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 11:28:47 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.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_4.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4393.14 COOR>REMARK E-NOE_restraints: 25.2932 COOR>REMARK E-CDIH_restraints: 5.37974 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.594774E-02 COOR>REMARK RMS-CDIH_restraints: 0.683529 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 18 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:32:04 created by user: COOR>ATOM 1 HA1 GLY 1 39.459 42.106 -15.707 1.00 38.98 COOR>ATOM 2 HA2 GLY 1 38.523 42.823 -14.404 1.00 38.98 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.459000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.116000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 44.418000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.156000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 12.954000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.721000 X-PLOR>evaluate ($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= 2812(MAXA= 36000) NBOND= 2840(MAXB= 36000) NTHETA= 5119(MAXT= 36000) NGRP= 181(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 3272(MAXB= 36000) NTHETA= 5335(MAXT= 36000) NGRP= 397(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 5339(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 5123(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3472(MAXA= 36000) NBOND= 3280(MAXB= 36000) NTHETA= 5339(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2917(MAXA= 36000) NBOND= 2910(MAXB= 36000) NTHETA= 5154(MAXT= 36000) NGRP= 216(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3565(MAXA= 36000) NBOND= 3342(MAXB= 36000) NTHETA= 5370(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3055(MAXA= 36000) NBOND= 3002(MAXB= 36000) NTHETA= 5200(MAXT= 36000) NGRP= 262(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3703(MAXA= 36000) NBOND= 3434(MAXB= 36000) NTHETA= 5416(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 5225(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 5441(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 3052(MAXB= 36000) NTHETA= 5225(MAXT= 36000) NGRP= 287(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3484(MAXB= 36000) NTHETA= 5441(MAXT= 36000) NGRP= 503(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3310(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 5285(MAXT= 36000) NGRP= 347(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3958(MAXA= 36000) NBOND= 3604(MAXB= 36000) NTHETA= 5501(MAXT= 36000) NGRP= 563(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3238(MAXB= 36000) NTHETA= 5318(MAXT= 36000) NGRP= 380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 5534(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3238(MAXB= 36000) NTHETA= 5318(MAXT= 36000) NGRP= 380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 5534(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3238(MAXB= 36000) NTHETA= 5318(MAXT= 36000) NGRP= 380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3670(MAXB= 36000) NTHETA= 5534(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 3242(MAXB= 36000) NTHETA= 5320(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3674(MAXB= 36000) NTHETA= 5536(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 3242(MAXB= 36000) NTHETA= 5320(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3674(MAXB= 36000) NTHETA= 5536(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 3242(MAXB= 36000) NTHETA= 5320(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3674(MAXB= 36000) NTHETA= 5536(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3415(MAXA= 36000) NBOND= 3242(MAXB= 36000) NTHETA= 5320(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4063(MAXA= 36000) NBOND= 3674(MAXB= 36000) NTHETA= 5536(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3421(MAXA= 36000) NBOND= 3246(MAXB= 36000) NTHETA= 5322(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4069(MAXA= 36000) NBOND= 3678(MAXB= 36000) NTHETA= 5538(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3517(MAXA= 36000) NBOND= 3310(MAXB= 36000) NTHETA= 