)=3939.098 E(IMPR)=546.107 E(VDW )=803.885 E(ELEC)=-29044.195 | | E(HARM)=0.000 E(CDIH)=15.066 E(NCS )=0.000 E(NOE )=71.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.301 E(kin)=62.109 temperature=2.564 | | Etotal =166.323 grad(E)=0.215 E(BOND)=45.341 E(ANGL)=45.073 | | E(DIHE)=15.553 E(IMPR)=39.869 E(VDW )=44.363 E(ELEC)=139.243 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=8.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9138.063 E(kin)=9072.095 temperature=374.449 | | Etotal =-18210.158 grad(E)=29.675 E(BOND)=3049.368 E(ANGL)=2531.276 | | E(DIHE)=3949.130 E(IMPR)=513.027 E(VDW )=933.370 E(ELEC)=-29269.468 | | E(HARM)=0.000 E(CDIH)=24.854 E(NCS )=0.000 E(NOE )=58.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9100.117 E(kin)=9105.612 temperature=375.833 | | Etotal =-18205.729 grad(E)=29.737 E(BOND)=3045.333 E(ANGL)=2572.880 | | E(DIHE)=3952.910 E(IMPR)=549.257 E(VDW )=832.154 E(ELEC)=-29244.945 | | E(HARM)=0.000 E(CDIH)=18.156 E(NCS )=0.000 E(NOE )=68.527 | | 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)=73.193 E(kin)=45.995 temperature=1.898 | | Etotal =69.541 grad(E)=0.097 E(BOND)=41.447 E(ANGL)=41.468 | | E(DIHE)=10.649 E(IMPR)=22.184 E(VDW )=55.039 E(ELEC)=86.757 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=8.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8921.484 E(kin)=9117.127 temperature=376.308 | | Etotal =-18038.611 grad(E)=29.902 E(BOND)=3065.510 E(ANGL)=2616.355 | | E(DIHE)=3943.702 E(IMPR)=547.157 E(VDW )=813.308 E(ELEC)=-29111.112 | | E(HARM)=0.000 E(CDIH)=16.096 E(NCS )=0.000 E(NOE )=70.373 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.145 E(kin)=57.820 temperature=2.387 | | Etotal =184.441 grad(E)=0.218 E(BOND)=46.333 E(ANGL)=53.597 | | E(DIHE)=15.539 E(IMPR)=35.013 E(VDW )=49.994 E(ELEC)=156.174 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=8.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9301.431 E(kin)=9154.370 temperature=377.845 | | Etotal =-18455.801 grad(E)=29.347 E(BOND)=2995.988 E(ANGL)=2538.136 | | E(DIHE)=3922.220 E(IMPR)=558.180 E(VDW )=902.000 E(ELEC)=-29442.446 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=56.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9197.396 E(kin)=9107.340 temperature=375.904 | | Etotal =-18304.735 grad(E)=29.642 E(BOND)=3044.243 E(ANGL)=2543.787 | | E(DIHE)=3950.597 E(IMPR)=548.751 E(VDW )=924.195 E(ELEC)=-29401.686 | | E(HARM)=0.000 E(CDIH)=18.198 E(NCS )=0.000 E(NOE )=67.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.148 E(kin)=31.026 temperature=1.281 | | Etotal =72.746 grad(E)=0.125 E(BOND)=41.404 E(ANGL)=33.668 | | E(DIHE)=16.766 E(IMPR)=17.584 E(VDW )=34.825 E(ELEC)=40.910 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=9.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8990.462 E(kin)=9114.680 temperature=376.207 | | Etotal =-18105.142 grad(E)=29.837 E(BOND)=3060.194 E(ANGL)=2598.213 | | E(DIHE)=3945.426 E(IMPR)=547.555 E(VDW )=841.030 E(ELEC)=-29183.755 | | E(HARM)=0.000 E(CDIH)=16.621 E(NCS )=0.000 E(NOE )=69.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.555 E(kin)=52.593 temperature=2.171 | | Etotal =200.290 grad(E)=0.229 E(BOND)=46.081 E(ANGL)=58.526 | | E(DIHE)=16.133 E(IMPR)=31.579 E(VDW )=66.957 E(ELEC)=185.856 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=8.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.02937 -0.00288 0.01641 ang. mom. [amu A/ps] : -12960.69092-218409.85403 129248.90079 kin. ener. [Kcal/mol] : 0.55381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-9585.202 E(kin)=8622.376 temperature=355.887 | | Etotal =-18207.578 grad(E)=29.325 E(BOND)=2945.777 E(ANGL)=2613.297 | | E(DIHE)=3922.220 E(IMPR)=781.452 E(VDW )=902.000 E(ELEC)=-29442.446 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=56.700 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1033632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10410.246 E(kin)=8492.722 temperature=350.536 | | Etotal =-18902.969 grad(E)=28.881 E(BOND)=2971.576 E(ANGL)=2349.352 | | E(DIHE)=3981.822 E(IMPR)=517.152 E(VDW )=936.679 E(ELEC)=-29748.124 | | E(HARM)=0.000 E(CDIH)=19.469 E(NCS )=0.000 E(NOE )=69.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10078.616 E(kin)=8579.264 temperature=354.108 | | Etotal =-18657.880 grad(E)=29.278 E(BOND)=2992.987 E(ANGL)=2416.202 | | E(DIHE)=3951.747 E(IMPR)=559.393 E(VDW )=945.566 E(ELEC)=-29606.425 | | E(HARM)=0.000 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=66.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=245.974 E(kin)=66.405 temperature=2.741 | | Etotal =214.743 grad(E)=0.256 E(BOND)=52.551 E(ANGL)=65.261 | | E(DIHE)=17.055 E(IMPR)=57.223 E(VDW )=16.673 E(ELEC)=94.805 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=6.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10536.138 E(kin)=8505.586 temperature=351.067 | | Etotal =-19041.724 grad(E)=28.813 E(BOND)=2939.039 E(ANGL)=2337.841 | | E(DIHE)=3959.576 E(IMPR)=489.472 E(VDW )=962.363 E(ELEC)=-29834.534 | | E(HARM)=0.000 E(CDIH)=20.952 E(NCS )=0.000 E(NOE )=83.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10539.237 E(kin)=8495.104 temperature=350.634 | | Etotal =-19034.341 grad(E)=28.905 E(BOND)=2940.047 E(ANGL)=2381.164 | | E(DIHE)=3961.521 E(IMPR)=504.664 E(VDW )=968.668 E(ELEC)=-29875.918 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=68.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.228 E(kin)=54.650 temperature=2.256 | | Etotal =65.933 grad(E)=0.137 E(BOND)=44.794 E(ANGL)=27.790 | | E(DIHE)=10.712 E(IMPR)=10.993 E(VDW )=25.330 E(ELEC)=52.494 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=6.825 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10308.926 E(kin)=8537.184 temperature=352.371 | | Etotal =-18846.110 grad(E)=29.091 E(BOND)=2966.517 E(ANGL)=2398.683 | | E(DIHE)=3956.634 E(IMPR)=532.028 E(VDW )=957.117 E(ELEC)=-29741.171 | | E(HARM)=0.000 E(CDIH)=16.938 E(NCS )=0.000 E(NOE )=67.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=292.160 E(kin)=73.952 temperature=3.052 | | Etotal =246.296 grad(E)=0.278 E(BOND)=55.540 E(ANGL)=53.128 | | E(DIHE)=15.056 E(IMPR)=49.462 E(VDW )=24.356 E(ELEC)=155.011 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=6.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10673.009 E(kin)=8336.894 temperature=344.104 | | Etotal =-19009.902 grad(E)=28.976 E(BOND)=2950.440 E(ANGL)=2447.974 | | E(DIHE)=3928.059 E(IMPR)=508.218 E(VDW )=911.737 E(ELEC)=-29829.006 | | E(HARM)=0.000 E(CDIH)=11.614 E(NCS )=0.000 E(NOE )=61.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10594.350 E(kin)=8493.628 temperature=350.573 | | Etotal =-19087.978 grad(E)=28.809 E(BOND)=2927.051 E(ANGL)=2391.082 | | E(DIHE)=3949.627 E(IMPR)=507.715 E(VDW )=982.158 E(ELEC)=-29930.274 | | E(HARM)=0.000 E(CDIH)=14.524 E(NCS )=0.000 E(NOE )=70.138 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.728 E(kin)=50.257 temperature=2.074 | | Etotal =69.928 grad(E)=0.142 E(BOND)=42.391 E(ANGL)=51.283 | | E(DIHE)=14.138 E(IMPR)=9.648 E(VDW )=39.161 E(ELEC)=48.827 | | E(HARM)=0.000 E(CDIH)=3.248 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10404.068 E(kin)=8522.665 temperature=351.772 | | Etotal =-18926.733 grad(E)=28.997 E(BOND)=2953.362 E(ANGL)=2396.149 | | E(DIHE)=3954.299 E(IMPR)=523.924 E(VDW )=965.464 E(ELEC)=-29804.206 | | E(HARM)=0.000 E(CDIH)=16.133 E(NCS )=0.000 E(NOE )=68.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=275.693 E(kin)=70.067 temperature=2.892 | | Etotal =234.672 grad(E)=0.275 E(BOND)=54.787 E(ANGL)=52.642 | | E(DIHE)=15.122 E(IMPR)=42.348 E(VDW )=32.342 E(ELEC)=157.354 | | E(HARM)=0.000 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=8.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10716.610 E(kin)=8549.547 temperature=352.881 | | Etotal =-19266.157 grad(E)=28.541 E(BOND)=2852.798 E(ANGL)=2419.789 | | E(DIHE)=3937.307 E(IMPR)=518.003 E(VDW )=875.311 E(ELEC)=-29950.666 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=66.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10682.850 E(kin)=8489.232 temperature=350.392 | | Etotal =-19172.082 grad(E)=28.698 E(BOND)=2906.720 E(ANGL)=2395.655 | | E(DIHE)=3942.599 E(IMPR)=502.814 E(VDW )=905.614 E(ELEC)=-29905.658 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=66.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.660 E(kin)=37.383 temperature=1.543 | | Etotal =45.518 grad(E)=0.118 E(BOND)=41.238 E(ANGL)=29.649 | | E(DIHE)=9.906 E(IMPR)=15.500 E(VDW )=16.812 E(ELEC)=39.402 | | E(HARM)=0.000 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=3.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10473.763 E(kin)=8514.307 temperature=351.427 | | Etotal =-18988.070 grad(E)=28.922 E(BOND)=2941.701 E(ANGL)=2396.026 | | E(DIHE)=3951.374 E(IMPR)=518.646 E(VDW )=950.501 E(ELEC)=-29829.569 | | E(HARM)=0.000 E(CDIH)=15.415 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 200 steps ----------------------- | E(kin)+E(total)=267.951 E(kin)=65.123 temperature=2.688 | | Etotal =230.452 grad(E)=0.277 E(BOND)=55.536 E(ANGL)=47.940 | | E(DIHE)=14.890 E(IMPR)=38.583 E(VDW )=39.074 E(ELEC)=144.527 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=7.880 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.01022 -0.02429 -0.01125 ang. mom. [amu A/ps] :-238639.37190-140109.59344 -50976.82545 kin. ener. [Kcal/mol] : 0.39864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-11262.631 E(kin)=7768.141 temperature=320.629 | | Etotal =-19030.772 grad(E)=28.579 E(BOND)=2805.069 E(ANGL)=2495.702 | | E(DIHE)=3937.307 E(IMPR)=725.204 E(VDW )=875.311 E(ELEC)=-29950.666 | | E(HARM)=0.000 E(CDIH)=14.600 E(NCS )=0.000 E(NOE )=66.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11754.081 E(kin)=7817.165 temperature=322.652 | | Etotal =-19571.245 grad(E)=28.181 E(BOND)=2815.092 E(ANGL)=2288.315 | | E(DIHE)=3951.621 E(IMPR)=479.560 E(VDW )=978.642 E(ELEC)=-30162.161 | | E(HARM)=0.000 E(CDIH)=12.889 E(NCS )=0.000 E(NOE )=64.797 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11561.818 E(kin)=7935.294 temperature=327.528 | | Etotal =-19497.112 grad(E)=28.070 E(BOND)=2818.572 E(ANGL)=2300.452 | | E(DIHE)=3952.436 E(IMPR)=525.192 E(VDW )=874.769 E(ELEC)=-30043.660 | | E(HARM)=0.000 E(CDIH)=14.829 E(NCS )=0.000 E(NOE )=60.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.479 E(kin)=55.436 temperature=2.288 | | Etotal =155.945 grad(E)=0.198 E(BOND)=44.457 E(ANGL)=63.736 | | E(DIHE)=13.518 E(IMPR)=50.183 E(VDW )=54.632 E(ELEC)=93.372 | | E(HARM)=0.000 E(CDIH)=4.592 E(NCS )=0.000 E(NOE )=5.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11950.922 E(kin)=7908.245 temperature=326.412 | | Etotal =-19859.166 grad(E)=27.818 E(BOND)=2761.706 E(ANGL)=2249.754 | | E(DIHE)=3967.204 E(IMPR)=479.503 E(VDW )=1060.058 E(ELEC)=-30466.335 | | E(HARM)=0.000 E(CDIH)=19.497 E(NCS )=0.000 E(NOE )=69.447 | | 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)=-11882.302 E(kin)=7900.089 temperature=326.075 | | Etotal =-19782.392 grad(E)=27.783 E(BOND)=2785.862 E(ANGL)=2235.918 | | E(DIHE)=3962.695 E(IMPR)=483.313 E(VDW )=1055.274 E(ELEC)=-30387.732 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=67.886 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.047 E(kin)=37.710 temperature=1.556 | | Etotal =68.915 grad(E)=0.136 E(BOND)=40.866 E(ANGL)=21.833 | | E(DIHE)=12.037 E(IMPR)=13.615 E(VDW )=35.255 E(ELEC)=94.694 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11722.060 E(kin)=7917.692 temperature=326.801 | | Etotal =-19639.752 grad(E)=27.927 E(BOND)=2802.217 E(ANGL)=2268.185 | | E(DIHE)=3957.565 E(IMPR)=504.252 E(VDW )=965.021 E(ELEC)=-30215.696 | | E(HARM)=0.000 E(CDIH)=14.610 E(NCS )=0.000 E(NOE )=64.092 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.972 E(kin)=50.571 temperature=2.087 | | Etotal =186.762 grad(E)=0.222 E(BOND)=45.725 E(ANGL)=57.538 | | E(DIHE)=13.789 E(IMPR)=42.312 E(VDW )=101.288 E(ELEC)=196.059 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12062.514 E(kin)=7878.002 temperature=325.163 | | Etotal =-19940.516 grad(E)=27.691 E(BOND)=2742.696 E(ANGL)=2271.843 | | E(DIHE)=3953.614 E(IMPR)=499.094 E(VDW )=1163.215 E(ELEC)=-30648.502 | | E(HARM)=0.000 E(CDIH)=19.780 E(NCS )=0.000 E(NOE )=57.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12034.459 E(kin)=7886.548 temperature=325.516 | | Etotal =-19921.007 grad(E)=27.648 E(BOND)=2773.973 E(ANGL)=2237.934 | | E(DIHE)=3953.892 E(IMPR)=487.565 E(VDW )=1090.503 E(ELEC)=-30535.677 | | E(HARM)=0.000 E(CDIH)=14.542 E(NCS )=0.000 E(NOE )=56.262 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.743 E(kin)=41.575 temperature=1.716 | | Etotal =58.383 grad(E)=0.112 E(BOND)=28.125 E(ANGL)=22.723 | | E(DIHE)=7.609 E(IMPR)=11.563 E(VDW )=60.968 E(ELEC)=87.734 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11826.193 E(kin)=7907.311 temperature=326.373 | | Etotal =-19733.504 grad(E)=27.834 E(BOND)=2792.803 E(ANGL)=2258.101 | | E(DIHE)=3956.341 E(IMPR)=498.690 E(VDW )=1006.849 E(ELEC)=-30322.356 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=61.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.360 E(kin)=49.967 temperature=2.062 | | Etotal =204.862 grad(E)=0.233 E(BOND)=42.834 E(ANGL)=50.819 | | E(DIHE)=12.208 E(IMPR)=36.056 E(VDW )=107.599 E(ELEC)=225.709 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=6.889 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1046325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12127.758 E(kin)=7908.768 temperature=326.433 | | Etotal =-20036.526 grad(E)=27.477 E(BOND)=2747.363 E(ANGL)=2171.800 | | E(DIHE)=3941.330 E(IMPR)=495.559 E(VDW )=1094.890 E(ELEC)=-30557.872 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=54.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12148.281 E(kin)=7882.918 temperature=325.366 | | Etotal =-20031.198 grad(E)=27.544 E(BOND)=2765.077 E(ANGL)=2219.807 | | E(DIHE)=3937.671 E(IMPR)=468.904 E(VDW )=1096.537 E(ELEC)=-30594.071 | | E(HARM)=0.000 E(CDIH)=13.955 E(NCS )=0.000 E(NOE )=60.923 | | 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)=47.598 E(kin)=48.997 temperature=2.022 | | Etotal =56.849 grad(E)=0.116 E(BOND)=35.928 E(ANGL)=28.540 | | E(DIHE)=8.183 E(IMPR)=18.234 E(VDW )=40.344 E(ELEC)=37.371 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=7.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11906.715 E(kin)=7901.212 temperature=326.121 | | Etotal =-19807.927 grad(E)=27.761 E(BOND)=2785.871 E(ANGL)=2248.528 | | E(DIHE)=3951.673 E(IMPR)=491.243 E(VDW )=1029.271 E(ELEC)=-30390.285 | | E(HARM)=0.000 E(CDIH)=14.429 E(NCS )=0.000 E(NOE )=61.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=242.461 E(kin)=50.836 temperature=2.098 | | Etotal =221.135 grad(E)=0.245 E(BOND)=42.929 E(ANGL)=49.148 | | E(DIHE)=13.924 E(IMPR)=34.993 E(VDW )=102.948 E(ELEC)=228.912 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=6.933 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.00255 0.01263 -0.00431 ang. mom. [amu A/ps] : 158981.78154 192201.57957 80192.57081 kin. ener. [Kcal/mol] : 0.08959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-12570.637 E(kin)=7251.534 temperature=299.306 | | Etotal =-19822.171 grad(E)=27.636 E(BOND)=2698.287 E(ANGL)=2241.898 | | E(DIHE)=3941.330 E(IMPR)=688.891 E(VDW )=1094.890 E(ELEC)=-30557.872 | | E(HARM)=0.000 E(CDIH)=16.152 E(NCS )=0.000 E(NOE )=54.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13359.770 E(kin)=7322.668 temperature=302.242 | | Etotal =-20682.438 grad(E)=26.549 E(BOND)=2574.522 E(ANGL)=2076.695 | | E(DIHE)=3950.470 E(IMPR)=461.224 E(VDW )=1074.003 E(ELEC)=-30908.438 | | E(HARM)=0.000 E(CDIH)=13.365 E(NCS )=0.000 E(NOE )=75.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13044.883 E(kin)=7366.094 temperature=304.034 | | Etotal =-20410.978 grad(E)=26.934 E(BOND)=2657.400 E(ANGL)=2110.236 | | E(DIHE)=3944.881 E(IMPR)=482.244 E(VDW )=1113.100 E(ELEC)=-30797.575 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=65.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=256.595 E(kin)=59.581 temperature=2.459 | | Etotal =226.384 grad(E)=0.302 E(BOND)=65.402 E(ANGL)=53.042 | | E(DIHE)=6.635 E(IMPR)=42.386 E(VDW )=22.743 E(ELEC)=100.986 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=6.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1049630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13520.250 E(kin)=7280.240 temperature=300.491 | | Etotal =-20800.490 grad(E)=26.345 E(BOND)=2650.600 E(ANGL)=2040.883 | | E(DIHE)=3958.164 E(IMPR)=436.807 E(VDW )=1221.382 E(ELEC)=-31181.728 | | E(HARM)=0.000 E(CDIH)=15.342 E(NCS )=0.000 E(NOE )=58.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13420.699 E(kin)=7286.931 temperature=300.767 | | Etotal =-20707.630 grad(E)=26.596 E(BOND)=2609.979 E(ANGL)=2068.898 | | E(DIHE)=3948.379 E(IMPR)=455.308 E(VDW )=1134.005 E(ELEC)=-31000.120 | | E(HARM)=0.000 E(CDIH)=14.587 E(NCS )=0.000 E(NOE )=61.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.799 E(kin)=29.715 temperature=1.226 | | Etotal =55.851 grad(E)=0.160 E(BOND)=48.526 E(ANGL)=24.157 | | E(DIHE)=8.648 E(IMPR)=18.561 E(VDW )=37.222 E(ELEC)=75.090 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=11.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13232.791 E(kin)=7326.513 temperature=302.401 | | Etotal =-20559.304 grad(E)=26.765 E(BOND)=2633.690 E(ANGL)=2089.567 | | E(DIHE)=3946.630 E(IMPR)=468.776 E(VDW )=1123.552 E(ELEC)=-30898.847 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=63.331 | | 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 100 steps ----------------------- | E(kin)+E(total)=262.645 E(kin)=61.507 temperature=2.539 | | Etotal =221.777 grad(E)=0.295 E(BOND)=62.276 E(ANGL)=46.106 | | E(DIHE)=7.903 E(IMPR)=35.382 E(VDW )=32.567 E(ELEC)=134.813 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=9.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13650.772 E(kin)=7241.577 temperature=298.895 | | Etotal =-20892.349 grad(E)=26.411 E(BOND)=2612.340 E(ANGL)=2013.289 | | E(DIHE)=3961.129 E(IMPR)=455.010 E(VDW )=1225.097 E(ELEC)=-31251.914 | | E(HARM)=0.000 E(CDIH)=14.006 E(NCS )=0.000 E(NOE )=78.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13578.051 E(kin)=7283.185 temperature=300.612 | | Etotal =-20861.236 grad(E)=26.465 E(BOND)=2600.635 E(ANGL)=2028.323 | | E(DIHE)=3961.213 E(IMPR)=438.148 E(VDW )=1205.642 E(ELEC)=-31170.787 | | E(HARM)=0.000 E(CDIH)=13.660 E(NCS )=0.000 E(NOE )=61.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.193 E(kin)=35.167 temperature=1.452 | | Etotal =56.817 grad(E)=0.157 E(BOND)=62.923 E(ANGL)=30.011 | | E(DIHE)=7.799 E(IMPR)=12.872 E(VDW )=24.442 E(ELEC)=38.156 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=7.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13347.878 E(kin)=7312.070 temperature=301.805 | | Etotal =-20659.948 grad(E)=26.665 E(BOND)=2622.672 E(ANGL)=2069.152 | | E(DIHE)=3951.491 E(IMPR)=458.567 E(VDW )=1150.916 E(ELEC)=-30989.494 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=62.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=270.536 E(kin)=57.892 temperature=2.389 | | Etotal =232.647 grad(E)=0.294 E(BOND)=64.406 E(ANGL)=50.506 | | E(DIHE)=10.449 E(IMPR)=33.141 E(VDW )=49.028 E(ELEC)=170.397 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=8.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13600.283 E(kin)=7239.323 temperature=298.802 | | Etotal =-20839.605 grad(E)=26.395 E(BOND)=2667.858 E(ANGL)=2009.516 | | E(DIHE)=3960.289 E(IMPR)=461.237 E(VDW )=1221.551 E(ELEC)=-31229.551 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=61.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13636.842 E(kin)=7262.276 temperature=299.749 | | Etotal =-20899.117 grad(E)=26.423 E(BOND)=2591.119 E(ANGL)=2036.761 | | E(DIHE)=3967.764 E(IMPR)=447.296 E(VDW )=1216.499 E(ELEC)=-31231.724 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=59.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.983 E(kin)=35.359 temperature=1.459 | | Etotal =41.250 grad(E)=0.117 E(BOND)=48.358 E(ANGL)=22.310 | | E(DIHE)=7.176 E(IMPR)=17.197 E(VDW )=15.604 E(ELEC)=49.057 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=8.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13420.119 E(kin)=7299.622 temperature=301.291 | | Etotal =-20719.740 grad(E)=26.604 E(BOND)=2614.783 E(ANGL)=2061.055 | | E(DIHE)=3955.559 E(IMPR)=455.749 E(VDW )=1167.312 E(ELEC)=-31050.051 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=62.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.817 E(kin)=57.368 temperature=2.368 | | Etotal =227.474 grad(E)=0.281 E(BOND)=62.309 E(ANGL)=47.269 | | E(DIHE)=12.017 E(IMPR)=30.356 E(VDW )=51.673 E(ELEC)=182.701 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=8.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.03789 -0.00444 -0.00398 ang. mom. [amu A/ps] : -46765.77114 138321.10518-304799.15166 kin. ener. [Kcal/mol] : 0.71436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-13987.202 E(kin)=6684.178 temperature=275.888 | | Etotal =-20671.380 grad(E)=26.677 E(BOND)=2623.798 E(ANGL)=2077.433 | | E(DIHE)=3960.289 E(IMPR)=605.605 E(VDW )=1221.551 E(ELEC)=-31229.551 | | E(HARM)=0.000 E(CDIH)=8.415 E(NCS )=0.000 E(NOE )=61.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14809.588 E(kin)=6652.317 temperature=274.573 | | Etotal =-21461.905 grad(E)=25.842 E(BOND)=2537.169 E(ANGL)=1863.846 | | E(DIHE)=3964.547 E(IMPR)=457.398 E(VDW )=1263.539 E(ELEC)=-31633.743 | | E(HARM)=0.000 E(CDIH)=13.497 E(NCS )=0.000 E(NOE )=71.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14488.657 E(kin)=6762.520 temperature=279.122 | | Etotal =-21251.177 grad(E)=26.118 E(BOND)=2530.904 E(ANGL)=1939.598 | | E(DIHE)=3971.287 E(IMPR)=459.235 E(VDW )=1182.412 E(ELEC)=-31408.241 | | E(HARM)=0.000 E(CDIH)=13.934 E(NCS )=0.000 E(NOE )=59.694 | | 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 50 steps ----------------------- | E(kin)+E(total)=272.583 E(kin)=58.899 temperature=2.431 | | Etotal =236.832 grad(E)=0.280 E(BOND)=47.057 E(ANGL)=62.624 | | E(DIHE)=6.766 E(IMPR)=33.488 E(VDW )=29.942 E(ELEC)=133.054 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=5.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1056667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14976.925 E(kin)=6675.364 temperature=275.525 | | Etotal =-21652.289 grad(E)=25.701 E(BOND)=2561.400 E(ANGL)=1841.170 | | E(DIHE)=3979.790 E(IMPR)=439.124 E(VDW )=1299.664 E(ELEC)=-31854.337 | | E(HARM)=0.000 E(CDIH)=12.073 E(NCS )=0.000 E(NOE )=68.827 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14882.838 E(kin)=6683.776 temperature=275.872 | | Etotal =-21566.614 grad(E)=25.771 E(BOND)=2504.050 E(ANGL)=1889.243 | | E(DIHE)=3972.147 E(IMPR)=431.470 E(VDW )=1294.148 E(ELEC)=-31734.237 | | E(HARM)=0.000 E(CDIH)=12.424 E(NCS )=0.000 E(NOE )=64.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.670 E(kin)=30.060 temperature=1.241 | | Etotal =61.522 grad(E)=0.133 E(BOND)=45.978 E(ANGL)=23.520 | | E(DIHE)=7.081 E(IMPR)=11.440 E(VDW )=12.285 E(ELEC)=62.886 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14685.747 E(kin)=6723.148 temperature=277.497 | | Etotal =-21408.895 grad(E)=25.945 E(BOND)=2517.477 E(ANGL)=1914.421 | | E(DIHE)=3971.717 E(IMPR)=445.353 E(VDW )=1238.280 E(ELEC)=-31571.239 | | E(HARM)=0.000 E(CDIH)=13.179 E(NCS )=0.000 E(NOE )=61.917 | | 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 100 steps ----------------------- | E(kin)+E(total)=278.083 E(kin)=61.127 temperature=2.523 | | Etotal =234.120 grad(E)=0.280 E(BOND)=48.420 E(ANGL)=53.586 | | E(DIHE)=6.939 E(IMPR)=28.616 E(VDW )=60.373 E(ELEC)=193.384 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=6.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15070.251 E(kin)=6640.422 temperature=274.082 | | Etotal =-21710.673 grad(E)=25.772 E(BOND)=2548.498 E(ANGL)=1866.794 | | E(DIHE)=3959.295 E(IMPR)=457.572 E(VDW )=1274.784 E(ELEC)=-31879.194 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=50.251 | | 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)=-15049.353 E(kin)=6674.016 temperature=275.469 | | Etotal =-21723.368 grad(E)=25.602 E(BOND)=2480.611 E(ANGL)=1860.812 | | E(DIHE)=3970.906 E(IMPR)=436.858 E(VDW )=1286.524 E(ELEC)=-31831.945 | | E(HARM)=0.000 E(CDIH)=13.345 E(NCS )=0.000 E(NOE )=59.520 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.500 E(kin)=32.813 temperature=1.354 | | Etotal =31.394 grad(E)=0.104 E(BOND)=41.656 E(ANGL)=19.448 | | E(DIHE)=9.800 E(IMPR)=15.531 E(VDW )=12.500 E(ELEC)=35.737 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=5.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14806.949 E(kin)=6706.771 temperature=276.821 | | Etotal =-21513.720 grad(E)=25.830 E(BOND)=2505.188 E(ANGL)=1896.551 | | E(DIHE)=3971.447 E(IMPR)=442.521 E(VDW )=1254.362 E(ELEC)=-31658.141 | | E(HARM)=0.000 E(CDIH)=13.234 E(NCS )=0.000 E(NOE )=61.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.899 E(kin)=58.192 temperature=2.402 | | Etotal =242.583 grad(E)=0.286 E(BOND)=49.431 E(ANGL)=51.759 | | E(DIHE)=8.016 E(IMPR)=25.345 E(VDW )=54.765 E(ELEC)=201.150 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=6.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1062527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15129.591 E(kin)=6669.299 temperature=275.274 | | Etotal =-21798.890 grad(E)=25.421 E(BOND)=2511.959 E(ANGL)=1889.450 | | E(DIHE)=3944.201 E(IMPR)=426.690 E(VDW )=1286.039 E(ELEC)=-31941.176 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=65.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15102.842 E(kin)=6669.961 temperature=275.302 | | Etotal =-21772.803 grad(E)=25.532 E(BOND)=2479.420 E(ANGL)=1849.836 | | E(DIHE)=3961.130 E(IMPR)=432.027 E(VDW )=1318.629 E(ELEC)=-31881.487 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=54.158 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.186 E(kin)=27.441 temperature=1.133 | | Etotal =30.188 grad(E)=0.131 E(BOND)=39.057 E(ANGL)=27.059 | | E(DIHE)=12.011 E(IMPR)=11.925 E(VDW )=18.449 E(ELEC)=47.753 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=4.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14880.922 E(kin)=6697.568 temperature=276.441 | | Etotal =-21578.490 grad(E)=25.756 E(BOND)=2498.746 E(ANGL)=1884.872 | | E(DIHE)=3968.868 E(IMPR)=439.898 E(VDW )=1270.428 E(ELEC)=-31713.977 | | E(HARM)=0.000 E(CDIH)=13.296 E(NCS )=0.000 E(NOE )=59.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.117 E(kin)=54.608 temperature=2.254 | | Etotal =238.639 grad(E)=0.287 E(BOND)=48.357 E(ANGL)=51.005 | | E(DIHE)=10.209 E(IMPR)=23.194 E(VDW )=55.758 E(ELEC)=200.672 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=6.789 | | 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] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.01615 -0.01688 0.01344 ang. mom. [amu A/ps] : -22774.70882 130624.25700 113633.49796 kin. ener. [Kcal/mol] : 0.35289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-15588.325 E(kin)=6056.310 temperature=249.973 | | Etotal =-21644.635 grad(E)=25.819 E(BOND)=2472.619 E(ANGL)=1952.375 | | E(DIHE)=3944.201 E(IMPR)=557.361 E(VDW )=1286.039 E(ELEC)=-31941.176 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=65.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16363.908 E(kin)=6099.622 temperature=251.761 | | Etotal =-22463.530 grad(E)=24.571 E(BOND)=2361.236 E(ANGL)=1756.590 | | E(DIHE)=3961.520 E(IMPR)=406.035 E(VDW )=1357.548 E(ELEC)=-32368.561 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=48.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16047.733 E(kin)=6151.865 temperature=253.917 | | Etotal =-22199.599 grad(E)=24.992 E(BOND)=2390.834 E(ANGL)=1775.426 | | E(DIHE)=3959.047 E(IMPR)=434.458 E(VDW )=1265.455 E(ELEC)=-32095.896 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=57.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.298 E(kin)=48.215 temperature=1.990 | | Etotal =194.924 grad(E)=0.262 E(BOND)=35.845 E(ANGL)=50.965 | | E(DIHE)=6.205 E(IMPR)=23.748 E(VDW )=42.970 E(ELEC)=151.052 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=7.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1065982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16510.983 E(kin)=6100.461 temperature=251.796 | | Etotal =-22611.444 grad(E)=24.584 E(BOND)=2414.851 E(ANGL)=1687.693 | | E(DIHE)=3933.296 E(IMPR)=393.610 E(VDW )=1446.631 E(ELEC)=-32570.587 | | E(HARM)=0.000 E(CDIH)=13.848 E(NCS )=0.000 E(NOE )=69.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16425.458 E(kin)=6075.561 temperature=250.768 | | Etotal =-22501.019 grad(E)=24.644 E(BOND)=2368.967 E(ANGL)=1733.786 | | E(DIHE)=3956.705 E(IMPR)=401.261 E(VDW )=1427.301 E(ELEC)=-32458.869 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=56.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.536 E(kin)=35.504 temperature=1.465 | | Etotal =56.368 grad(E)=0.105 E(BOND)=27.598 E(ANGL)=21.410 | | E(DIHE)=16.327 E(IMPR)=10.075 E(VDW )=20.939 E(ELEC)=51.815 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16236.596 E(kin)=6113.713 temperature=252.343 | | Etotal =-22350.309 grad(E)=24.818 E(BOND)=2379.901 E(ANGL)=1754.606 | | E(DIHE)=3957.876 E(IMPR)=417.860 E(VDW )=1346.378 E(ELEC)=-32277.382 | | E(HARM)=0.000 E(CDIH)=13.453 E(NCS )=0.000 E(NOE )=57.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.110 E(kin)=56.993 temperature=2.352 | | Etotal =208.086 grad(E)=0.265 E(BOND)=33.805 E(ANGL)=44.287 | | E(DIHE)=12.406 E(IMPR)=24.663 E(VDW )=87.698 E(ELEC)=213.748 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=6.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1068283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16643.899 E(kin)=6123.394 temperature=252.742 | | Etotal =-22767.292 grad(E)=24.392 E(BOND)=2365.281 E(ANGL)=1692.866 | | E(DIHE)=3931.173 E(IMPR)=412.318 E(VDW )=1363.320 E(ELEC)=-32605.493 | | E(HARM)=0.000 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=62.542 | | 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)=-16589.087 E(kin)=6073.674 temperature=250.690 | | Etotal =-22662.760 grad(E)=24.469 E(BOND)=2358.430 E(ANGL)=1707.403 | | E(DIHE)=3928.429 E(IMPR)=410.976 E(VDW )=1422.624 E(ELEC)=-32569.382 | | E(HARM)=0.000 E(CDIH)=12.792 E(NCS )=0.000 E(NOE )=65.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.088 E(kin)=27.222 temperature=1.124 | | Etotal =34.675 grad(E)=0.108 E(BOND)=26.371 E(ANGL)=16.691 | | E(DIHE)=8.625 E(IMPR)=10.155 E(VDW )=29.787 E(ELEC)=31.532 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=6.932 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16354.093 E(kin)=6100.367 temperature=251.792 | | Etotal =-22454.459 grad(E)=24.701 E(BOND)=2372.744 E(ANGL)=1738.872 | | E(DIHE)=3948.060 E(IMPR)=415.565 E(VDW )=1371.793 E(ELEC)=-32374.716 | | E(HARM)=0.000 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=59.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=263.075 E(kin)=52.619 temperature=2.172 | | Etotal =225.748 grad(E)=0.279 E(BOND)=33.108 E(ANGL)=43.538 | | E(DIHE)=17.891 E(IMPR)=21.223 E(VDW )=81.945 E(ELEC)=223.020 | | E(HARM)=0.000 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=8.004 | | 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 1071249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16608.188 E(kin)=6047.132 temperature=249.594 | | Etotal =-22655.320 grad(E)=24.360 E(BOND)=2389.761 E(ANGL)=1763.316 | | E(DIHE)=3936.988 E(IMPR)=392.890 E(VDW )=1539.570 E(ELEC)=-32749.936 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=59.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16640.031 E(kin)=6050.789 temperature=249.745 | | Etotal =-22690.820 grad(E)=24.355 E(BOND)=2352.505 E(ANGL)=1722.096 | | E(DIHE)=3939.556 E(IMPR)=392.957 E(VDW )=1473.280 E(ELEC)=-32642.937 | | E(HARM)=0.000 E(CDIH)=13.700 E(NCS )=0.000 E(NOE )=58.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.300 E(kin)=27.779 temperature=1.147 | | Etotal =44.123 grad(E)=0.105 E(BOND)=33.843 E(ANGL)=23.214 | | E(DIHE)=7.153 E(IMPR)=14.108 E(VDW )=61.594 E(ELEC)=67.951 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=3.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16425.577 E(kin)=6087.972 temperature=251.280 | | Etotal =-22513.549 grad(E)=24.615 E(BOND)=2367.684 E(ANGL)=1734.678 | | E(DIHE)=3945.934 E(IMPR)=409.913 E(VDW )=1397.165 E(ELEC)=-32441.771 | | E(HARM)=0.000 E(CDIH)=13.350 E(NCS )=0.000 E(NOE )=59.498 | | 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 200 steps ----------------------- | E(kin)+E(total)=259.900 E(kin)=52.253 temperature=2.157 | | Etotal =221.773 grad(E)=0.289 E(BOND)=34.427 E(ANGL)=40.115 | | E(DIHE)=16.322 E(IMPR)=21.986 E(VDW )=88.971 E(ELEC)=227.919 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=7.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.01836 0.01554 -0.01225 ang. mom. [amu A/ps] : 118061.06508 131407.80638 59276.97676 kin. ener. [Kcal/mol] : 0.35393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-17010.406 E(kin)=5497.615 temperature=226.913 | | Etotal =-22508.021 grad(E)=24.992 E(BOND)=2352.203 E(ANGL)=1825.928 | | E(DIHE)=3936.988 E(IMPR)=515.134 E(VDW )=1539.570 E(ELEC)=-32749.936 | | E(HARM)=0.000 E(CDIH)=12.467 E(NCS )=0.000 E(NOE )=59.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1073595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17838.546 E(kin)=5468.116 temperature=225.696 | | Etotal =-23306.662 grad(E)=23.834 E(BOND)=2230.791 E(ANGL)=1628.335 | | E(DIHE)=3916.447 E(IMPR)=405.606 E(VDW )=1538.561 E(ELEC)=-33092.302 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=48.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17508.453 E(kin)=5551.378 temperature=229.132 | | Etotal =-23059.832 grad(E)=24.205 E(BOND)=2246.399 E(ANGL)=1662.795 | | E(DIHE)=3931.771 E(IMPR)=401.025 E(VDW )=1509.127 E(ELEC)=-32877.888 | | E(HARM)=0.000 E(CDIH)=13.697 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)=244.221 E(kin)=52.801 temperature=2.179 | | Etotal =208.436 grad(E)=0.336 E(BOND)=48.652 E(ANGL)=51.676 | | E(DIHE)=8.454 E(IMPR)=18.297 E(VDW )=24.942 E(ELEC)=115.565 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=4.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1075401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17920.864 E(kin)=5501.801 temperature=227.086 | | Etotal =-23422.665 grad(E)=23.697 E(BOND)=2225.414 E(ANGL)=1597.949 | | E(DIHE)=3905.040 E(IMPR)=370.195 E(VDW )=1587.208 E(ELEC)=-33188.109 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=67.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17869.241 E(kin)=5462.043 temperature=225.445 | | Etotal =-23331.284 grad(E)=23.820 E(BOND)=2224.078 E(ANGL)=1617.116 | | E(DIHE)=3918.538 E(IMPR)=384.841 E(VDW )=1584.070 E(ELEC)=-33128.651 | | E(HARM)=0.000 E(CDIH)=11.302 E(NCS )=0.000 E(NOE )=57.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.835 E(kin)=29.926 temperature=1.235 | | Etotal =37.568 grad(E)=0.144 E(BOND)=37.607 E(ANGL)=21.461 | | E(DIHE)=7.520 E(IMPR)=12.702 E(VDW )=27.525 E(ELEC)=38.397 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17688.847 E(kin)=5506.711 temperature=227.289 | | Etotal =-23195.558 grad(E)=24.013 E(BOND)=2235.238 E(ANGL)=1639.955 | | E(DIHE)=3925.154 E(IMPR)=392.933 E(VDW )=1546.598 E(ELEC)=-33003.269 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=55.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.083 E(kin)=61.943 temperature=2.557 | | Etotal =202.114 grad(E)=0.322 E(BOND)=44.891 E(ANGL)=45.685 | | E(DIHE)=10.382 E(IMPR)=17.708 E(VDW )=45.760 E(ELEC)=152.103 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=5.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1077001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18054.785 E(kin)=5494.419 temperature=226.781 | | Etotal =-23549.204 grad(E)=23.742 E(BOND)=2240.592 E(ANGL)=1606.132 | | E(DIHE)=3932.206 E(IMPR)=373.582 E(VDW )=1615.616 E(ELEC)=-33393.305 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=63.