5354(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3742(MAXB= 36000) NTHETA= 5570(MAXT= 36000) NGRP= 632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3661(MAXA= 36000) NBOND= 3406(MAXB= 36000) NTHETA= 5402(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3703(MAXA= 36000) NBOND= 3434(MAXB= 36000) NTHETA= 5416(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4351(MAXA= 36000) NBOND= 3866(MAXB= 36000) NTHETA= 5632(MAXT= 36000) NGRP= 694(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3793(MAXA= 36000) NBOND= 3494(MAXB= 36000) NTHETA= 5446(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4441(MAXA= 36000) NBOND= 3926(MAXB= 36000) NTHETA= 5662(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3700(MAXB= 36000) NTHETA= 5549(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4750(MAXA= 36000) NBOND= 4132(MAXB= 36000) NTHETA= 5765(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3856(MAXB= 36000) NTHETA= 5627(MAXT= 36000) NGRP= 689(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4984(MAXA= 36000) NBOND= 4288(MAXB= 36000) NTHETA= 5843(MAXT= 36000) NGRP= 905(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4480(MAXA= 36000) NBOND= 3952(MAXB= 36000) NTHETA= 5675(MAXT= 36000) NGRP= 737(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5128(MAXA= 36000) NBOND= 4384(MAXB= 36000) NTHETA= 5891(MAXT= 36000) NGRP= 953(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 4074(MAXB= 36000) NTHETA= 5736(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4506(MAXB= 36000) NTHETA= 5952(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4900(MAXA= 36000) NBOND= 4232(MAXB= 36000) NTHETA= 5815(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4664(MAXB= 36000) NTHETA= 6031(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5101(MAXA= 36000) NBOND= 4366(MAXB= 36000) NTHETA= 5882(MAXT= 36000) NGRP= 944(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5749(MAXA= 36000) NBOND= 4798(MAXB= 36000) NTHETA= 6098(MAXT= 36000) NGRP= 1160(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4412(MAXB= 36000) NTHETA= 5905(MAXT= 36000) NGRP= 967(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4844(MAXB= 36000) NTHETA= 6121(MAXT= 36000) NGRP= 1183(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4526(MAXB= 36000) NTHETA= 5962(MAXT= 36000) NGRP= 1024(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 4958(MAXB= 36000) NTHETA= 6178(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5389(MAXA= 36000) NBOND= 4558(MAXB= 36000) NTHETA= 5978(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6037(MAXA= 36000) NBOND= 4990(MAXB= 36000) NTHETA= 6194(MAXT= 36000) NGRP= 1256(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5593(MAXA= 36000) NBOND= 4694(MAXB= 36000) NTHETA= 6046(MAXT= 36000) NGRP= 1108(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6241(MAXA= 36000) NBOND= 5126(MAXB= 36000) NTHETA= 6262(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5773(MAXA= 36000) NBOND= 4814(MAXB= 36000) NTHETA= 6106(MAXT= 36000) NGRP= 1168(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6421(MAXA= 36000) NBOND= 5246(MAXB= 36000) NTHETA= 6322(MAXT= 36000) NGRP= 1384(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5788(MAXA= 36000) NBOND= 4824(MAXB= 36000) NTHETA= 6111(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6436(MAXA= 36000) NBOND= 5256(MAXB= 36000) NTHETA= 6327(MAXT= 36000) NGRP= 1389(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5995(MAXA= 36000) NBOND= 4962(MAXB= 36000) NTHETA= 6180(MAXT= 36000) NGRP= 1242(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6643(MAXA= 36000) NBOND= 5394(MAXB= 36000) NTHETA= 6396(MAXT= 36000) NGRP= 1458(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6037(MAXA= 36000) NBOND= 4990(MAXB= 36000) NTHETA= 6194(MAXT= 36000) NGRP= 1256(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6685(MAXA= 36000) NBOND= 5422(MAXB= 36000) NTHETA= 6410(MAXT= 36000) NGRP= 1472(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6268(MAXA= 36000) NBOND= 5144(MAXB= 36000) NTHETA= 6271(MAXT= 36000) NGRP= 1333(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5576(MAXB= 36000) NTHETA= 6487(MAXT= 36000) NGRP= 1549(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 5186(MAXB= 