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17984.844 E(kin)=5468.644 temperature=225.717 | | Etotal =-23453.487 grad(E)=23.690 E(BOND)=2204.720 E(ANGL)=1595.329 | | E(DIHE)=3922.334 E(IMPR)=376.232 E(VDW )=1617.341 E(ELEC)=-33246.002 | | E(HARM)=0.000 E(CDIH)=14.094 E(NCS )=0.000 E(NOE )=62.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.475 E(kin)=30.177 temperature=1.246 | | Etotal =45.172 grad(E)=0.140 E(BOND)=28.981 E(ANGL)=27.285 | | E(DIHE)=11.634 E(IMPR)=11.178 E(VDW )=14.311 E(ELEC)=59.503 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17787.513 E(kin)=5494.022 temperature=226.765 | | Etotal =-23281.534 grad(E)=23.905 E(BOND)=2225.066 E(ANGL)=1625.080 | | E(DIHE)=3924.214 E(IMPR)=387.366 E(VDW )=1570.179 E(ELEC)=-33084.180 | | E(HARM)=0.000 E(CDIH)=13.031 E(NCS )=0.000 E(NOE )=57.710 | | 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 150 steps ----------------------- | E(kin)+E(total)=247.898 E(kin)=56.423 temperature=2.329 | | Etotal =206.634 grad(E)=0.315 E(BOND)=42.783 E(ANGL)=45.630 | | E(DIHE)=10.897 E(IMPR)=17.682 E(VDW )=50.758 E(ELEC)=172.328 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=6.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18099.440 E(kin)=5441.575 temperature=224.600 | | Etotal =-23541.015 grad(E)=23.761 E(BOND)=2248.710 E(ANGL)=1606.129 | | E(DIHE)=3936.131 E(IMPR)=393.841 E(VDW )=1681.114 E(ELEC)=-33472.269 | | E(HARM)=0.000 E(CDIH)=10.839 E(NCS )=0.000 E(NOE )=54.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18112.000 E(kin)=5455.496 temperature=225.175 | | Etotal =-23567.496 grad(E)=23.552 E(BOND)=2203.262 E(ANGL)=1583.630 | | E(DIHE)=3930.132 E(IMPR)=372.642 E(VDW )=1627.781 E(ELEC)=-33352.522 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=56.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.764 E(kin)=29.199 temperature=1.205 | | Etotal =31.539 grad(E)=0.131 E(BOND)=27.712 E(ANGL)=22.616 | | E(DIHE)=5.962 E(IMPR)=10.289 E(VDW )=42.905 E(ELEC)=48.766 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=3.669 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17868.634 E(kin)=5484.390 temperature=226.367 | | Etotal =-23353.025 grad(E)=23.817 E(BOND)=2219.615 E(ANGL)=1614.718 | | E(DIHE)=3925.694 E(IMPR)=383.685 E(VDW )=1584.580 E(ELEC)=-33151.266 | | E(HARM)=0.000 E(CDIH)=12.581 E(NCS )=0.000 E(NOE )=57.370 | | 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 200 steps ----------------------- | E(kin)+E(total)=256.831 E(kin)=53.657 temperature=2.215 | | Etotal =218.184 grad(E)=0.319 E(BOND)=40.668 E(ANGL)=44.851 | | E(DIHE)=10.223 E(IMPR)=17.367 E(VDW )=54.905 E(ELEC)=190.706 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=6.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.01171 0.01432 -0.03268 ang. mom. [amu A/ps] : -69677.41614 64079.10308 -92467.39962 kin. ener. [Kcal/mol] : 0.68504 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-18660.548 E(kin)=4831.069 temperature=199.402 | | Etotal =-23491.616 grad(E)=23.915 E(BOND)=2215.060 E(ANGL)=1660.955 | | E(DIHE)=3936.131 E(IMPR)=422.063 E(VDW )=1681.114 E(ELEC)=-33472.269 | | E(HARM)=0.000 E(CDIH)=10.839 E(NCS )=0.000 E(NOE )=54.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19367.911 E(kin)=4868.128 temperature=200.931 | | Etotal =-24236.039 grad(E)=22.682 E(BOND)=2091.599 E(ANGL)=1449.157 | | E(DIHE)=3931.264 E(IMPR)=345.246 E(VDW )=1661.519 E(ELEC)=-33789.580 | | E(HARM)=0.000 E(CDIH)=11.683 E(NCS )=0.000 E(NOE )=63.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19080.261 E(kin)=4932.525 temperature=203.589 | | Etotal =-24012.786 grad(E)=22.883 E(BOND)=2125.309 E(ANGL)=1502.395 | | E(DIHE)=3921.591 E(IMPR)=359.816 E(VDW )=1636.775 E(ELEC)=-33630.607 | | E(HARM)=0.000 E(CDIH)=11.534 E(NCS )=0.000 E(NOE )=60.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.673 E(kin)=43.392 temperature=1.791 | | Etotal =196.887 grad(E)=0.323 E(BOND)=50.676 E(ANGL)=44.228 | | E(DIHE)=4.995 E(IMPR)=15.953 E(VDW )=24.333 E(ELEC)=128.865 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19518.504 E(kin)=4826.594 temperature=199.217 | | Etotal =-24345.098 grad(E)=22.591 E(BOND)=2057.204 E(ANGL)=1414.265 | | E(DIHE)=3920.562 E(IMPR)=366.559 E(VDW )=1662.510 E(ELEC)=-33834.400 | | E(HARM)=0.000 E(CDIH)=12.838 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)=-19456.788 E(kin)=4862.675 temperature=200.706 | | Etotal =-24319.463 grad(E)=22.483 E(BOND)=2081.950 E(ANGL)=1446.963 | | E(DIHE)=3920.569 E(IMPR)=345.217 E(VDW )=1693.806 E(ELEC)=-33872.954 | | E(HARM)=0.000 E(CDIH)=11.831 E(NCS )=0.000 E(NOE )=53.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.324 E(kin)=25.259 temperature=1.043 | | Etotal =54.375 grad(E)=0.133 E(BOND)=50.284 E(ANGL)=24.420 | | E(DIHE)=5.558 E(IMPR)=12.021 E(VDW )=11.459 E(ELEC)=58.903 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=5.915 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-19268.525 E(kin)=4897.600 temperature=202.148 | | Etotal =-24166.124 grad(E)=22.683 E(BOND)=2103.629 E(ANGL)=1474.679 | | E(DIHE)=3921.080 E(IMPR)=352.516 E(VDW )=1665.291 E(ELEC)=-33751.780 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=56.778 | | 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 100 steps ----------------------- | E(kin)+E(total)=248.307 E(kin)=49.802 temperature=2.056 | | Etotal =210.649 grad(E)=0.318 E(BOND)=54.939 E(ANGL)=45.215 | | E(DIHE)=5.308 E(IMPR)=15.899 E(VDW )=34.275 E(ELEC)=157.229 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=5.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19478.480 E(kin)=4934.595 temperature=203.675 | | Etotal =-24413.075 grad(E)=22.270 E(BOND)=2058.327 E(ANGL)=1401.201 | | E(DIHE)=3930.427 E(IMPR)=363.657 E(VDW )=1730.657 E(ELEC)=-33957.503 | | E(HARM)=0.000 E(CDIH)=11.288 E(NCS )=0.000 E(NOE )=48.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19502.740 E(kin)=4842.909 temperature=199.890 | | Etotal =-24345.650 grad(E)=22.428 E(BOND)=2078.462 E(ANGL)=1443.826 | | E(DIHE)=3916.161 E(IMPR)=355.338 E(VDW )=1725.484 E(ELEC)=-33929.558 | | E(HARM)=0.000 E(CDIH)=11.125 E(NCS )=0.000 E(NOE )=53.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.198 E(kin)=26.412 temperature=1.090 | | Etotal =28.753 grad(E)=0.142 E(BOND)=52.503 E(ANGL)=21.801 | | E(DIHE)=6.882 E(IMPR)=11.662 E(VDW )=40.021 E(ELEC)=63.641 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=3.622 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19346.597 E(kin)=4879.370 temperature=201.395 | | Etotal =-24225.966 grad(E)=22.598 E(BOND)=2095.240 E(ANGL)=1464.395 | | E(DIHE)=3919.440 E(IMPR)=353.457 E(VDW )=1685.355 E(ELEC)=-33811.040 | | E(HARM)=0.000 E(CDIH)=11.497 E(NCS )=0.000 E(NOE )=55.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.023 E(kin)=50.504 temperature=2.085 | | Etotal =192.405 grad(E)=0.298 E(BOND)=55.424 E(ANGL)=41.628 | | E(DIHE)=6.321 E(IMPR)=14.684 E(VDW )=46.068 E(ELEC)=157.652 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=5.320 | | 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 1089005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19566.021 E(kin)=4868.831 temperature=200.960 | | Etotal =-24434.852 grad(E)=22.295 E(BOND)=2088.932 E(ANGL)=1485.815 | | E(DIHE)=3926.046 E(IMPR)=341.389 E(VDW )=1732.266 E(ELEC)=-34074.402 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=55.401 | | 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)=-19558.604 E(kin)=4855.209 temperature=200.398 | | Etotal =-24413.813 grad(E)=22.356 E(BOND)=2073.333 E(ANGL)=1448.959 | | E(DIHE)=3929.232 E(IMPR)=343.927 E(VDW )=1748.464 E(ELEC)=-34018.298 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=49.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.940 E(kin)=31.683 temperature=1.308 | | Etotal =32.213 grad(E)=0.126 E(BOND)=48.187 E(ANGL)=29.195 | | E(DIHE)=5.289 E(IMPR)=10.797 E(VDW )=16.842 E(ELEC)=57.080 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=6.861 | | E(COUP)=0.000 E(CARB)=0.000 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)=-19399.598 E(kin)=4873.330 temperature=201.146 | | Etotal =-24272.928 grad(E)=22.537 E(BOND)=2089.764 E(ANGL)=1460.536 | | E(DIHE)=3921.888 E(IMPR)=351.075 E(VDW )=1701.132 E(ELEC)=-33862.854 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=54.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.571 E(kin)=47.680 temperature=1.968 | | Etotal =186.119 grad(E)=0.285 E(BOND)=54.538 E(ANGL)=39.465 | | E(DIHE)=7.412 E(IMPR)=14.418 E(VDW )=49.085 E(ELEC)=165.859 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=6.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.01689 -0.00937 -0.02018 ang. mom. [amu A/ps] :-175996.72622 -25430.13942 236011.91912 kin. ener. [Kcal/mol] : 0.37895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-20160.322 E(kin)=4237.668 temperature=174.909 | | Etotal =-24397.990 grad(E)=22.375 E(BOND)=2058.985 E(ANGL)=1538.644 | | E(DIHE)=3926.046 E(IMPR)=355.370 E(VDW )=1732.266 E(ELEC)=-34074.402 | | E(HARM)=0.000 E(CDIH)=9.702 E(NCS )=0.000 E(NOE )=55.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20814.434 E(kin)=4298.040 temperature=177.401 | | Etotal =-25112.473 grad(E)=21.070 E(BOND)=1937.117 E(ANGL)=1305.618 | | E(DIHE)=3933.690 E(IMPR)=332.220 E(VDW )=1766.303 E(ELEC)=-34446.773 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=51.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20556.815 E(kin)=4320.548 temperature=178.330 | | Etotal =-24877.362 grad(E)=21.439 E(BOND)=1985.926 E(ANGL)=1347.956 | | E(DIHE)=3933.398 E(IMPR)=314.908 E(VDW )=1737.873 E(ELEC)=-34261.446 | | E(HARM)=0.000 E(CDIH)=10.649 E(NCS )=0.000 E(NOE )=53.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.354 E(kin)=38.975 temperature=1.609 | | Etotal =175.807 grad(E)=0.277 E(BOND)=44.993 E(ANGL)=46.173 | | E(DIHE)=5.465 E(IMPR)=9.952 E(VDW )=21.387 E(ELEC)=112.932 | | E(HARM)=0.000 E(CDIH)=2.304 E(NCS )=0.000 E(NOE )=3.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1091638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20910.518 E(kin)=4254.698 temperature=175.612 | | Etotal =-25165.216 grad(E)=21.073 E(BOND)=1944.765 E(ANGL)=1284.045 | | E(DIHE)=3925.614 E(IMPR)=315.048 E(VDW )=1808.278 E(ELEC)=-34502.010 | | E(HARM)=0.000 E(CDIH)=11.364 E(NCS )=0.000 E(NOE )=47.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20863.501 E(kin)=4250.517 temperature=175.439 | | Etotal =-25114.018 grad(E)=21.102 E(BOND)=1964.219 E(ANGL)=1307.430 | | E(DIHE)=3927.933 E(IMPR)=315.583 E(VDW )=1811.620 E(ELEC)=-34504.260 | | E(HARM)=0.000 E(CDIH)=11.967 E(NCS )=0.000 E(NOE )=51.489 | | 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)=26.537 E(kin)=20.744 temperature=0.856 | | Etotal =34.035 grad(E)=0.111 E(BOND)=25.093 E(ANGL)=15.856 | | E(DIHE)=6.404 E(IMPR)=11.201 E(VDW )=28.407 E(ELEC)=34.108 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=3.079 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20710.158 E(kin)=4285.532 temperature=176.885 | | Etotal =-24995.690 grad(E)=21.271 E(BOND)=1975.072 E(ANGL)=1327.693 | | E(DIHE)=3930.666 E(IMPR)=315.245 E(VDW )=1774.746 E(ELEC)=-34382.853 | | E(HARM)=0.000 E(CDIH)=11.308 E(NCS )=0.000 E(NOE )=52.431 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.051 E(kin)=46.912 temperature=1.936 | | Etotal =173.305 grad(E)=0.270 E(BOND)=38.011 E(ANGL)=40.028 | | E(DIHE)=6.550 E(IMPR)=10.600 E(VDW )=44.630 E(ELEC)=147.303 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=3.593 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1091937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20922.873 E(kin)=4225.164 temperature=174.393 | | Etotal =-25148.037 grad(E)=20.919 E(BOND)=1912.715 E(ANGL)=1304.305 | | E(DIHE)=3946.646 E(IMPR)=296.549 E(VDW )=1844.197 E(ELEC)=-34520.922 | | E(HARM)=0.000 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=57.672 | | 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)=-20929.098 E(kin)=4240.001 temperature=175.005 | | Etotal =-25169.099 grad(E)=21.029 E(BOND)=1951.790 E(ANGL)=1299.523 | | E(DIHE)=3929.642 E(IMPR)=300.692 E(VDW )=1842.225 E(ELEC)=-34553.695 | | E(HARM)=0.000 E(CDIH)=9.791 E(NCS )=0.000 E(NOE )=50.933 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.886 E(kin)=21.552 temperature=0.890 | | Etotal =21.806 grad(E)=0.094 E(BOND)=27.209 E(ANGL)=18.778 | | E(DIHE)=6.282 E(IMPR)=11.204 E(VDW )=25.753 E(ELEC)=36.090 | | E(HARM)=0.000 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20783.138 E(kin)=4270.355 temperature=176.258 | | Etotal =-25053.493 grad(E)=21.190 E(BOND)=1967.312 E(ANGL)=1318.303 | | E(DIHE)=3930.325 E(IMPR)=310.394 E(VDW )=1797.239 E(ELEC)=-34439.800 | | E(HARM)=0.000 E(CDIH)=10.802 E(NCS )=0.000 E(NOE )=51.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.965 E(kin)=45.637 temperature=1.884 | | Etotal =163.903 grad(E)=0.254 E(BOND)=36.475 E(ANGL)=36.906 | | E(DIHE)=6.480 E(IMPR)=12.799 E(VDW )=50.605 E(ELEC)=146.238 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=3.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20927.439 E(kin)=4257.110 temperature=175.712 | | Etotal =-25184.549 grad(E)=20.976 E(BOND)=1938.065 E(ANGL)=1303.954 | | E(DIHE)=3942.125 E(IMPR)=306.131 E(VDW )=1870.936 E(ELEC)=-34611.801 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=55.426 | | 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)=-20915.595 E(kin)=4241.628 temperature=175.073 | | Etotal =-25157.224 grad(E)=21.049 E(BOND)=1959.921 E(ANGL)=1298.205 | | E(DIHE)=3939.393 E(IMPR)=311.826 E(VDW )=1816.646 E(ELEC)=-34548.416 | | E(HARM)=0.000 E(CDIH)=9.787 E(NCS )=0.000 E(NOE )=55.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.397 E(kin)=17.298 temperature=0.714 | | Etotal =19.370 grad(E)=0.099 E(BOND)=28.656 E(ANGL)=20.668 | | E(DIHE)=4.805 E(IMPR)=13.201 E(VDW )=21.561 E(ELEC)=37.559 | | E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=3.704 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-20816.252 E(kin)=4263.174 temperature=175.962 | | Etotal =-25079.426 grad(E)=21.155 E(BOND)=1965.464 E(ANGL)=1313.279 | | E(DIHE)=3932.592 E(IMPR)=310.752 E(VDW )=1802.091 E(ELEC)=-34466.954 | | E(HARM)=0.000 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=52.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.308 E(kin)=42.327 temperature=1.747 | | Etotal =149.196 grad(E)=0.234 E(BOND)=34.834 E(ANGL)=34.700 | | E(DIHE)=7.259 E(IMPR)=12.916 E(VDW )=45.907 E(ELEC)=136.396 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.00364 -0.00183 -0.01509 ang. mom. [amu A/ps] :-277458.17241-119390.61791 -86049.47816 kin. ener. [Kcal/mol] : 0.11864 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-21477.674 E(kin)=3663.305 temperature=151.202 | | Etotal =-25140.978 grad(E)=21.122 E(BOND)=1923.287 E(ANGL)=1351.735 | | E(DIHE)=3942.125 E(IMPR)=316.699 E(VDW )=1870.936 E(ELEC)=-34611.801 | | E(HARM)=0.000 E(CDIH)=10.615 E(NCS )=0.000 E(NOE )=55.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097114 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22162.162 E(kin)=3662.715 temperature=151.178 | | Etotal =-25824.876 grad(E)=19.657 E(BOND)=1816.620 E(ANGL)=1127.287 | | E(DIHE)=3929.772 E(IMPR)=282.374 E(VDW )=1848.710 E(ELEC)=-34894.413 | | E(HARM)=0.000 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=54.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21879.527 E(kin)=3716.905 temperature=153.415 | | Etotal =-25596.432 grad(E)=20.154 E(BOND)=1842.594 E(ANGL)=1212.677 | | E(DIHE)=3931.200 E(IMPR)=292.410 E(VDW )=1800.128 E(ELEC)=-34734.696 | | E(HARM)=0.000 E(CDIH)=9.455 E(NCS )=0.000 E(NOE )=49.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=205.936 E(kin)=36.870 temperature=1.522 | | Etotal =181.112 grad(E)=0.309 E(BOND)=32.455 E(ANGL)=51.778 | | E(DIHE)=12.265 E(IMPR)=7.918 E(VDW )=31.121 E(ELEC)=81.864 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=4.629 | | 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 1097357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22272.616 E(kin)=3647.758 temperature=150.561 | | Etotal =-25920.374 grad(E)=19.618 E(BOND)=1837.010 E(ANGL)=1156.275 | | E(DIHE)=3927.400 E(IMPR)=297.315 E(VDW )=2017.557 E(ELEC)=-35210.515 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=47.364 | | 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)=-22199.677 E(kin)=3647.510 temperature=150.550 | | Etotal =-25847.187 grad(E)=19.758 E(BOND)=1809.943 E(ANGL)=1166.198 | | E(DIHE)=3927.576 E(IMPR)=282.094 E(VDW )=1942.422 E(ELEC)=-35035.769 | | E(HARM)=0.000 E(CDIH)=10.135 E(NCS )=0.000 E(NOE )=50.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.249 E(kin)=22.291 temperature=0.920 | | Etotal =44.734 grad(E)=0.185 E(BOND)=21.143 E(ANGL)=20.142 | | E(DIHE)=6.628 E(IMPR)=8.482 E(VDW )=38.916 E(ELEC)=80.573 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=2.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22039.602 E(kin)=3682.207 temperature=151.983 | | Etotal =-25721.809 grad(E)=19.956 E(BOND)=1826.269 E(ANGL)=1189.437 | | E(DIHE)=3929.388 E(IMPR)=287.252 E(VDW )=1871.275 E(ELEC)=-34885.232 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=50.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.598 E(kin)=46.174 temperature=1.906 | | Etotal =181.991 grad(E)=0.323 E(BOND)=31.886 E(ANGL)=45.644 | | E(DIHE)=10.023 E(IMPR)=9.691 E(VDW )=79.394 E(ELEC)=171.050 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=3.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22354.486 E(kin)=3651.278 temperature=150.706 | | Etotal =-26005.764 grad(E)=19.621 E(BOND)=1819.501 E(ANGL)=1172.669 | | E(DIHE)=3914.333 E(IMPR)=272.041 E(VDW )=1982.060 E(ELEC)=-35225.854 | | E(HARM)=0.000 E(CDIH)=11.080 E(NCS )=0.000 E(NOE )=48.406 | | 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)=-22311.178 E(kin)=3644.916 temperature=150.443 | | Etotal =-25956.094 grad(E)=19.595 E(BOND)=1806.277 E(ANGL)=1160.945 | | E(DIHE)=3922.579 E(IMPR)=275.416 E(VDW )=2001.546 E(ELEC)=-35181.896 | | E(HARM)=0.000 E(CDIH)=9.907 E(NCS )=0.000 E(NOE )=49.133 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.491 E(kin)=18.139 temperature=0.749 | | Etotal =30.894 grad(E)=0.135 E(BOND)=22.561 E(ANGL)=14.320 | | E(DIHE)=6.080 E(IMPR)=7.415 E(VDW )=21.985 E(ELEC)=23.768 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=3.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22130.127 E(kin)=3669.777 temperature=151.469 | | Etotal =-25799.904 grad(E)=19.836 E(BOND)=1819.605 E(ANGL)=1179.940 | | E(DIHE)=3927.118 E(IMPR)=283.306 E(VDW )=1914.698 E(ELEC)=-34984.120 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=49.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.407 E(kin)=42.896 temperature=1.771 | | Etotal =186.001 grad(E)=0.323 E(BOND)=30.599 E(ANGL)=40.468 | | E(DIHE)=9.466 E(IMPR)=10.586 E(VDW )=90.192 E(ELEC)=198.119 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=3.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1101480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22416.896 E(kin)=3653.953 temperature=150.816 | | Etotal =-26070.849 grad(E)=19.271 E(BOND)=1835.891 E(ANGL)=1160.518 | | E(DIHE)=3914.586 E(IMPR)=294.677 E(VDW )=2023.432 E(ELEC)=-35353.924 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=44.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22382.205 E(kin)=3641.211 temperature=150.290 | | Etotal =-26023.416 grad(E)=19.485 E(BOND)=1800.170 E(ANGL)=1160.666 | | E(DIHE)=3912.236 E(IMPR)=273.982 E(VDW )=2002.767 E(ELEC)=-35229.709 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=46.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.989 E(kin)=20.296 temperature=0.838 | | Etotal =33.447 grad(E)=0.134 E(BOND)=20.828 E(ANGL)=19.325 | | E(DIHE)=6.949 E(IMPR)=8.784 E(VDW )=32.288 E(ELEC)=80.062 | | E(HARM)=0.000 E(CDIH)=1.221 E(NCS )=0.000 E(NOE )=2.312 | | 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)=-22193.147 E(kin)=3662.635 temperature=151.175 | | Etotal =-25855.782 grad(E)=19.748 E(BOND)=1814.746 E(ANGL)=1175.121 | | E(DIHE)=3923.398 E(IMPR)=280.975 E(VDW )=1936.715 E(ELEC)=-35045.517 | | E(HARM)=0.000 E(CDIH)=9.786 E(NCS )=0.000 E(NOE )=48.993 | | 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 200 steps ----------------------- | E(kin)+E(total)=219.517 E(kin)=40.448 temperature=1.669 | | Etotal =188.664 grad(E)=0.325 E(BOND)=29.690 E(ANGL)=37.300 | | E(DIHE)=10.991 E(IMPR)=10.938 E(VDW )=88.407 E(ELEC)=205.791 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=3.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.00519 -0.00908 0.01146 ang. mom. [amu A/ps] : 13166.56021 61337.58295 40718.20980 kin. ener. [Kcal/mol] : 0.11692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-23007.654 E(kin)=3010.109 temperature=124.242 | | Etotal =-26017.763 grad(E)=19.464 E(BOND)=1835.891 E(ANGL)=1205.947 | | E(DIHE)=3914.586 E(IMPR)=302.334 E(VDW )=2023.432 E(ELEC)=-35353.924 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=44.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1104000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23565.978 E(kin)=3069.859 temperature=126.708 | | Etotal =-26635.836 grad(E)=18.231 E(BOND)=1717.542 E(ANGL)=1019.026 | | E(DIHE)=3922.724 E(IMPR)=248.587 E(VDW )=2076.419 E(ELEC)=-35679.062 | | E(HARM)=0.000 E(CDIH)=7.490 E(NCS )=0.000 E(NOE )=51.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23357.854 E(kin)=3097.819 temperature=127.862 | | Etotal =-26455.673 grad(E)=18.353 E(BOND)=1707.188 E(ANGL)=1054.291 | | E(DIHE)=3922.395 E(IMPR)=257.820 E(VDW )=2005.946 E(ELEC)=-35460.012 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=47.374 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.873 E(kin)=42.860 temperature=1.769 | | Etotal =146.416 grad(E)=0.355 E(BOND)=31.123 E(ANGL)=44.848 | | E(DIHE)=3.906 E(IMPR)=13.531 E(VDW )=45.210 E(ELEC)=114.541 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=3.639 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1104657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23665.701 E(kin)=3064.684 temperature=126.494 | | Etotal =-26730.385 grad(E)=17.689 E(BOND)=1680.102 E(ANGL)=990.576 | | E(DIHE)=3924.845 E(IMPR)=252.428 E(VDW )=2133.655 E(ELEC)=-35778.290 | | E(HARM)=0.000 E(CDIH)=6.881 E(NCS )=0.000 E(NOE )=59.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23621.208 E(kin)=3039.818 temperature=125.468 | | Etotal =-26661.026 grad(E)=17.974 E(BOND)=1686.087 E(ANGL)=1018.176 | | E(DIHE)=3922.396 E(IMPR)=247.220 E(VDW )=2129.825 E(ELEC)=-35725.350 | | E(HARM)=0.000 E(CDIH)=8.201 E(NCS )=0.000 E(NOE )=52.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.422 E(kin)=24.797 temperature=1.023 | | Etotal =30.335 grad(E)=0.199 E(BOND)=25.829 E(ANGL)=18.441 | | E(DIHE)=4.381 E(IMPR)=5.625 E(VDW )=32.845 E(ELEC)=50.934 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=2.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23489.531 E(kin)=3068.819 temperature=126.665 | | Etotal =-26558.350 grad(E)=18.163 E(BOND)=1696.638 E(ANGL)=1036.233 | | E(DIHE)=3922.396 E(IMPR)=252.520 E(VDW )=2067.886 E(ELEC)=-35592.681 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=49.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.092 E(kin)=45.464 temperature=1.877 | | Etotal =147.382 grad(E)=0.344 E(BOND)=30.482 E(ANGL)=38.753 | | E(DIHE)=4.151 E(IMPR)=11.638 E(VDW )=73.470 E(ELEC)=159.555 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=4.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23694.999 E(kin)=3057.913 temperature=126.215 | | Etotal =-26752.912 grad(E)=17.657 E(BOND)=1677.723 E(ANGL)=1000.477 | | E(DIHE)=3915.274 E(IMPR)=246.630 E(VDW )=2066.090 E(ELEC)=-35719.443 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=49.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23681.770 E(kin)=3031.649 temperature=125.131 | | Etotal =-26713.419 grad(E)=17.877 E(BOND)=1673.752 E(ANGL)=1005.350 | | E(DIHE)=3925.464 E(IMPR)=248.335 E(VDW )=2090.501 E(ELEC)=-35712.941 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=47.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.635 E(kin)=19.080 temperature=0.788 | | Etotal =21.588 grad(E)=0.171 E(BOND)=25.670 E(ANGL)=15.366 | | E(DIHE)=6.151 E(IMPR)=7.101 E(VDW )=21.791 E(ELEC)=33.892 | | E(HARM)=0.000 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23553.611 E(kin)=3056.429 temperature=126.154 | | Etotal =-26610.039 grad(E)=18.068 E(BOND)=1689.009 E(ANGL)=1025.939 | | E(DIHE)=3923.418 E(IMPR)=251.125 E(VDW )=2075.424 E(ELEC)=-35632.768 | | E(HARM)=0.000 E(CDIH)=8.784 E(NCS )=0.000 E(NOE )=49.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.836 E(kin)=42.501 temperature=1.754 | | Etotal =141.351 grad(E)=0.327 E(BOND)=30.911 E(ANGL)=35.942 | | E(DIHE)=5.117 E(IMPR)=10.535 E(VDW )=62.213 E(ELEC)=143.418 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1108588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23684.661 E(kin)=3036.880 temperature=125.347 | | Etotal =-26721.541 grad(E)=17.701 E(BOND)=1672.300 E(ANGL)=1033.659 | | E(DIHE)=3915.750 E(IMPR)=247.978 E(VDW )=2164.779 E(ELEC)=-35812.880 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=47.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23697.700 E(kin)=3026.664 temperature=124.925 | | Etotal =-26724.365 grad(E)=17.858 E(BOND)=1680.153 E(ANGL)=1016.723 | | E(DIHE)=3914.580 E(IMPR)=245.699 E(VDW )=2109.743 E(ELEC)=-35748.106 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=48.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.173 E(kin)=13.855 temperature=0.572 | | Etotal =15.874 grad(E)=0.142 E(BOND)=21.410 E(ANGL)=15.670 | | E(DIHE)=5.814 E(IMPR)=4.605 E(VDW )=26.266 E(ELEC)=34.284 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.364 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23589.633 E(kin)=3048.987 temperature=125.846 | | Etotal =-26638.621 grad(E)=18.015 E(BOND)=1686.795 E(ANGL)=1023.635 | | E(DIHE)=3921.209 E(IMPR)=249.768 E(VDW )=2084.004 E(ELEC)=-35661.603 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=48.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.184 E(kin)=39.609 temperature=1.635 | | Etotal =132.282 grad(E)=0.306 E(BOND)=29.085 E(ANGL)=32.345 | | E(DIHE)=6.538 E(IMPR)=9.699 E(VDW )=57.412 E(ELEC)=134.962 | | E(HARM)=0.000 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=4.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.00520 -0.01487 0.02179 ang. mom. [amu A/ps] : -49866.22131 67067.27144-159550.90818 kin. ener. [Kcal/mol] : 0.35123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-24258.050 E(kin)=2426.620 temperature=100.158 | | Etotal =-26684.671 grad(E)=17.836 E(BOND)=1672.300 E(ANGL)=1070.530 | | E(DIHE)=3915.750 E(IMPR)=247.978 E(VDW )=2164.779 E(ELEC)=-35812.880 | | E(HARM)=0.000 E(CDIH)=9.048 E(NCS )=0.000 E(NOE )=47.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24942.842 E(kin)=2479.368 temperature=102.336 | | Etotal =-27422.210 grad(E)=15.943 E(BOND)=1523.967 E(ANGL)=873.760 | | E(DIHE)=3907.725 E(IMPR)=231.931 E(VDW )=2158.610 E(ELEC)=-36173.294 | | E(HARM)=0.000 E(CDIH)=10.137 E(NCS )=0.000 E(NOE )=44.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24669.681 E(kin)=2506.767 temperature=103.466 | | Etotal =-27176.448 grad(E)=16.568 E(BOND)=1560.114 E(ANGL)=920.287 | | E(DIHE)=3905.646 E(IMPR)=231.729 E(VDW )=2097.081 E(ELEC)=-35949.430 | | E(HARM)=0.000 E(CDIH)=9.270 E(NCS )=0.000 E(NOE )=48.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=204.470 E(kin)=37.625 temperature=1.553 | | Etotal =175.092 grad(E)=0.353 E(BOND)=33.909 E(ANGL)=38.337 | | E(DIHE)=6.064 E(IMPR)=5.657 E(VDW )=33.607 E(ELEC)=114.489 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=1.930 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1111631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25027.072 E(kin)=2447.653 temperature=101.026 | | Etotal =-27474.725 grad(E)=15.800 E(BOND)=1537.207 E(ANGL)=828.955 | | E(DIHE)=3918.325 E(IMPR)=218.633 E(VDW )=2312.382 E(ELEC)=-36353.377 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=55.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24992.936 E(kin)=2432.025 temperature=100.381 | | Etotal =-27424.960 grad(E)=16.044 E(BOND)=1524.763 E(ANGL)=864.002 | | E(DIHE)=3919.107 E(IMPR)=218.984 E(VDW )=2243.618 E(ELEC)=-36250.357 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=47.767 | | 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)=18.374 E(kin)=16.701 temperature=0.689 | | Etotal =22.987 grad(E)=0.147 E(BOND)=20.632 E(ANGL)=12.563 | | E(DIHE)=3.934 E(IMPR)=6.951 E(VDW )=39.702 E(ELEC)=56.090 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=3.672 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-24831.309 E(kin)=2469.396 temperature=101.924 | | Etotal =-27300.704 grad(E)=16.306 E(BOND)=1542.439 E(ANGL)=892.145 | | E(DIHE)=3912.377 E(IMPR)=225.356 E(VDW )=2170.349 E(ELEC)=-36099.894 | | E(HARM)=0.000 E(CDIH)=8.212 E(NCS )=0.000 E(NOE )=48.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=217.247 E(kin)=47.370 temperature=1.955 | | Etotal =176.160 grad(E)=0.376 E(BOND)=33.169 E(ANGL)=40.072 | | E(DIHE)=8.452 E(IMPR)=8.987 E(VDW )=81.983 E(ELEC)=175.403 | | E(HARM)=0.000 E(CDIH)=1.686 E(NCS )=0.000 E(NOE )=2.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1112764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25052.686 E(kin)=2445.812 temperature=100.951 | | Etotal =-27498.498 grad(E)=15.753 E(BOND)=1505.789 E(ANGL)=852.718 | | E(DIHE)=3938.245 E(IMPR)=227.133 E(VDW )=2174.159 E(ELEC)=-36254.762 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=49.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25043.908 E(kin)=2425.979 temperature=100.132 | | Etotal =-27469.887 grad(E)=15.948 E(BOND)=1525.990 E(ANGL)=866.220 | | E(DIHE)=3921.387 E(IMPR)=219.966 E(VDW )=2264.586 E(ELEC)=-36322.658 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=46.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.241 E(kin)=16.307 temperature=0.673 | | Etotal =16.011 grad(E)=0.109 E(BOND)=21.199 E(ANGL)=14.758 | | E(DIHE)=6.569 E(IMPR)=7.201 E(VDW )=43.594 E(ELEC)=34.938 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=4.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24902.175 E(kin)=2454.924 temperature=101.327 | | Etotal =-27357.099 grad(E)=16.187 E(BOND)=1536.956 E(ANGL)=883.503 | | E(DIHE)=3915.380 E(IMPR)=223.560 E(VDW )=2201.761 E(ELEC)=-36174.148 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=47.755 | | 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 150 steps ----------------------- | E(kin)+E(total)=203.779 E(kin)=44.760 temperature=1.847 | | Etotal =164.725 grad(E)=0.356 E(BOND)=30.714 E(ANGL)=35.951 | | E(DIHE)=8.947 E(IMPR)=8.808 E(VDW )=84.188 E(ELEC)=178.732 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25020.156 E(kin)=2406.512 temperature=99.328 | | Etotal =-27426.668 grad(E)=16.177 E(BOND)=1569.175 E(ANGL)=885.976 | | E(DIHE)=3925.477 E(IMPR)=230.917 E(VDW )=2161.893 E(ELEC)=-36255.804 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=43.019 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25037.388 E(kin)=2418.704 temperature=99.832 | | Etotal =-27456.092 grad(E)=15.948 E(BOND)=1518.487 E(ANGL)=866.622 | | E(DIHE)=3928.166 E(IMPR)=223.952 E(VDW )=2165.933 E(ELEC)=-36213.122 | | E(HARM)=0.000 E(CDIH)=8.416 E(NCS )=0.000 E(NOE )=45.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.159 E(kin)=14.769 temperature=0.610 | | Etotal =16.368 grad(E)=0.133 E(BOND)=20.913 E(ANGL)=12.177 | | E(DIHE)=5.023 E(IMPR)=5.640 E(VDW )=9.452 E(ELEC)=24.965 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24935.978 E(kin)=2445.869 temperature=100.953 | | Etotal =-27381.847 grad(E)=16.127 E(BOND)=1532.339 E(ANGL)=879.283 | | E(DIHE)=3918.576 E(IMPR)=223.658 E(VDW )=2192.804 E(ELEC)=-36183.892 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=47.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.981 E(kin)=42.463 temperature=1.753 | | Etotal =149.182 grad(E)=0.332 E(BOND)=29.679 E(ANGL)=32.555 | | E(DIHE)=9.848 E(IMPR)=8.134 E(VDW )=74.691 E(ELEC)=156.203 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=3.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.00275 -0.00419 0.00544 ang. mom. [amu A/ps] : 57405.11008 -53412.53593 115174.74164 kin. ener. [Kcal/mol] : 0.02661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-25598.131 E(kin)=1828.538 temperature=75.473 | | Etotal =-27426.668 grad(E)=16.177 E(BOND)=1569.175 E(ANGL)=885.976 | | E(DIHE)=3925.477 E(IMPR)=230.917 E(VDW )=2161.893 E(ELEC)=-36255.804 | | E(HARM)=0.000 E(CDIH)=12.679 E(NCS )=0.000 E(NOE )=43.019 | | 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 1116144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26264.794 E(kin)=1833.752 temperature=75.688 | | Etotal =-28098.546 grad(E)=14.103 E(BOND)=1422.803 E(ANGL)=752.458 | | E(DIHE)=3914.088 E(IMPR)=190.988 E(VDW )=2246.800 E(ELEC)=-36679.691 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=46.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26020.251 E(kin)=1898.044 temperature=78.341 | | Etotal =-27918.294 grad(E)=14.452 E(BOND)=1409.746 E(ANGL)=773.595 | | E(DIHE)=3919.285 E(IMPR)=199.173 E(VDW )=2163.058 E(ELEC)=-36436.880 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=46.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.401 E(kin)=46.775 temperature=1.931 | | Etotal =166.227 grad(E)=0.478 E(BOND)=38.850 E(ANGL)=29.364 | | E(DIHE)=2.665 E(IMPR)=9.754 E(VDW )=34.007 E(ELEC)=129.680 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=1.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1116526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26368.820 E(kin)=1836.073 temperature=75.784 | | Etotal =-28204.893 grad(E)=13.691 E(BOND)=1417.023 E(ANGL)=708.720 | | E(DIHE)=3904.835 E(IMPR)=188.920 E(VDW )=2399.958 E(ELEC)=-36881.115 | | E(HARM)=0.000 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=51.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26320.537 E(kin)=1829.245 temperature=75.502 | | Etotal =-28149.782 grad(E)=13.909 E(BOND)=1391.501 E(ANGL)=740.266 | | E(DIHE)=3911.021 E(IMPR)=191.529 E(VDW )=2376.199 E(ELEC)=-36809.890 | | E(HARM)=0.000 E(CDIH)=6.314 E(NCS )=0.000 E(NOE )=43.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.517 E(kin)=16.334 temperature=0.674 | | Etotal =31.808 grad(E)=0.213 E(BOND)=27.268 E(ANGL)=18.178 | | E(DIHE)=3.704 E(IMPR)=3.607 E(VDW )=40.625 E(ELEC)=58.362 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26170.394 E(kin)=1863.644 temperature=76.922 | | Etotal =-28034.038 grad(E)=14.181 E(BOND)=1400.623 E(ANGL)=756.930 | | E(DIHE)=3915.153 E(IMPR)=195.351 E(VDW )=2269.628 E(ELEC)=-36623.385 | | E(HARM)=0.000 E(CDIH)=6.940 E(NCS )=0.000 E(NOE )=44.721 | | 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 100 steps ----------------------- | E(kin)+E(total)=207.852 E(kin)=49.098 temperature=2.027 | | Etotal =166.488 grad(E)=0.459 E(BOND)=34.780 E(ANGL)=29.564 | | E(DIHE)=5.243 E(IMPR)=8.288 E(VDW )=112.963 E(ELEC)=211.886 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26356.426 E(kin)=1830.738 temperature=75.563 | | Etotal =-28187.165 grad(E)=13.780 E(BOND)=1402.835 E(ANGL)=725.735 | | E(DIHE)=3891.574 E(IMPR)=194.219 E(VDW )=2350.490 E(ELEC)=-36802.677 | | E(HARM)=0.000 E(CDIH)=6.873 E(NCS )=0.000 E(NOE )=43.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26375.678 E(kin)=1815.566 temperature=74.937 | | Etotal =-28191.244 grad(E)=13.822 E(BOND)=1378.845 E(ANGL)=730.771 | | E(DIHE)=3900.623 E(IMPR)=188.220 E(VDW )=2391.146 E(ELEC)=-36830.896 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=44.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.362 E(kin)=13.733 temperature=0.567 | | Etotal =18.314 grad(E)=0.149 E(BOND)=24.873 E(ANGL)=9.715 | | E(DIHE)=4.204 E(IMPR)=5.599 E(VDW )=18.128 E(ELEC)=36.048 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26238.822 E(kin)=1847.618 temperature=76.260 | | Etotal =-28086.440 grad(E)=14.061 E(BOND)=1393.364 E(ANGL)=748.210 | | E(DIHE)=3910.310 E(IMPR)=192.974 E(VDW )=2310.134 E(ELEC)=-36692.555 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=44.