36000) NTHETA= 6292(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5618(MAXB= 36000) NTHETA= 6508(MAXT= 36000) NGRP= 1570(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6367(MAXA= 36000) NBOND= 5210(MAXB= 36000) NTHETA= 6304(MAXT= 36000) NGRP= 1366(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7015(MAXA= 36000) NBOND= 5642(MAXB= 36000) NTHETA= 6520(MAXT= 36000) NGRP= 1582(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5328(MAXB= 36000) NTHETA= 6363(MAXT= 36000) NGRP= 1425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7192(MAXA= 36000) NBOND= 5760(MAXB= 36000) NTHETA= 6579(MAXT= 36000) NGRP= 1641(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6712(MAXA= 36000) NBOND= 5440(MAXB= 36000) NTHETA= 6419(MAXT= 36000) NGRP= 1481(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7360(MAXA= 36000) NBOND= 5872(MAXB= 36000) NTHETA= 6635(MAXT= 36000) NGRP= 1697(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5450(MAXB= 36000) NTHETA= 6424(MAXT= 36000) NGRP= 1486(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6841(MAXA= 36000) NBOND= 5526(MAXB= 36000) NTHETA= 6462(MAXT= 36000) NGRP= 1524(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7489(MAXA= 36000) NBOND= 5958(MAXB= 36000) NTHETA= 6678(MAXT= 36000) NGRP= 1740(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5658(MAXB= 36000) NTHETA= 6528(MAXT= 36000) NGRP= 1590(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6090(MAXB= 36000) NTHETA= 6744(MAXT= 36000) NGRP= 1806(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000) NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7756(MAXA= 36000) NBOND= 6136(MAXB= 36000) NTHETA= 6767(MAXT= 36000) NGRP= 1829(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7108(MAXA= 36000) NBOND= 5704(MAXB= 36000) NTHETA= 6551(MAXT= 36000) NGRP= 1613(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7756(MAXA= 36000) NBOND= 6136(MAXB= 36000) NTHETA= 6767(MAXT= 36000) NGRP= 1829(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5822(MAXB= 36000) NTHETA= 6610(MAXT= 36000) NGRP= 1672(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7933(MAXA= 36000) NBOND= 6254(MAXB= 36000) NTHETA= 6826(MAXT= 36000) NGRP= 1888(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7960(MAXA= 36000) NBOND= 6272(MAXB= 36000) NTHETA= 6835(MAXT= 36000) NGRP= 1897(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6000(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1761(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6000(MAXB= 36000) NTHETA= 6699(MAXT= 36000) NGRP= 1761(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8200(MAXA= 36000) NBOND= 6432(MAXB= 36000) NTHETA= 6915(MAXT= 36000) NGRP= 1977(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7705(MAXA= 36000) NBOND= 6102(MAXB= 36000) NTHETA= 6750(MAXT= 36000) NGRP= 1812(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8353(MAXA= 36000) NBOND= 6534(MAXB= 36000) NTHETA= 6966(MAXT= 36000) NGRP= 2028(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7948(MAXA= 36000) NBOND= 6264(MAXB= 36000) NTHETA= 6831(MAXT= 36000) NGRP= 1893(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8596(MAXA= 36000) NBOND= 6696(MAXB= 36000) NTHETA= 7047(MAXT= 36000) NGRP= 2109(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8089(MAXA= 36000) NBOND= 6358(MAXB= 36000) NTHETA= 6878(MAXT= 36000) NGRP= 1940(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8737(MAXA= 36000) NBOND= 6790(MAXB= 36000) NTHETA= 7094(MAXT= 36000) NGRP= 2156(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8089(MAXA= 36000) NBOND= 6358(MAXB= 36000) NTHETA= 6878(MAXT= 36000) NGRP= 1940(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8737(MAXA= 36000) NBOND= 6790(MAXB= 36000) NTHETA= 7094(MAXT= 36000) NGRP= 2156(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8134(MAXA= 36000) NBOND= 6388(MAXB= 36000) NTHETA= 6893(MAXT= 36000) NGRP= 1955(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8782(MAXA= 36000) NBOND= 6820(MAXB= 36000) NTHETA= 7109(MAXT= 36000) NGRP= 2171(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8305(MAXA= 36000) NBOND= 6502(MAXB= 36000) NTHETA= 6950(MAXT= 36000) NGRP= 2012(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8953(MAXA= 