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.473 E(kin)=46.729 temperature=1.929 | | Etotal =155.186 grad(E)=0.420 E(BOND)=33.438 E(ANGL)=27.681 | | E(DIHE)=8.434 E(IMPR)=8.218 E(VDW )=109.078 E(ELEC)=199.831 | | E(HARM)=0.000 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26360.713 E(kin)=1815.252 temperature=74.924 | | Etotal =-28175.965 grad(E)=13.840 E(BOND)=1403.100 E(ANGL)=759.890 | | E(DIHE)=3907.586 E(IMPR)=189.061 E(VDW )=2267.303 E(ELEC)=-36752.743 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=44.344 | | 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)=-26359.462 E(kin)=1817.431 temperature=75.014 | | Etotal =-28176.892 grad(E)=13.855 E(BOND)=1382.230 E(ANGL)=735.025 | | E(DIHE)=3899.159 E(IMPR)=184.277 E(VDW )=2299.423 E(ELEC)=-36729.367 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=45.497 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.796 E(kin)=6.728 temperature=0.278 | | Etotal =6.731 grad(E)=0.064 E(BOND)=26.352 E(ANGL)=14.628 | | E(DIHE)=3.703 E(IMPR)=5.332 E(VDW )=33.596 E(ELEC)=37.506 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=2.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26268.982 E(kin)=1840.071 temperature=75.949 | | Etotal =-28109.053 grad(E)=14.010 E(BOND)=1390.580 E(ANGL)=744.914 | | E(DIHE)=3907.522 E(IMPR)=190.800 E(VDW )=2307.456 E(ELEC)=-36701.758 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=44.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.167 E(kin)=42.660 temperature=1.761 | | Etotal =140.026 grad(E)=0.376 E(BOND)=32.178 E(ANGL)=25.705 | | E(DIHE)=8.949 E(IMPR)=8.482 E(VDW )=96.059 E(ELEC)=174.800 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=2.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : 0.01367 0.00427 0.00406 ang. mom. [amu A/ps] : 70277.54727 1592.73607 120193.81057 kin. ener. [Kcal/mol] : 0.10761 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-26964.137 E(kin)=1211.828 temperature=50.018 | | Etotal =-28175.965 grad(E)=13.840 E(BOND)=1403.100 E(ANGL)=759.890 | | E(DIHE)=3907.586 E(IMPR)=189.061 E(VDW )=2267.303 E(ELEC)=-36752.743 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=44.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1120389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27594.722 E(kin)=1240.129 temperature=51.186 | | Etotal =-28834.850 grad(E)=11.391 E(BOND)=1258.819 E(ANGL)=613.209 | | E(DIHE)=3894.798 E(IMPR)=148.117 E(VDW )=2371.317 E(ELEC)=-37167.675 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=40.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27363.378 E(kin)=1288.352 temperature=53.177 | | Etotal =-28651.729 grad(E)=11.830 E(BOND)=1257.577 E(ANGL)=634.070 | | E(DIHE)=3901.140 E(IMPR)=160.961 E(VDW )=2260.999 E(ELEC)=-36915.718 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=42.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.980 E(kin)=42.565 temperature=1.757 | | Etotal =157.386 grad(E)=0.517 E(BOND)=36.302 E(ANGL)=36.272 | | E(DIHE)=5.641 E(IMPR)=5.869 E(VDW )=48.069 E(ELEC)=136.878 | | E(HARM)=0.000 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27685.286 E(kin)=1222.173 temperature=50.445 | | Etotal =-28907.459 grad(E)=11.016 E(BOND)=1276.309 E(ANGL)=586.251 | | E(DIHE)=3897.088 E(IMPR)=147.048 E(VDW )=2490.182 E(ELEC)=-37352.255 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=43.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27648.018 E(kin)=1221.612 temperature=50.422 | | Etotal =-28869.630 grad(E)=11.214 E(BOND)=1235.811 E(ANGL)=598.811 | | E(DIHE)=3896.683 E(IMPR)=153.316 E(VDW )=2465.421 E(ELEC)=-37266.809 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=42.083 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.428 E(kin)=14.345 temperature=0.592 | | Etotal =25.425 grad(E)=0.203 E(BOND)=28.896 E(ANGL)=10.601 | | E(DIHE)=4.030 E(IMPR)=4.262 E(VDW )=41.437 E(ELEC)=65.313 | | E(HARM)=0.000 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27505.698 E(kin)=1254.982 temperature=51.799 | | Etotal =-28760.679 grad(E)=11.522 E(BOND)=1246.694 E(ANGL)=616.440 | | E(DIHE)=3898.912 E(IMPR)=157.138 E(VDW )=2363.210 E(ELEC)=-37091.263 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=42.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.891 E(kin)=46.069 temperature=1.901 | | Etotal =156.775 grad(E)=0.499 E(BOND)=34.567 E(ANGL)=32.013 | | E(DIHE)=5.385 E(IMPR)=6.397 E(VDW )=111.629 E(ELEC)=205.711 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=2.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121044 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27678.073 E(kin)=1226.382 temperature=50.619 | | Etotal =-28904.455 grad(E)=11.046 E(BOND)=1247.365 E(ANGL)=573.407 | | E(DIHE)=3912.035 E(IMPR)=160.062 E(VDW )=2370.697 E(ELEC)=-37217.032 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=43.895 | | 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)=-27685.281 E(kin)=1210.737 temperature=49.973 | | Etotal =-28896.018 grad(E)=11.135 E(BOND)=1231.997 E(ANGL)=592.532 | | E(DIHE)=3907.427 E(IMPR)=152.509 E(VDW )=2467.134 E(ELEC)=-37296.208 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=43.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.405 E(kin)=11.301 temperature=0.466 | | Etotal =11.895 grad(E)=0.137 E(BOND)=28.090 E(ANGL)=10.818 | | E(DIHE)=4.792 E(IMPR)=3.920 E(VDW )=41.394 E(ELEC)=49.922 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27565.559 E(kin)=1240.234 temperature=51.190 | | Etotal =-28805.792 grad(E)=11.393 E(BOND)=1241.795 E(ANGL)=608.471 | | E(DIHE)=3901.750 E(IMPR)=155.595 E(VDW )=2397.851 E(ELEC)=-37159.578 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=42.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.707 E(kin)=43.503 temperature=1.796 | | Etotal =143.189 grad(E)=0.454 E(BOND)=33.280 E(ANGL)=29.142 | | E(DIHE)=6.565 E(IMPR)=6.096 E(VDW )=106.200 E(ELEC)=195.898 | | E(HARM)=0.000 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=2.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27649.156 E(kin)=1196.990 temperature=49.406 | | Etotal =-28846.145 grad(E)=11.319 E(BOND)=1256.087 E(ANGL)=614.690 | | E(DIHE)=3908.552 E(IMPR)=166.493 E(VDW )=2320.904 E(ELEC)=-37158.078 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=39.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27667.808 E(kin)=1207.329 temperature=49.832 | | Etotal =-28875.137 grad(E)=11.173 E(BOND)=1226.655 E(ANGL)=605.366 | | E(DIHE)=3907.046 E(IMPR)=159.121 E(VDW )=2315.513 E(ELEC)=-37135.809 | | E(HARM)=0.000 E(CDIH)=6.043 E(NCS )=0.000 E(NOE )=40.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.793 E(kin)=7.576 temperature=0.313 | | Etotal =14.084 grad(E)=0.093 E(BOND)=29.042 E(ANGL)=11.264 | | E(DIHE)=3.041 E(IMPR)=3.250 E(VDW )=28.477 E(ELEC)=41.905 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=0.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27591.121 E(kin)=1232.008 temperature=50.851 | | Etotal =-28823.129 grad(E)=11.338 E(BOND)=1238.010 E(ANGL)=607.695 | | E(DIHE)=3903.074 E(IMPR)=156.477 E(VDW )=2377.267 E(ELEC)=-37153.636 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=42.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.562 E(kin)=40.456 temperature=1.670 | | Etotal =127.783 grad(E)=0.407 E(BOND)=32.932 E(ANGL)=25.894 | | E(DIHE)=6.317 E(IMPR)=5.731 E(VDW )=99.663 E(ELEC)=171.251 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=2.033 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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 8128 SELRPN: 1413 atoms have been selected out of 8128 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 8128 SELRPN: 1413 atoms have been selected out of 8128 SELRPN: 1413 atoms have been selected out of 8128 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 SELRPN: 8128 atoms have been selected out of 8128 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 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 SELRPN: 15 atoms have been selected out of 8128 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 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 SELRPN: 6 atoms have been selected out of 8128 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 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 SELRPN: 12 atoms have been selected out of 8128 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 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 SELRPN: 8 atoms have been selected out of 8128 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 161 atoms have been selected out of 8128 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 SELRPN: 173 atoms have been selected out of 8128 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8128 atoms have been selected out of 8128 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= 24384 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 velocity [A/ps] : -0.00955 -0.01272 -0.00449 ang. mom. [amu A/ps] : -22733.96507 -26003.23434 20966.93251 kin. ener. [Kcal/mol] : 0.13265 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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)=-28234.967 E(kin)=611.178 temperature=25.226 | | Etotal =-28846.145 grad(E)=11.319 E(BOND)=1256.087 E(ANGL)=614.690 | | E(DIHE)=3908.552 E(IMPR)=166.493 E(VDW )=2320.904 E(ELEC)=-37158.078 | | E(HARM)=0.000 E(CDIH)=6.170 E(NCS )=0.000 E(NOE )=39.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-28888.316 E(kin)=631.091 temperature=26.048 | | Etotal =-29519.406 grad(E)=7.929 E(BOND)=1100.991 E(ANGL)=469.903 | | E(DIHE)=3900.778 E(IMPR)=129.017 E(VDW )=2420.773 E(ELEC)=-37585.485 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=40.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28655.694 E(kin)=685.189 temperature=28.281 | | Etotal =-29340.883 grad(E)=8.613 E(BOND)=1104.740 E(ANGL)=501.532 | | E(DIHE)=3902.378 E(IMPR)=134.598 E(VDW )=2324.305 E(ELEC)=-37353.668 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=40.150 | | 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)=198.220 E(kin)=45.832 temperature=1.892 | | Etotal =160.178 grad(E)=0.689 E(BOND)=28.318 E(ANGL)=30.639 | | E(DIHE)=3.465 E(IMPR)=7.367 E(VDW )=47.157 E(ELEC)=140.227 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=1.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1124073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28974.239 E(kin)=614.016 temperature=25.343 | | Etotal =-29588.256 grad(E)=7.471 E(BOND)=1112.736 E(ANGL)=454.653 | | E(DIHE)=3889.601 E(IMPR)=126.372 E(VDW )=2579.974 E(ELEC)=-37796.335 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=40.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28940.565 E(kin)=615.548 temperature=25.407 | | Etotal =-29556.113 grad(E)=7.766 E(BOND)=1084.725 E(ANGL)=462.245 | | E(DIHE)=3897.921 E(IMPR)=123.812 E(VDW )=2527.542 E(ELEC)=-37697.773 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=41.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.832 E(kin)=11.418 temperature=0.471 | | Etotal =22.322 grad(E)=0.233 E(BOND)=20.001 E(ANGL)=8.541 | | E(DIHE)=4.205 E(IMPR)=2.480 E(VDW )=48.210 E(ELEC)=67.875 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=1.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-28798.129 E(kin)=650.369 temperature=26.844 | | Etotal =-29448.498 grad(E)=8.189 E(BOND)=1094.733 E(ANGL)=481.888 | | E(DIHE)=3900.149 E(IMPR)=129.205 E(VDW )=2425.923 E(ELEC)=-37525.721 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=40.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.485 E(kin)=48.249 temperature=1.991 | | Etotal =157.030 grad(E)=0.666 E(BOND)=26.479 E(ANGL)=29.862 | | E(DIHE)=4.451 E(IMPR)=7.701 E(VDW )=112.251 E(ELEC)=204.297 | | E(HARM)=0.000 E(CDIH)=0.814 E(NCS )=0.000 E(NOE )=1.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28973.157 E(kin)=617.966 temperature=25.506 | | Etotal =-29591.123 grad(E)=7.549 E(BOND)=1089.685 E(ANGL)=457.130 | | E(DIHE)=3888.068 E(IMPR)=124.408 E(VDW )=2517.963 E(ELEC)=-37711.573 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=39.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28974.611 E(kin)=605.816 temperature=25.005 | | Etotal =-29580.427 grad(E)=7.665 E(BOND)=1083.417 E(ANGL)=462.512 | | E(DIHE)=3889.151 E(IMPR)=123.768 E(VDW )=2570.043 E(ELEC)=-37752.552 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=39.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.604 E(kin)=7.537 temperature=0.311 | | Etotal =7.565 grad(E)=0.144 E(BOND)=17.186 E(ANGL)=6.776 | | E(DIHE)=2.652 E(IMPR)=2.236 E(VDW )=23.389 E(ELEC)=28.156 | | E(HARM)=0.000 E(CDIH)=0.532 E(NCS )=0.000 E(NOE )=0.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-28856.957 E(kin)=635.518 temperature=26.231 | | Etotal =-29492.474 grad(E)=8.015 E(BOND)=1090.961 E(ANGL)=475.430 | | E(DIHE)=3896.483 E(IMPR)=127.393 E(VDW )=2473.963 E(ELEC)=-37601.331 | | E(HARM)=0.000 E(CDIH)=4.478 E(NCS )=0.000 E(NOE )=40.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.625 E(kin)=44.855 temperature=1.851 | | Etotal =142.569 grad(E)=0.603 E(BOND)=24.379 E(ANGL)=26.329 | | E(DIHE)=6.514 E(IMPR)=6.912 E(VDW )=114.884 E(ELEC)=198.804 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=1.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1128554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28938.047 E(kin)=591.631 temperature=24.419 | | Etotal =-29529.678 grad(E)=8.009 E(BOND)=1091.990 E(ANGL)=481.683 | | E(DIHE)=3892.543 E(IMPR)=130.950 E(VDW )=2477.870 E(ELEC)=-37647.323 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=38.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28961.057 E(kin)=601.064 temperature=24.809 | | Etotal =-29562.121 grad(E)=7.709 E(BOND)=1080.376 E(ANGL)=467.662 | | E(DIHE)=3894.518 E(IMPR)=124.922 E(VDW )=2481.889 E(ELEC)=-37656.532 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=39.859 | | 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)=11.254 E(kin)=5.936 temperature=0.245 | | Etotal =14.212 grad(E)=0.106 E(BOND)=18.377 E(ANGL)=7.812 | | E(DIHE)=1.966 E(IMPR)=2.619 E(VDW )=13.562 E(ELEC)=22.545 | | E(HARM)=0.000 E(CDIH)=0.638 E(NCS )=0.000 E(NOE )=1.023 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28882.982 E(kin)=626.904 temperature=25.875 | | Etotal =-29509.886 grad(E)=7.938 E(BOND)=1088.314 E(ANGL)=473.488 | | E(DIHE)=3895.992 E(IMPR)=126.775 E(VDW )=2475.945 E(ELEC)=-37615.131 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=40.077 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.385 E(kin)=41.718 temperature=1.722 | | Etotal =127.297 grad(E)=0.542 E(BOND)=23.477 E(ANGL)=23.377 | | E(DIHE)=5.789 E(IMPR)=6.220 E(VDW )=99.782 E(ELEC)=174.185 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=1.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.73324 -3.50527 -11.62252 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= 24384 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-29529.678 grad(E)=8.009 E(BOND)=1091.990 E(ANGL)=481.683 | | E(DIHE)=3892.543 E(IMPR)=130.950 E(VDW )=2477.870 E(ELEC)=-37647.323 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=38.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-29537.599 grad(E)=7.834 E(BOND)=1088.327 E(ANGL)=478.487 | | E(DIHE)=3892.545 E(IMPR)=130.219 E(VDW )=2477.762 E(ELEC)=-37647.542 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=38.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-29600.971 grad(E)=6.330 E(BOND)=1058.430 E(ANGL)=453.315 | | E(DIHE)=3892.601 E(IMPR)=124.788 E(VDW )=2476.841 E(ELEC)=-37649.517 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=38.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-29712.025 grad(E)=4.577 E(BOND)=994.268 E(ANGL)=417.082 | | E(DIHE)=3893.454 E(IMPR)=123.540 E(VDW )=2474.210 E(ELEC)=-37657.330 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-29736.693 grad(E)=7.247 E(BOND)=961.977 E(ANGL)=407.656 | | E(DIHE)=3892.838 E(IMPR)=144.244 E(VDW )=2470.809 E(ELEC)=-37656.779 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=38.271 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-29749.571 grad(E)=4.252 E(BOND)=970.413 E(ANGL)=410.055 | | E(DIHE)=3893.017 E(IMPR)=119.325 E(VDW )=2471.985 E(ELEC)=-37656.982 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=38.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-29793.313 grad(E)=2.432 E(BOND)=949.596 E(ANGL)=396.843 | | E(DIHE)=3892.670 E(IMPR)=110.932 E(VDW )=2468.960 E(ELEC)=-37654.740 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=38.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-29799.433 grad(E)=2.959 E(BOND)=946.050 E(ANGL)=392.874 | | E(DIHE)=3892.558 E(IMPR)=112.759 E(VDW )=2467.497 E(ELEC)=-37653.534 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=38.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-29814.728 grad(E)=3.724 E(BOND)=939.796 E(ANGL)=386.294 | | E(DIHE)=3892.276 E(IMPR)=114.310 E(VDW )=2464.073 E(ELEC)=-37653.902 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=37.984 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-29817.102 grad(E)=2.608 E(BOND)=940.549 E(ANGL)=387.421 | | E(DIHE)=3892.318 E(IMPR)=109.060 E(VDW )=2464.954 E(ELEC)=-37653.802 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=38.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-29834.859 grad(E)=2.132 E(BOND)=934.832 E(ANGL)=382.694 | | E(DIHE)=3891.907 E(IMPR)=107.444 E(VDW )=2462.415 E(ELEC)=-37656.638 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=37.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-29836.535 grad(E)=2.816 E(BOND)=933.712 E(ANGL)=381.485 | | E(DIHE)=3891.773 E(IMPR)=110.339 E(VDW )=2461.420 E(ELEC)=-37657.816 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=37.