36000) NBOND= 6934(MAXB= 36000) NTHETA= 7166(MAXT= 36000) NGRP= 2228(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8962(MAXA= 36000) NBOND= 6940(MAXB= 36000) NTHETA= 7169(MAXT= 36000) NGRP= 2231(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8962(MAXA= 36000) NBOND= 6940(MAXB= 36000) NTHETA= 7169(MAXT= 36000) NGRP= 2231(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8317(MAXA= 36000) NBOND= 6510(MAXB= 36000) NTHETA= 6954(MAXT= 36000) NGRP= 2016(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8965(MAXA= 36000) NBOND= 6942(MAXB= 36000) NTHETA= 7170(MAXT= 36000) NGRP= 2232(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8395(MAXA= 36000) NBOND= 6562(MAXB= 36000) NTHETA= 6980(MAXT= 36000) NGRP= 2042(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9043(MAXA= 36000) NBOND= 6994(MAXB= 36000) NTHETA= 7196(MAXT= 36000) NGRP= 2258(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8395(MAXA= 36000) NBOND= 6562(MAXB= 36000) NTHETA= 6980(MAXT= 36000) NGRP= 2042(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9043(MAXA= 36000) NBOND= 6994(MAXB= 36000) NTHETA= 7196(MAXT= 36000) NGRP= 2258(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8395(MAXA= 36000) NBOND= 6562(MAXB= 36000) NTHETA= 6980(MAXT= 36000) NGRP= 2042(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9043(MAXA= 36000) NBOND= 6994(MAXB= 36000) NTHETA= 7196(MAXT= 36000) NGRP= 2258(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8404(MAXA= 36000) NBOND= 6568(MAXB= 36000) NTHETA= 6983(MAXT= 36000) NGRP= 2045(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9052(MAXA= 36000) NBOND= 7000(MAXB= 36000) NTHETA= 7199(MAXT= 36000) NGRP= 2261(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8431(MAXA= 36000) NBOND= 6586(MAXB= 36000) NTHETA= 6992(MAXT= 36000) NGRP= 2054(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9079(MAXA= 36000) NBOND= 7018(MAXB= 36000) NTHETA= 7208(MAXT= 36000) NGRP= 2270(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8431(MAXA= 36000) NBOND= 6586(MAXB= 36000) NTHETA= 6992(MAXT= 36000) NGRP= 2054(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9079(MAXA= 36000) NBOND= 7018(MAXB= 36000) NTHETA= 7208(MAXT= 36000) NGRP= 2270(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8431(MAXA= 36000) NBOND= 6586(MAXB= 36000) NTHETA= 6992(MAXT= 36000) NGRP= 2054(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9079(MAXA= 36000) NBOND= 7018(MAXB= 36000) NTHETA= 7208(MAXT= 36000) NGRP= 2270(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8506(MAXA= 36000) NBOND= 6636(MAXB= 36000) NTHETA= 7017(MAXT= 36000) NGRP= 2079(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9154(MAXA= 36000) NBOND= 7068(MAXB= 36000) NTHETA= 7233(MAXT= 36000) NGRP= 2295(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8677(MAXA= 36000) NBOND= 6750(MAXB= 36000) NTHETA= 7074(MAXT= 36000) NGRP= 2136(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9325(MAXA= 36000) NBOND= 7182(MAXB= 36000) NTHETA= 7290(MAXT= 36000) NGRP= 2352(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8725(MAXA= 36000) NBOND= 6782(MAXB= 36000) NTHETA= 7090(MAXT= 36000) NGRP= 2152(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9373(MAXA= 36000) NBOND= 7214(MAXB= 36000) NTHETA= 7306(MAXT= 36000) NGRP= 2368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8725(MAXA= 36000) NBOND= 6782(MAXB= 36000) NTHETA= 7090(MAXT= 36000) NGRP= 2152(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9373(MAXA= 36000) NBOND= 7214(MAXB= 36000) NTHETA= 7306(MAXT= 36000) NGRP= 2368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8752(MAXA= 36000) NBOND= 6800(MAXB= 36000) NTHETA= 7099(MAXT= 36000) NGRP= 2161(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9400(MAXA= 36000) NBOND= 7232(MAXB= 36000) NTHETA= 7315(MAXT= 36000) NGRP= 2377(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8896(MAXA= 36000) NBOND= 6896(MAXB= 36000) NTHETA= 7147(MAXT= 36000) NGRP= 2209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9544(MAXA= 36000) NBOND= 7328(MAXB= 36000) NTHETA= 7363(MAXT= 36000) NGRP= 2425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8896(MAXA= 36000) NBOND= 6896(MAXB= 36000) NTHETA= 7147(MAXT= 36000) NGRP= 2209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9544(MAXA= 36000) NBOND= 7328(MAXB= 36000) NTHETA= 7363(MAXT= 36000) NGRP= 2425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8896(MAXA= 36000) NBOND= 6896(MAXB= 36000) NTHETA= 7147(MAXT= 36000) NGRP= 2209(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9544(MAXA= 36000) NBOND= 7328(MAXB= 36000) NTHETA= 7363(MAXT= 36000) NGRP= 2425(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8926(MAXA= 36000) NBOND= 6916(MAXB= 36000) NTHETA= 7157(MAXT= 36000) NGRP= 2219(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9574(MAXA= 36000) NBOND= 7348(MAXB= 36000) NTHETA= 7373(MAXT= 36000) NGRP= 2435(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9145(MAXA= 36000) NBOND= 7062(MAXB= 36000) NTHETA= 7230(MAXT= 36000) NGRP= 2292(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9793(MAXA= 36000) NBOND= 7494(MAXB= 36000) NTHETA= 7446(MAXT= 36000) NGRP= 2508(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9166(MAXA= 36000) NBOND= 7076(MAXB= 36000) NTHETA= 7237(MAXT= 36000) NGRP= 2299(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9814(MAXA= 36000) NBOND= 7508(MAXB= 36000) NTHETA= 7453(MAXT= 36000) NGRP= 2515(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9166(MAXA= 36000) NBOND= 7076(MAXB= 36000) NTHETA= 7237(MAXT= 36000) NGRP= 2299(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9814(MAXA= 36000) NBOND= 7508(MAXB= 36000) NTHETA= 7453(MAXT= 36000) NGRP= 2515(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9166(MAXA= 36000) NBOND= 7076(MAXB= 36000) NTHETA= 7237(MAXT= 36000) NGRP= 2299(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9814(MAXA= 36000) NBOND= 7508(MAXB= 36000) NTHETA= 7453(MAXT= 36000) NGRP= 2515(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9355(MAXA= 36000) NBOND= 7202(MAXB= 36000) NTHETA= 7300(MAXT= 36000) NGRP= 2362(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10003(MAXA= 36000) NBOND= 7634(MAXB= 36000) NTHETA= 7516(MAXT= 36000) NGRP= 2578(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10012(MAXA= 36000) NBOND= 7640(MAXB= 36000) NTHETA= 7519(MAXT= 36000) NGRP= 2581(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(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= 9364(MAXA= 36000) NBOND= 7208(MAXB= 36000) NTHETA= 7303(MAXT= 36000) NGRP= 2365(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 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 3 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 1 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN: 2 atoms have been selected out of 9364 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 9364 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9364 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9364 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9364 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6570 atoms have been selected out of 9364 SELRPN: 6570 atoms have been selected out of 9364 SELRPN: 6570 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9364 SELRPN: 2794 atoms have been selected out of 9364 SELRPN: 2794 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19710 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22236 exclusions, 7197 interactions(1-4) and 15039 GB exclusions NBONDS: found 903829 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19183.562 grad(E)=10.367 E(BOND)=2.974 E(ANGL)=5.050 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1483.698 E(ELEC)=-21890.447 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19277.652 grad(E)=9.337 E(BOND)=5.285 E(ANGL)=8.516 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1475.147 E(ELEC)=-21981.763 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19608.713 grad(E)=7.598 E(BOND)=176.457 E(ANGL)=254.629 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1413.991 E(ELEC)=-22668.954 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19920.533 grad(E)=5.688 E(BOND)=407.551 E(ANGL)=111.538 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1372.294 E(ELEC)=-23027.080 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20059.105 grad(E)=6.285 E(BOND)=848.470 E(ANGL)=22.027 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1325.746 