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-29860.591 grad(E)=2.075 E(BOND)=930.815 E(ANGL)=376.980 | | E(DIHE)=3891.328 E(IMPR)=105.975 E(VDW )=2457.344 E(ELEC)=-37665.503 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=37.761 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-29862.032 grad(E)=2.577 E(BOND)=931.637 E(ANGL)=376.608 | | E(DIHE)=3891.233 E(IMPR)=107.715 E(VDW )=2456.201 E(ELEC)=-37667.887 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=37.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-29877.260 grad(E)=3.180 E(BOND)=932.990 E(ANGL)=373.309 | | E(DIHE)=3891.072 E(IMPR)=112.105 E(VDW )=2451.411 E(ELEC)=-37680.253 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=37.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-29878.624 grad(E)=2.405 E(BOND)=931.788 E(ANGL)=373.486 | | E(DIHE)=3891.085 E(IMPR)=107.980 E(VDW )=2452.391 E(ELEC)=-37677.512 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=37.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-29898.709 grad(E)=1.725 E(BOND)=932.509 E(ANGL)=370.148 | | E(DIHE)=3891.015 E(IMPR)=104.429 E(VDW )=2449.312 E(ELEC)=-37688.191 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=37.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-29902.321 grad(E)=2.375 E(BOND)=936.104 E(ANGL)=369.859 | | E(DIHE)=3891.038 E(IMPR)=105.954 E(VDW )=2447.637 E(ELEC)=-37694.988 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=37.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-29929.075 grad(E)=2.162 E(BOND)=937.033 E(ANGL)=365.860 | | E(DIHE)=3890.492 E(IMPR)=106.015 E(VDW )=2443.930 E(ELEC)=-37714.965 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=37.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-29929.760 grad(E)=2.528 E(BOND)=938.580 E(ANGL)=366.162 | | E(DIHE)=3890.420 E(IMPR)=107.649 E(VDW )=2443.425 E(ELEC)=-37718.692 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=37.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-29934.777 grad(E)=4.992 E(BOND)=946.828 E(ANGL)=365.717 | | E(DIHE)=3890.558 E(IMPR)=121.958 E(VDW )=2440.630 E(ELEC)=-37743.535 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=38.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-29944.864 grad(E)=2.502 E(BOND)=940.574 E(ANGL)=364.800 | | E(DIHE)=3890.444 E(IMPR)=107.289 E(VDW )=2441.555 E(ELEC)=-37732.391 | | E(HARM)=0.000 E(CDIH)=4.749 E(NCS )=0.000 E(NOE )=38.115 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-29959.529 grad(E)=1.751 E(BOND)=944.374 E(ANGL)=363.436 | | E(DIHE)=3890.612 E(IMPR)=104.963 E(VDW )=2439.924 E(ELEC)=-37745.664 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=38.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-29959.530 grad(E)=1.737 E(BOND)=944.309 E(ANGL)=363.430 | | E(DIHE)=3890.610 E(IMPR)=104.921 E(VDW )=2439.933 E(ELEC)=-37745.559 | | E(HARM)=0.000 E(CDIH)=4.603 E(NCS )=0.000 E(NOE )=38.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-29968.647 grad(E)=1.342 E(BOND)=944.310 E(ANGL)=361.838 | | E(DIHE)=3890.738 E(IMPR)=103.080 E(VDW )=2439.203 E(ELEC)=-37750.608 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=38.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-29969.478 grad(E)=1.751 E(BOND)=945.081 E(ANGL)=361.636 | | E(DIHE)=3890.816 E(IMPR)=103.884 E(VDW )=2438.970 E(ELEC)=-37752.654 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=38.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-29978.136 grad(E)=2.406 E(BOND)=943.491 E(ANGL)=360.098 | | E(DIHE)=3890.444 E(IMPR)=105.384 E(VDW )=2438.258 E(ELEC)=-37758.583 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=38.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-29978.283 grad(E)=2.121 E(BOND)=943.468 E(ANGL)=360.151 | | E(DIHE)=3890.483 E(IMPR)=104.436 E(VDW )=2438.315 E(ELEC)=-37757.906 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=38.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-29989.707 grad(E)=1.497 E(BOND)=940.830 E(ANGL)=359.442 | | E(DIHE)=3890.051 E(IMPR)=101.913 E(VDW )=2438.197 E(ELEC)=-37762.846 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=38.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-29990.813 grad(E)=1.932 E(BOND)=940.611 E(ANGL)=359.798 | | E(DIHE)=3889.896 E(IMPR)=102.839 E(VDW )=2438.272 E(ELEC)=-37764.923 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=38.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-30000.300 grad(E)=2.010 E(BOND)=937.420 E(ANGL)=359.682 | | E(DIHE)=3889.992 E(IMPR)=102.862 E(VDW )=2438.898 E(ELEC)=-37771.710 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=38.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-30000.372 grad(E)=1.844 E(BOND)=937.499 E(ANGL)=359.600 | | E(DIHE)=3889.981 E(IMPR)=102.331 E(VDW )=2438.826 E(ELEC)=-37771.172 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=38.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-30009.083 grad(E)=1.336 E(BOND)=935.836 E(ANGL)=359.153 | | E(DIHE)=3889.828 E(IMPR)=101.006 E(VDW )=2439.708 E(ELEC)=-37777.132 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=38.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-30009.083 grad(E)=1.336 E(BOND)=935.836 E(ANGL)=359.153 | | E(DIHE)=3889.828 E(IMPR)=101.006 E(VDW )=2439.708 E(ELEC)=-37777.132 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=38.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-30015.684 grad(E)=1.022 E(BOND)=934.399 E(ANGL)=358.432 | | E(DIHE)=3889.330 E(IMPR)=99.952 E(VDW )=2440.209 E(ELEC)=-37780.552 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=38.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-30017.311 grad(E)=1.499 E(BOND)=934.254 E(ANGL)=358.547 | | E(DIHE)=3888.965 E(IMPR)=100.878 E(VDW )=2440.711 E(ELEC)=-37783.277 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=38.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-30024.003 grad(E)=2.363 E(BOND)=933.305 E(ANGL)=357.909 | | E(DIHE)=3888.518 E(IMPR)=102.997 E(VDW )=2442.296 E(ELEC)=-37791.477 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=38.090 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-30024.245 grad(E)=1.978 E(BOND)=933.240 E(ANGL)=357.860 | | E(DIHE)=3888.582 E(IMPR)=101.782 E(VDW )=2442.014 E(ELEC)=-37790.194 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=38.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-30033.133 grad(E)=1.200 E(BOND)=933.566 E(ANGL)=357.412 | | E(DIHE)=3888.260 E(IMPR)=100.198 E(VDW )=2443.774 E(ELEC)=-37798.588 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=38.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-30033.898 grad(E)=1.479 E(BOND)=934.366 E(ANGL)=357.707 | | E(DIHE)=3888.152 E(IMPR)=100.997 E(VDW )=2444.562 E(ELEC)=-37801.858 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=38.072 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-30040.907 grad(E)=1.304 E(BOND)=935.116 E(ANGL)=356.420 | | E(DIHE)=3888.084 E(IMPR)=100.810 E(VDW )=2446.489 E(ELEC)=-37809.960 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=38.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-30041.591 grad(E)=1.749 E(BOND)=935.998 E(ANGL)=356.223 | | E(DIHE)=3888.073 E(IMPR)=101.989 E(VDW )=2447.380 E(ELEC)=-37813.390 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=38.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-30047.388 grad(E)=1.800 E(BOND)=938.860 E(ANGL)=355.187 | | E(DIHE)=3888.037 E(IMPR)=101.955 E(VDW )=2450.646 E(ELEC)=-37824.343 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=38.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-30047.763 grad(E)=1.402 E(BOND)=937.967 E(ANGL)=355.205 | | E(DIHE)=3888.037 E(IMPR)=101.016 E(VDW )=2449.961 E(ELEC)=-37822.186 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=38.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-30053.380 grad(E)=0.978 E(BOND)=938.306 E(ANGL)=353.919 | | E(DIHE)=3887.934 E(IMPR)=99.996 E(VDW )=2451.762 E(ELEC)=-37827.616 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=38.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-30054.570 grad(E)=1.344 E(BOND)=939.327 E(ANGL)=353.473 | | E(DIHE)=3887.887 E(IMPR)=100.700 E(VDW )=2453.142 E(ELEC)=-37831.500 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=38.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-30060.187 grad(E)=1.488 E(BOND)=940.310 E(ANGL)=352.019 | | E(DIHE)=3887.874 E(IMPR)=100.296 E(VDW )=2456.663 E(ELEC)=-37839.773 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=38.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-30060.248 grad(E)=1.342 E(BOND)=940.075 E(ANGL)=352.070 | | E(DIHE)=3887.872 E(IMPR)=100.000 E(VDW )=2456.317 E(ELEC)=-37839.000 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=38.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-30064.782 grad(E)=1.457 E(BOND)=940.669 E(ANGL)=350.826 | | E(DIHE)=3888.080 E(IMPR)=100.246 E(VDW )=2459.560 E(ELEC)=-37846.549 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=38.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-30064.968 grad(E)=1.195 E(BOND)=940.376 E(ANGL)=350.904 | | E(DIHE)=3888.039 E(IMPR)=99.632 E(VDW )=2459.001 E(ELEC)=-37845.303 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=38.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-30069.784 grad(E)=0.990 E(BOND)=939.947 E(ANGL)=350.359 | | E(DIHE)=3888.044 E(IMPR)=99.181 E(VDW )=2461.148 E(ELEC)=-37850.838 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=38.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-30070.216 grad(E)=1.303 E(BOND)=940.186 E(ANGL)=350.404 | | E(DIHE)=3888.058 E(IMPR)=99.758 E(VDW )=2462.054 E(ELEC)=-37853.058 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=38.251 | | 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= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-30073.669 grad(E)=1.876 E(BOND)=939.040 E(ANGL)=350.035 | | E(DIHE)=3887.713 E(IMPR)=101.399 E(VDW )=2465.311 E(ELEC)=-37859.553 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=38.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-30074.126 grad(E)=1.358 E(BOND)=939.129 E(ANGL)=349.986 | | E(DIHE)=3887.796 E(IMPR)=100.035 E(VDW )=2464.452 E(ELEC)=-37857.903 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=38.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-30079.202 grad(E)=0.870 E(BOND)=937.402 E(ANGL)=349.333 | | E(DIHE)=3887.461 E(IMPR)=99.460 E(VDW )=2466.745 E(ELEC)=-37861.976 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=38.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-30079.697 grad(E)=1.097 E(BOND)=937.166 E(ANGL)=349.384 | | E(DIHE)=3887.332 E(IMPR)=99.960 E(VDW )=2467.773 E(ELEC)=-37863.696 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=38.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-30082.813 grad(E)=1.362 E(BOND)=935.578 E(ANGL)=348.664 | | E(DIHE)=3887.207 E(IMPR)=100.469 E(VDW )=2470.121 E(ELEC)=-37867.176 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=38.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-30082.878 grad(E)=1.185 E(BOND)=935.690 E(ANGL)=348.700 | | E(DIHE)=3887.220 E(IMPR)=100.109 E(VDW )=2469.819 E(ELEC)=-37866.743 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=38.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-30086.060 grad(E)=0.949 E(BOND)=934.979 E(ANGL)=348.389 | | E(DIHE)=3887.167 E(IMPR)=99.601 E(VDW )=2471.897 E(ELEC)=-37870.345 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=38.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-30086.060 grad(E)=0.949 E(BOND)=934.979 E(ANGL)=348.389 | | E(DIHE)=3887.167 E(IMPR)=99.601 E(VDW )=2471.897 E(ELEC)=-37870.346 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=38.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-30089.031 grad(E)=0.679 E(BOND)=935.111 E(ANGL)=348.332 | | E(DIHE)=3887.167 E(IMPR)=98.930 E(VDW )=2473.216 E(ELEC)=-37873.947 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=37.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-30089.802 grad(E)=0.962 E(BOND)=935.687 E(ANGL)=348.588 | | E(DIHE)=3887.183 E(IMPR)=99.207 E(VDW )=2474.359 E(ELEC)=-37876.936 | | E(HARM)=0.000 E(CDIH)=4.141 E(NCS )=0.000 E(NOE )=37.969 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-30093.853 grad(E)=1.049 E(BOND)=937.067 E(ANGL)=348.479 | | E(DIHE)=3886.853 E(IMPR)=99.085 E(VDW )=2477.041 E(ELEC)=-37884.393 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=37.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-30093.881 grad(E)=1.141 E(BOND)=937.284 E(ANGL)=348.532 | | E(DIHE)=3886.825 E(IMPR)=99.241 E(VDW )=2477.294 E(ELEC)=-37885.064 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=37.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-30096.605 grad(E)=1.506 E(BOND)=938.740 E(ANGL)=348.523 | | E(DIHE)=3886.845 E(IMPR)=99.585 E(VDW )=2480.493 E(ELEC)=-37892.724 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=37.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-30096.943 grad(E)=1.094 E(BOND)=938.211 E(ANGL)=348.404 | | E(DIHE)=3886.835 E(IMPR)=98.811 E(VDW )=2479.669 E(ELEC)=-37890.817 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=37.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-30100.269 grad(E)=0.846 E(BOND)=938.516 E(ANGL)=348.000 | | E(DIHE)=3886.698 E(IMPR)=98.455 E(VDW )=2482.036 E(ELEC)=-37895.865 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=37.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-30100.381 grad(E)=1.004 E(BOND)=938.759 E(ANGL)=348.018 | | E(DIHE)=3886.672 E(IMPR)=98.685 E(VDW )=2482.575 E(ELEC)=-37896.974 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=37.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-30102.436 grad(E)=1.284 E(BOND)=939.664 E(ANGL)=347.735 | | E(DIHE)=3886.334 E(IMPR)=99.459 E(VDW )=2485.389 E(ELEC)=-37902.840 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=37.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-30102.625 grad(E)=0.969 E(BOND)=939.349 E(ANGL)=347.737 | | E(DIHE)=3886.407 E(IMPR)=98.827 E(VDW )=2484.742 E(ELEC)=-37901.521 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=37.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-30105.438 grad(E)=0.697 E(BOND)=939.976 E(ANGL)=347.424 | | E(DIHE)=3886.072 E(IMPR)=98.456 E(VDW )=2486.976 E(ELEC)=-37906.129 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=37.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-30105.819 grad(E)=0.934 E(BOND)=940.625 E(ANGL)=347.460 | | E(DIHE)=3885.904 E(IMPR)=98.781 E(VDW )=2488.190 E(ELEC)=-37908.558 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=37.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-30108.128 grad(E)=1.282 E(BOND)=941.462 E(ANGL)=347.553 | | E(DIHE)=3885.415 E(IMPR)=99.486 E(VDW )=2491.583 E(ELEC)=-37915.267 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=37.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-30108.247 grad(E)=1.036 E(BOND)=941.212 E(ANGL)=347.468 | | E(DIHE)=3885.500 E(IMPR)=99.011 E(VDW )=2490.956 E(ELEC)=-37914.054 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=37.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-30110.863 grad(E)=0.771 E(BOND)=941.260 E(ANGL)=347.502 | | E(DIHE)=3885.289 E(IMPR)=98.737 E(VDW )=2493.894 E(ELEC)=-37919.067 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=37.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-30110.879 grad(E)=0.831 E(BOND)=941.314 E(ANGL)=347.535 | | E(DIHE)=3885.273 E(IMPR)=98.828 E(VDW )=2494.148 E(ELEC)=-37919.490 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=37.578 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-30113.312 grad(E)=0.579 E(BOND)=940.312 E(ANGL)=347.210 | | E(DIHE)=3885.202 E(IMPR)=98.348 E(VDW )=2496.421 E(ELEC)=-37922.212 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=37.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-30113.887 grad(E)=0.801 E(BOND)=939.944 E(ANGL)=347.219 | | E(DIHE)=3885.162 E(IMPR)=98.529 E(VDW )=2498.230 E(ELEC)=-37924.321 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=37.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0004 ----------------------- | Etotal =-30116.528 grad(E)=0.930 E(BOND)=938.656 E(ANGL)=346.723 | | E(DIHE)=3885.285 E(IMPR)=98.692 E(VDW )=2502.288 E(ELEC)=-37929.555 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=37.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-30116.536 grad(E)=0.881 E(BOND)=938.681 E(ANGL)=346.723 | | E(DIHE)=3885.277 E(IMPR)=98.615 E(VDW )=2502.072 E(ELEC)=-37929.284 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=37.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-30117.515 grad(E)=1.467 E(BOND)=938.592 E(ANGL)=346.815 | | E(DIHE)=3885.449 E(IMPR)=99.726 E(VDW )=2506.094 E(ELEC)=-37935.589 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=37.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-30118.160 grad(E)=0.833 E(BOND)=938.465 E(ANGL)=346.669 | | E(DIHE)=3885.378 E(IMPR)=98.578 E(VDW )=2504.521 E(ELEC)=-37933.155 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=37.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-30120.063 grad(E)=0.638 E(BOND)=938.533 E(ANGL)=346.798 | | E(DIHE)=3885.524 E(IMPR)=98.240 E(VDW )=2506.683 E(ELEC)=-37937.184 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=37.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-30120.264 grad(E)=0.845 E(BOND)=938.724 E(ANGL)=346.966 | | E(DIHE)=3885.593 E(IMPR)=98.440 E(VDW )=2507.665 E(ELEC)=-37938.981 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=37.505 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-30121.982 grad(E)=0.997 E(BOND)=939.194 E(ANGL)=347.042 | | E(DIHE)=3885.771 E(IMPR)=98.499 E(VDW )=2510.784 E(ELEC)=-37944.547 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=37.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-30122.042 grad(E)=0.833 E(BOND)=939.060 E(ANGL)=346.992 | | E(DIHE)=3885.742 E(IMPR)=98.275 E(VDW )=2510.293 E(ELEC)=-37943.685 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=37.497 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-30124.262 grad(E)=0.595 E(BOND)=939.354 E(ANGL)=346.435 | | E(DIHE)=3885.779 E(IMPR)=98.090 E(VDW )=2512.915 E(ELEC)=-37948.135 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=37.498 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-30124.458 grad(E)=0.763 E(BOND)=939.664 E(ANGL)=346.343 | | E(DIHE)=3885.800 E(IMPR)=98.342 E(VDW )=2513.981 E(ELEC)=-37949.908 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=37.501 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-30126.465 grad(E)=0.910 E(BOND)=940.313 E(ANGL)=345.330 | | E(DIHE)=3886.134 E(IMPR)=98.339 E(VDW )=2517.463 E(ELEC)=-37955.375 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=37.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-30126.466 grad(E)=0.901 E(BOND)=940.302 E(ANGL)=345.338 | | E(DIHE)=3886.130 E(IMPR)=98.327 E(VDW )=2517.426 E(ELEC)=-37955.316 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=37.496 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-30128.202 grad(E)=0.848 E(BOND)=941.569 E(ANGL)=344.979 | | E(DIHE)=3886.417 E(IMPR)=98.060 E(VDW )=2520.989 E(ELEC)=-37961.519 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=37.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-30128.234 grad(E)=0.739 E(BOND)=941.373 E(ANGL)=344.990 | | E(DIHE)=3886.381 E(IMPR)=97.941 E(VDW )=2520.559 E(ELEC)=-37960.782 | | E(HARM)=0.000 E(CDIH)=3.828 E(NCS )=0.000 E(NOE )=37.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-30129.960 grad(E)=0.507 E(BOND)=941.961 E(ANGL)=345.237 | | E(DIHE)=3886.133 E(IMPR)=97.626 E(VDW )=2522.731 E(ELEC)=-37964.849 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=37.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-30130.397 grad(E)=0.694 E(BOND)=942.765 E(ANGL)=345.631 | | E(DIHE)=3885.944 E(IMPR)=97.750 E(VDW )=2524.533 E(ELEC)=-37968.164 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-30131.979 grad(E)=0.992 E(BOND)=943.346 E(ANGL)=345.211 | | E(DIHE)=3885.661 E(IMPR)=98.280 E(VDW )=2528.233 E(ELEC)=-37973.844 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=37.346 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-30132.027 grad(E)=0.841 E(BOND)=943.198 E(ANGL)=345.236 | | E(DIHE)=3885.700 E(IMPR)=98.035 E(VDW )=2527.686 E(ELEC)=-37973.015 | | E(HARM)=0.000 E(CDIH)=3.779 E(NCS )=0.000 E(NOE )=37.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-30133.489 grad(E)=0.844 E(BOND)=943.322 E(ANGL)=344.703 | | E(DIHE)=3885.531 E(IMPR)=98.460 E(VDW )=2530.860 E(ELEC)=-37977.500 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=37.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-30133.504 grad(E)=0.761 E(BOND)=943.283 E(ANGL)=344.733 | | E(DIHE)=3885.546 E(IMPR)=98.323 E(VDW )=2530.562 E(ELEC)=-37977.083 | | E(HARM)=0.000 E(CDIH)=3.825 E(NCS )=0.000 E(NOE )=37.307 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-30135.207 grad(E)=0.536 E(BOND)=942.847 E(ANGL)=344.447 | | E(DIHE)=3885.444 E(IMPR)=98.139 E(VDW )=2532.992 E(ELEC)=-37980.141 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=37.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-30135.542 grad(E)=0.736 E(BOND)=942.769 E(ANGL)=344.398 | | E(DIHE)=3885.384 E(IMPR)=98.430 E(VDW )=2534.671 E(ELEC)=-37982.219 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=37.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-30136.940 grad(E)=1.043 E(BOND)=942.478 E(ANGL)=344.836 | | E(DIHE)=3885.115 E(IMPR)=98.818 E(VDW )=2538.550 E(ELEC)=-37987.649 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=37.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-30137.045 grad(E)=0.810 E(BOND)=942.462 E(ANGL)=344.690 | | E(DIHE)=3885.169 E(IMPR)=98.488 E(VDW )=2537.729 E(ELEC)=-37986.514 | | E(HARM)=0.000 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=37.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-30138.722 grad(E)=0.602 E(BOND)=942.474 E(ANGL)=345.165 | | E(DIHE)=3884.920 E(IMPR)=98.242 E(VDW )=2540.858 E(ELEC)=-37991.320 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=37.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-30138.745 grad(E)=0.671 E(BOND)=942.523 E(ANGL)=345.260 | | E(DIHE)=3884.890 E(IMPR)=98.317 E(VDW )=2541.270 E(ELEC)=-37991.943 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=37.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-30140.226 grad(E)=0.543 E(BOND)=942.254 E(ANGL)=345.136 | | E(DIHE)=3885.009 E(IMPR)=97.932 E(VDW )=2543.723 E(ELEC)=-37995.274 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=37.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-30140.341 grad(E)=0.701 E(BOND)=942.281 E(ANGL)=345.164 | | E(DIHE)=3885.056 E(IMPR)=97.995 E(VDW )=2544.633 E(ELEC)=-37996.493 | | E(HARM)=0.000 E(CDIH)=3.743 E(NCS )=0.000 E(NOE )=37.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-30141.543 grad(E)=0.828 E(BOND)=942.061 E(ANGL)=345.200 | | E(DIHE)=3885.239 E(IMPR)=97.381 E(VDW )=2548.116 E(ELEC)=-38000.569 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=37.295 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-30141.621 grad(E)=0.649 E(BOND)=942.042 E(ANGL)=345.151 | | E(DIHE)=3885.201 E(IMPR)=97.303 E(VDW )=2547.421 E(ELEC)=-37999.764 | | E(HARM)=0.000 E(CDIH)=3.734 E(NCS )=0.000 E(NOE )=37.292 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-30143.112 grad(E)=0.478 E(BOND)=941.729 E(ANGL)=345.028 | | E(DIHE)=3884.988 E(IMPR)=97.106 E(VDW )=2549.819 E(ELEC)=-38002.700 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=37.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-30143.334 grad(E)=0.652 E(BOND)=941.748 E(ANGL)=345.084 | | E(DIHE)=3884.874 E(IMPR)=97.245 E(VDW )=2551.181 E(ELEC)=-38004.345 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=37.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-30144.613 grad(E)=1.018 E(BOND)=942.661 E(ANGL)=344.819 | | E(DIHE)=3884.777 E(IMPR)=97.654 E(VDW )=2554.878 E(ELEC)=-38010.269 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=37.265 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-30144.700 grad(E)=0.801 E(BOND)=942.405 E(ANGL)=344.825 | | E(DIHE)=3884.794 E(IMPR)=97.357 E(VDW )=2554.123 E(ELEC)=-38009.073 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=37.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-30145.966 grad(E)=0.696 E(BOND)=943.560 E(ANGL)=344.603 | | E(DIHE)=3884.746 E(IMPR)=97.299 E(VDW )=2557.042 E(ELEC)=-38014.114 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=37.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-30145.973 grad(E)=0.646 E(BOND)=943.463 E(ANGL)=344.606 | | E(DIHE)=3884.748 E(IMPR)=97.245 E(VDW )=2556.840 E(ELEC)=-38013.769 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-30147.215 grad(E)=0.456 E(BOND)=943.927 E(ANGL)=344.323 | | E(DIHE)=3884.645 E(IMPR)=97.122 E(VDW )=2558.564 E(ELEC)=-38016.650 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=37.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-30147.632 grad(E)=0.642 E(BOND)=944.642 E(ANGL)=344.196 | | E(DIHE)=3884.549 E(IMPR)=97.382 E(VDW )=2560.318 E(ELEC)=-38019.539 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=37.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-30148.621 grad(E)=1.020 E(BOND)=945.112 E(ANGL)=343.683 | | E(DIHE)=3884.345 E(IMPR)=97.906 E(VDW )=2563.605 E(ELEC)=-38024.007 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=37.123 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-30148.806 grad(E)=0.707 E(BOND)=944.888 E(ANGL)=343.767 | | E(DIHE)=3884.401 E(IMPR)=97.465 E(VDW )=2562.663 E(ELEC)=-38022.741 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=37.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-30150.129 grad(E)=0.548 E(BOND)=944.991 E(ANGL)=343.469 | | E(DIHE)=3884.300 E(IMPR)=97.134 E(VDW )=2564.844 E(ELEC)=-38025.617 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=37.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-30150.151 grad(E)=0.619 E(BOND)=945.049 E(ANGL)=343.453 | | E(DIHE)=3884.287 E(IMPR)=97.179 E(VDW )=2565.167 E(ELEC)=-38026.037 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=37.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-30151.418 grad(E)=0.565 E(BOND)=945.174 E(ANGL)=343.298 | | E(DIHE)=3884.385 E(IMPR)=96.931 E(VDW )=2566.921 E(ELEC)=-38028.905 | | E(HARM)=0.000 E(CDIH)=3.692 E(NCS )=0.000 E(NOE )=37.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-30151.488 grad(E)=0.709 E(BOND)=945.287 E(ANGL)=343.298 | | E(DIHE)=3884.417 E(IMPR)=97.021 E(VDW )=2567.448 E(ELEC)=-38029.751 | | E(HARM)=0.000 E(CDIH)=3.711 E(NCS )=0.000 E(NOE )=37.081 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-30152.776 grad(E)=0.653 E(BOND)=945.558 E(ANGL)=343.542 | | E(DIHE)=3884.458 E(IMPR)=96.783 E(VDW )=2569.686 E(ELEC)=-38033.568 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=37.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-30152.778 grad(E)=0.630 E(BOND)=945.539 E(ANGL)=343.527 | | E(DIHE)=3884.456 E(IMPR)=96.763 E(VDW )=2569.608 E(ELEC)=-38033.437 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=37.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-30154.138 grad(E)=0.473 E(BOND)=945.203 E(ANGL)=343.617 | | E(DIHE)=3884.425 E(IMPR)=96.647 E(VDW )=2571.361 E(ELEC)=-38036.048 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=37.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-30154.308 grad(E)=0.637 E(BOND)=945.192 E(ANGL)=343.763 | | E(DIHE)=3884.417 E(IMPR)=96.799 E(VDW )=2572.253 E(ELEC)=-38037.351 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=37.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1130705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-30154.872 grad(E)=1.204 E(BOND)=944.511 E(ANGL)=343.520 | | E(DIHE)=3884.287 E(IMPR)=97.855 E(VDW )=2574.935 E(ELEC)=-38040.612 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=37.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-30155.247 grad(E)=0.696 E(BOND)=944.678 E(ANGL)=343.548 | | E(DIHE)=3884.334 E(IMPR)=97.035 E(VDW )=2573.887 E(ELEC)=-38039.354 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=37.092 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-30156.404 grad(E)=0.445 E(BOND)=944.180 E(ANGL)=343.302 | | E(DIHE)=3884.286 E(IMPR)=96.971 E(VDW )=2575.503 E(ELEC)=-38041.345 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=37.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-30156.471 grad(E)=0.540 E(BOND)=944.105 E(ANGL)=343.278 | | E(DIHE)=3884.275 E(IMPR)=97.089 E(VDW )=2576.001 E(ELEC)=-38041.949 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=37.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-30157.547 grad(E)=0.401 E(BOND)=943.897 E(ANGL)=343.288 | | E(DIHE)=3884.288 E(IMPR)=96.922 E(VDW )=2577.288 E(ELEC)=-38043.949 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=37.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0002 ----------------------- | Etotal =-30157.841 grad(E)=0.583 E(BOND)=943.933 E(ANGL)=343.426 | | E(DIHE)=3884.310 E(IMPR)=97.026 E(VDW )=2578.411 E(ELEC)=-38045.664 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=37.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-30158.654 grad(E)=0.938 E(BOND)=944.638 E(ANGL)=343.773 | | E(DIHE)=3884.235 E(IMPR)=97.431 E(VDW )=2580.924 E(ELEC)=-38050.339 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=37.070 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-30158.815 grad(E)=0.645 E(BOND)=944.361 E(ANGL)=343.623 | | E(DIHE)=3884.253 E(IMPR)=97.059 E(VDW )=2580.191 E(ELEC)=-38048.992 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=37.072 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-30159.919 grad(E)=0.517 E(BOND)=944.947 E(ANGL)=343.645 | | E(DIHE)=3884.267 E(IMPR)=96.790 E(VDW )=2582.010 E(ELEC)=-38052.281 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=37.084 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-30159.938 grad(E)=0.588 E(BOND)=945.074 E(ANGL)=343.670 | | E(DIHE)=3884.271 E(IMPR)=96.831 E(VDW )=2582.291 E(ELEC)=-38052.782 | | E(HARM)=0.000 E(CDIH)=3.621 E(NCS )=0.000 E(NOE )=37.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-30161.016 grad(E)=0.522 E(BOND)=945.486 E(ANGL)=343.378 | | E(DIHE)=3884.409 E(IMPR)=96.581 E(VDW )=2584.045 E(ELEC)=-38055.708 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=37.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-30161.043 grad(E)=0.608 E(BOND)=945.603 E(ANGL)=343.350 | | E(DIHE)=3884.437 E(IMPR)=96.628 E(VDW )=2584.368 E(ELEC)=-38056.239 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=37.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-30161.936 grad(E)=0.749 E(BOND)=945.840 E(ANGL)=343.061 | | E(DIHE)=3884.536 E(IMPR)=96.843 E(VDW )=2586.476 E(ELEC)=-38059.578 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=37.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-30161.970 grad(E)=0.621 E(BOND)=945.768 E(ANGL)=343.086 | | E(DIHE)=3884.519 E(IMPR)=96.693 E(VDW )=2586.135 E(ELEC)=-38059.044 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=37.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-30163.036 grad(E)=0.506 E(BOND)=945.817 E(ANGL)=343.002 | | E(DIHE)=3884.476 E(IMPR)=96.592 E(VDW )=2587.999 E(ELEC)=-38061.803 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=37.234 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-30163.061 grad(E)=0.584 E(BOND)=945.868 E(ANGL)=343.015 | | E(DIHE)=3884.470 E(IMPR)=96.659 E(VDW )=2588.331 E(ELEC)=-38062.289 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=37.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-30163.864 grad(E)=0.694 E(BOND)=946.239 E(ANGL)=343.211 | | E(DIHE)=3884.355 E(IMPR)=96.901 E(VDW )=2590.181 E(ELEC)=-38065.662 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=37.291 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-30163.889 grad(E)=0.586 E(BOND)=946.159 E(ANGL)=343.165 | | E(DIHE)=3884.371 E(IMPR)=96.771 E(VDW )=2589.907 E(ELEC)=-38065.169 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=37.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-30164.934 grad(E)=0.397 E(BOND)=946.483 E(ANGL)=343.294 | | E(DIHE)=3884.278 E(IMPR)=96.715 E(VDW )=2591.409 E(ELEC)=-38068.072 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=37.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-30165.013 grad(E)=0.496 E(BOND)=946.699 E(ANGL)=343.398 | | E(DIHE)=3884.249 E(IMPR)=96.821 E(VDW )=2591.958 E(ELEC)=-38069.120 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=37.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-30166.080 grad(E)=0.425 E(BOND)=946.532 E(ANGL)=343.244 | | E(DIHE)=3884.207 E(IMPR)=96.589 E(VDW )=2593.220 E(ELEC)=-38070.922 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=37.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-30166.201 grad(E)=0.579 E(BOND)=946.577 E(ANGL)=343.249 | | E(DIHE)=3884.191 E(IMPR)=96.636 E(VDW )=2593.820 E(ELEC)=-38071.761 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=37.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-30166.750 grad(E)=0.927 E(BOND)=946.346 E(ANGL)=343.069 | | E(DIHE)=3884.181 E(IMPR)=96.779 E(VDW )=2595.537 E(ELEC)=-38073.872 | | E(HARM)=0.000 E(CDIH)=3.671 E(NCS )=0.000 E(NOE )=37.539 | | 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= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-30166.974 grad(E)=0.568 E(BOND)=946.357 E(ANGL)=343.085 | | E(DIHE)=3884.182 E(IMPR)=96.443 E(VDW )=2594.931 E(ELEC)=-38073.138 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=37.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-30167.917 grad(E)=0.401 E(BOND)=946.053 E(ANGL)=342.733 | | E(DIHE)=3884.280 E(IMPR)=96.247 E(VDW )=2595.909 E(ELEC)=-38074.351 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=37.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-30167.996 grad(E)=0.510 E(BOND)=946.017 E(ANGL)=342.648 | | E(DIHE)=3884.322 E(IMPR)=96.306 E(VDW )=2596.292 E(ELEC)=-38074.815 | | E(HARM)=0.000 E(CDIH)=3.679 E(NCS )=0.000 E(NOE )=37.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-30168.895 grad(E)=0.491 E(BOND)=946.111 E(ANGL)=342.394 | | E(DIHE)=3884.521 E(IMPR)=96.263 E(VDW )=2597.355 E(ELEC)=-38076.736 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=37.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-30168.902 grad(E)=0.533 E(BOND)=946.139 E(ANGL)=342.383 | | E(DIHE)=3884.540 E(IMPR)=96.299 E(VDW )=2597.453 E(ELEC)=-38076.910 | | E(HARM)=0.000 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=37.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-30169.529 grad(E)=0.712 E(BOND)=946.422 E(ANGL)=342.357 | | E(DIHE)=3884.700 E(IMPR)=96.510 E(VDW )=2598.608 E(ELEC)=-38079.257 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=37.536 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-30169.594 grad(E)=0.530 E(BOND)=946.315 E(ANGL)=342.339 | | E(DIHE)=3884.661 E(IMPR)=96.320 E(VDW )=2598.334 E(ELEC)=-38078.708 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=37.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-30170.399 grad(E)=0.466 E(BOND)=946.380 E(ANGL)=342.321 | | E(DIHE)=3884.638 E(IMPR)=96.380 E(VDW )=2599.146 E(ELEC)=-38080.366 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=37.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-30170.424 grad(E)=0.553 E(BOND)=946.430 E(ANGL)=342.339 | | E(DIHE)=3884.634 E(IMPR)=96.472 E(VDW )=2599.320 E(ELEC)=-38080.714 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=37.506 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-30171.084 grad(E)=0.637 E(BOND)=946.497 E(ANGL)=342.236 | | E(DIHE)=3884.621 E(IMPR)=96.729 E(VDW )=2600.275 E(ELEC)=-38082.529 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=37.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-30171.113 grad(E)=0.520 E(BOND)=946.462 E(ANGL)=342.237 | | E(DIHE)=3884.623 E(IMPR)=96.589 E(VDW )=2600.110 E(ELEC)=-38082.221 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=37.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-30171.966 grad(E)=0.345 E(BOND)=946.443 E(ANGL)=342.061 | | E(DIHE)=3884.743 E(IMPR)=96.456 E(VDW )=2600.850 E(ELEC)=-38083.616 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=37.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-30172.126 grad(E)=0.458 E(BOND)=946.560 E(ANGL)=342.024 | | E(DIHE)=3884.827 E(IMPR)=96.539 E(VDW )=2601.347 E(ELEC)=-38084.529 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=37.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-30173.052 grad(E)=0.408 E(BOND)=946.782 E(ANGL)=342.165 | | E(DIHE)=3884.796 E(IMPR)=96.512 E(VDW )=2602.313 E(ELEC)=-38086.717 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=37.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-30173.084 grad(E)=0.488 E(BOND)=946.886 E(ANGL)=342.232 | | E(DIHE)=3884.791 E(IMPR)=96.576 E(VDW )=2602.533 E(ELEC)=-38087.205 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=37.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-30173.617 grad(E)=0.832 E(BOND)=947.274 E(ANGL)=342.185 | | E(DIHE)=3884.834 E(IMPR)=96.901 E(VDW )=2603.757 E(ELEC)=-38089.731 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=37.502 | | 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= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-30173.748 grad(E)=0.556 E(BOND)=947.099 E(ANGL)=342.165 | | E(DIHE)=3884.819 E(IMPR)=96.608 E(VDW )=2603.376 E(ELEC)=-38088.956 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=37.493 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-30174.529 grad(E)=0.392 E(BOND)=947.272 E(ANGL)=341.970 | | E(DIHE)=3884.869 E(IMPR)=96.487 E(VDW )=2604.168 E(ELEC)=-38090.492 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=37.517 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-30174.555 grad(E)=0.461 E(BOND)=947.346 E(ANGL)=341.952 | | E(DIHE)=3884.882 E(IMPR)=96.536 E(VDW )=2604.341 E(ELEC)=-38090.822 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=37.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-30175.270 grad(E)=0.381 E(BOND)=947.234 E(ANGL)=341.759 | | E(DIHE)=3884.940 E(IMPR)=96.476 E(VDW )=2604.845 E(ELEC)=-38091.714 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=37.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-30175.340 grad(E)=0.505 E(BOND)=947.250 E(ANGL)=341.717 | | E(DIHE)=3884.967 E(IMPR)=96.568 E(VDW )=2605.063 E(ELEC)=-38092.090 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=37.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-30175.867 grad(E)=0.673 E(BOND)=947.171 E(ANGL)=341.784 | | E(DIHE)=3885.077 E(IMPR)=96.546 E(VDW )=2605.713 E(ELEC)=-38093.326 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=37.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-30175.931 grad(E)=0.491 E(BOND)=947.153 E(ANGL)=341.746 | | E(DIHE)=3885.049 E(IMPR)=96.424 E(VDW )=2605.549 E(ELEC)=-38093.021 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=37.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-30176.577 grad(E)=0.418 E(BOND)=947.016 E(ANGL)=341.910 | | E(DIHE)=3885.089 E(IMPR)=96.317 E(VDW )=2605.955 E(ELEC)=-38094.041 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=37.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-30176.594 grad(E)=0.487 E(BOND)=947.015 E(ANGL)=341.956 | | E(DIHE)=3885.098 E(IMPR)=96.359 E(VDW )=2606.033 E(ELEC)=-38094.233 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=37.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-30177.210 grad(E)=0.516 E(BOND)=946.894 E(ANGL)=342.196 | | E(DIHE)=3885.151 E(IMPR)=96.322 E(VDW )=2606.491 E(ELEC)=-38095.452 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=37.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-30177.212 grad(E)=0.487 E(BOND)=946.893 E(ANGL)=342.178 | | E(DIHE)=3885.148 E(IMPR)=96.302 E(VDW )=2606.465 E(ELEC)=-38095.386 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=37.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-30177.940 grad(E)=0.368 E(BOND)=946.712 E(ANGL)=342.299 | | E(DIHE)=3885.164 E(IMPR)=96.173 E(VDW )=2606.820 E(ELEC)=-38096.249 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=37.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-30177.963 grad(E)=0.434 E(BOND)=946.707 E(ANGL)=342.346 | | E(DIHE)=3885.170 E(IMPR)=96.217 E(VDW )=2606.900 E(ELEC)=-38096.434 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=37.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-30178.722 grad(E)=0.327 E(BOND)=946.482 E(ANGL)=342.279 | | E(DIHE)=3885.256 E(IMPR)=96.017 E(VDW )=2607.101 E(ELEC)=-38096.889 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=37.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-30178.782 grad(E)=0.418 E(BOND)=946.476 E(ANGL)=342.299 | | E(DIHE)=3885.291 E(IMPR)=96.026 E(VDW )=2607.180 E(ELEC)=-38097.056 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=37.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0004 ----------------------- | Etotal =-30179.323 grad(E)=0.665 E(BOND)=946.600 E(ANGL)=342.082 | | E(DIHE)=3885.404 E(IMPR)=96.099 E(VDW )=2607.354 E(ELEC)=-38097.823 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=37.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-30179.369 grad(E)=0.512 E(BOND)=946.535 E(ANGL)=342.106 | | E(DIHE)=3885.378 E(IMPR)=95.988 E(VDW )=2607.313 E(ELEC)=-38097.656 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=37.442 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-30179.959 grad(E)=0.429 E(BOND)=946.947 E(ANGL)=342.111 | | E(DIHE)=3885.423 E(IMPR)=95.831 E(VDW )=2607.417 E(ELEC)=-38098.657 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=37.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-30179.959 grad(E)=0.431 E(BOND)=946.949 E(ANGL)=342.112 | | E(DIHE)=3885.424 E(IMPR)=95.832 E(VDW )=2607.417 E(ELEC)=-38098.662 | | E(HARM)=0.000 E(CDIH)=3.548 E(NCS )=0.000 E(NOE )=37.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-30180.539 grad(E)=0.331 E(BOND)=947.331 E(ANGL)=342.267 | | E(DIHE)=3885.400 E(IMPR)=95.771 E(VDW )=2607.426 E(ELEC)=-38099.669 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=37.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-30180.649 grad(E)=0.470 E(BOND)=947.665 E(ANGL)=342.422 | | E(DIHE)=3885.387 E(IMPR)=95.860 E(VDW )=2607.438 E(ELEC)=-38100.339 | | E(HARM)=0.000 E(CDIH)=3.494 E(NCS )=0.000 E(NOE )=37.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-30181.016 grad(E)=0.697 E(BOND)=948.311 E(ANGL)=342.568 | | E(DIHE)=3885.290 E(IMPR)=96.138 E(VDW )=2607.391 E(ELEC)=-38101.623 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=37.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-30181.119 grad(E)=0.453 E(BOND)=948.066 E(ANGL)=342.497 | | E(DIHE)=3885.320 E(IMPR)=95.900 E(VDW )=2607.403 E(ELEC)=-38101.215 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=37.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-30181.716 grad(E)=0.329 E(BOND)=948.233 E(ANGL)=342.374 | | E(DIHE)=3885.273 E(IMPR)=95.894 E(VDW )=2607.308 E(ELEC)=-38101.736 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=37.462 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-30181.790 grad(E)=0.440 E(BOND)=948.380 E(ANGL)=342.353 | | E(DIHE)=3885.252 E(IMPR)=96.000 E(VDW )=2607.265 E(ELEC)=-38101.994 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=37.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-30182.264 grad(E)=0.562 E(BOND)=948.356 E(ANGL)=342.185 | | E(DIHE)=3885.183 E(IMPR)=96.027 E(VDW )=2607.194 E(ELEC)=-38102.212 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=37.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-30182.291 grad(E)=0.449 E(BOND)=948.339 E(ANGL)=342.202 | | E(DIHE)=3885.195 E(IMPR)=95.946 E(VDW )=2607.205 E(ELEC)=-38102.172 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=37.506 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-30182.910 grad(E)=0.320 E(BOND)=948.207 E(ANGL)=342.167 | | E(DIHE)=3885.134 E(IMPR)=95.858 E(VDW )=2607.113 E(ELEC)=-38102.408 | | E(HARM)=0.000 E(CDIH)=3.473 E(NCS )=0.000 E(NOE )=37.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-30182.945 grad(E)=0.394 E(BOND)=948.211 E(ANGL)=342.183 | | E(DIHE)=3885.116 E(IMPR)=95.906 E(VDW )=2607.088 E(ELEC)=-38102.479 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=37.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-30183.564 grad(E)=0.357 E(BOND)=948.129 E(ANGL)=342.233 | | E(DIHE)=3885.201 E(IMPR)=95.805 E(VDW )=2606.989 E(ELEC)=-38103.006 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=37.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-30183.600 grad(E)=0.449 E(BOND)=948.148 E(ANGL)=342.276 | | E(DIHE)=3885.229 E(IMPR)=95.848 E(VDW )=2606.962 E(ELEC)=-38103.165 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=37.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-30183.913 grad(E)=0.686 E(BOND)=947.892 E(ANGL)=342.366 | | E(DIHE)=3885.365 E(IMPR)=96.013 E(VDW )=2606.781 E(ELEC)=-38103.551 | | E(HARM)=0.000 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=37.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-30184.030 grad(E)=0.426 E(BOND)=947.941 E(ANGL)=342.310 | | E(DIHE)=3885.318 E(IMPR)=95.803 E(VDW )=2606.840 E(ELEC)=-38103.420 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=37.689 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-30184.550 grad(E)=0.298 E(BOND)=947.566 E(ANGL)=342.244 | | E(DIHE)=3885.330 E(IMPR)=95.818 E(VDW )=2606.687 E(ELEC)=-38103.447 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=37.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-30184.610 grad(E)=0.391 E(BOND)=947.439 E(ANGL)=342.245 | | E(DIHE)=3885.337 E(IMPR)=95.917 E(VDW )=2606.617 E(ELEC)=-38103.458 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=37.750 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.411 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.271 E(NOE)= 3.662 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.513 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.411 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.271 E(NOE)= 3.662 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.882 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.112 E(NOE)= 0.628 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.297 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.147 E(NOE)= 1.076 ========== spectrum 1 restraint 513 ========== set-i-atoms 107 ASN HD22 set-j-atoms 109 GLU HB1 R= 5.474 NOE= 0.00 (- 0.00/+ 5.32) Delta= -0.154 E(NOE)= 1.185 ========== spectrum 1 restraint 545 ========== set-i-atoms 19 ASN HD22 set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 3.570 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.207 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.127 E(NOE)= 0.809 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.981 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.161 E(NOE)= 1.293 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.541 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.171 E(NOE)= 1.459 ========== spectrum 1 restraint 658 ========== set-i-atoms 16 GLN HA set-j-atoms 17 LEU HN R= 3.089 NOE= 0.00 (- 0.00/+ 2.90) Delta= -0.189 E(NOE)= 1.786 ========== spectrum 1 restraint 676 ========== set-i-atoms 15 LEU HA set-j-atoms 16 GLN HN R= 3.409 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.169 E(NOE)= 1.424 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.316 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.166 E(NOE)= 1.373 ========== spectrum 1 restraint 965 ========== set-i-atoms 54 ARG HD1 set-j-atoms 130 TRP HE1 R= 5.674 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.174 E(NOE)= 1.516 ========== spectrum 1 restraint 1100 ========== set-i-atoms 107 ASN HN set-j-atoms 108 SER HN R= 3.381 NOE= 0.00 (- 0.00/+ 3.26) Delta= -0.121 E(NOE)= 0.731 ========== spectrum 1 restraint 1107 ========== set-i-atoms 95 TYR HD1 95 TYR HD2 set-j-atoms 119 ILE HD11 119 ILE HD12 119 ILE HD13 R= 4.766 NOE= 0.00 (- 0.00/+ 4.65) Delta= -0.116 E(NOE)= 0.678 ========== 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= 4.978 NOE= 0.00 (- 0.00/+ 4.86) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 1186 ========== set-i-atoms 147 PHE HE1 147 PHE HE2 set-j-atoms 150 ILE HB R= 4.424 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.114 E(NOE)= 0.645 ========== 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= 4.147 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.157 E(NOE)= 1.238 ========== spectrum 1 restraint 1428 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.922 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.142 E(NOE)= 1.009 ========== spectrum 1 restraint 1513 ========== set-i-atoms 54 ARG HB1 54 ARG HB2 set-j-atoms 130 TRP HN R= 5.209 NOE= 0.00 (- 0.00/+ 5.10) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 1579 ========== set-i-atoms 68 LYS HA set-j-atoms 68 LYS HD1 68 LYS HD2 R= 3.972 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 1773 ========== set-i-atoms 104 ARG HD1 104 ARG HD2 set-j-atoms 107 ASN HN R= 5.041 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.131 E(NOE)= 0.854 ========== 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= 4.156 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 1979 ========== set-i-atoms 167 HIS HB1 167 HIS HB2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 3.941 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.111 E(NOE)= 0.618 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 24 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 24 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.194831E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.555 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.554569 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 15 N | 15 CA ) 1.408 1.458 -0.050 0.626 250.000 ( 52 C | 53 N ) 1.279 1.329 -0.050 0.634 250.000 ( 111 C | 112 N ) 1.275 1.329 -0.054 0.740 250.000 ( 150 CA | 150 CB ) 1.590 1.540 0.050 0.637 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187043E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 CD2 | 7 NE2 | 7 HE2 ) 119.957 125.505 -5.548 0.469 50.000 ( 15 CG | 15 CD2 | 15 HD23) 101.667 109.473 -7.805 0.928 50.000 ( 17 HN | 17 N | 17 CA ) 124.314 119.237 5.077 0.393 50.000 ( 16 C | 17 N | 17 HN ) 112.416 119.249 -6.833 0.711 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.835 120.002 -5.167 0.407 50.000 ( 58 CA | 58 CB | 58 CG ) 119.091 114.059 5.032 1.929 250.000 ( 58 CB | 58 CG | 58 CD ) 116.760 111.312 5.448 2.261 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.269 120.002 -5.733 0.501 50.000 ( 58 HH21| 58 NH2 | 58 HH22) 113.972 120.002 -6.030 0.554 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 113.627 120.002 -6.375 0.619 50.000 ( 140 CE | 140 NZ | 140 HZ3 ) 114.589 109.469 5.120 0.399 50.000 ( 167 CD2 | 167 NE2 | 167 HE2 ) 120.159 125.505 -5.347 0.435 50.000 ( 170 N | 170 CA | 170 C ) 105.351 111.140 -5.788 2.552 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 13 RMS deviation= 1.029 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02878 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 13.0000 (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 ) 173.178 180.000 6.822 1.418 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 174.865 180.000 5.135 0.803 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.997 180.000 5.003 0.763 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 173.922 180.000 6.078 1.125 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.728 180.000 -8.272 2.084 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -173.872 180.000 -6.128 1.144 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -172.168 180.000 -7.832 1.869 100.000 0 ( 24 CA | 24 C | 25 N | 25 CA ) -173.715 180.000 -6.285 1.203 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -174.480 180.000 -5.520 0.928 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.564 180.000 5.436 0.900 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.370 180.000 -5.630 0.966 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) 174.985 180.000 5.015 0.766 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -172.865 180.000 -7.135 1.551 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.688 180.000 6.312 1.214 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.278 180.000 -9.722 2.879 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.955 180.000 6.045 1.113 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.905 180.000 5.095 0.791 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -173.178 180.000 -6.822 1.418 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) 174.419 180.000 5.581 0.949 100.000 0 ( 114 CA | 114 C | 115 N | 115 CA ) 174.418 180.000 5.582 0.949 100.000 0 ( 116 CA | 116 C | 117 N | 117 CA ) -173.594 180.000 -6.406 1.250 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.393 180.000 -8.607 2.257 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -173.708 180.000 -6.292 1.206 100.000 0 ( 126 CA | 126 C | 127 N | 127 CA ) -174.647 180.000 -5.353 0.873 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) -171.187 180.000 -8.813 2.366 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.275 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.27547 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 8128 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8128 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 288218 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6292.282 grad(E)=2.809 E(BOND)=82.074 E(ANGL)=272.326 | | E(DIHE)=777.067 E(IMPR)=95.917 E(VDW )=-729.430 E(ELEC)=-6831.528 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=37.750 | | 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 | ------------------------------------------------------------------------------- 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 8128 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_1.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= 8128 current= 0 HEAP: maximum use= 3304745 current use= 822672 X-PLOR: total CPU time= 1605.8400 s X-PLOR: entry time at 11:43:26 4-Feb-06 X-PLOR: exit time at 12:10:12 4-Feb-06