E(ELEC)=-23470.512 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20494.066 grad(E)=5.553 E(BOND)=926.912 E(ANGL)=27.173 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1324.536 E(ELEC)=-23987.851 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-20763.512 grad(E)=8.413 E(BOND)=1485.632 E(ANGL)=67.921 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1349.049 E(ELEC)=-24881.277 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-21437.640 grad(E)=11.887 E(BOND)=1213.117 E(ANGL)=182.929 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1429.247 E(ELEC)=-25478.097 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21439.211 grad(E)=11.396 E(BOND)=1213.987 E(ANGL)=160.022 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1422.993 E(ELEC)=-25451.377 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22174.042 grad(E)=8.843 E(BOND)=1131.964 E(ANGL)=143.955 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1498.038 E(ELEC)=-26163.163 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22174.534 grad(E)=8.661 E(BOND)=1127.966 E(ANGL)=133.458 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1494.767 E(ELEC)=-26145.889 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22448.309 grad(E)=6.910 E(BOND)=675.477 E(ANGL)=96.234 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1474.581 E(ELEC)=-25909.764 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22464.197 grad(E)=5.587 E(BOND)=737.215 E(ANGL)=60.686 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1477.639 E(ELEC)=-25954.900 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-22589.010 grad(E)=4.594 E(BOND)=579.937 E(ANGL)=29.146 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1472.908 E(ELEC)=-25886.165 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22620.086 grad(E)=5.372 E(BOND)=488.078 E(ANGL)=37.501 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1469.924 E(ELEC)=-25830.753 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22729.554 grad(E)=5.973 E(BOND)=367.766 E(ANGL)=183.331 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1442.672 E(ELEC)=-25938.487 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22734.308 grad(E)=5.298 E(BOND)=383.762 E(ANGL)=140.212 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1446.799 E(ELEC)=-25920.245 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22907.604 grad(E)=4.973 E(BOND)=306.311 E(ANGL)=132.259 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1434.093 E(ELEC)=-25995.430 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-23069.679 grad(E)=6.829 E(BOND)=318.535 E(ANGL)=135.742 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1425.771 E(ELEC)=-26164.891 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | 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 904382 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23439.391 grad(E)=7.458 E(BOND)=559.666 E(ANGL)=85.677 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1387.221 E(ELEC)=-26687.118 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-23443.798 grad(E)=7.987 E(BOND)=606.725 E(ANGL)=99.412 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1385.999 E(ELEC)=-26751.096 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23602.604 grad(E)=7.285 E(BOND)=1211.706 E(ANGL)=103.361 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1334.867 E(ELEC)=-27467.701 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-23684.352 grad(E)=4.754 E(BOND)=923.587 E(ANGL)=34.354 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1348.141 E(ELEC)=-27205.598 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23760.770 grad(E)=4.301 E(BOND)=819.329 E(ANGL)=33.330 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1342.218 E(ELEC)=-27170.811 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-23818.462 grad(E)=5.136 E(BOND)=691.236 E(ANGL)=48.268 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1332.331 E(ELEC)=-27105.462 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-23911.361 grad(E)=6.580 E(BOND)=561.473 E(ANGL)=125.454 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1349.945 E(ELEC)=-27163.398 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-23922.264 grad(E)=5.415 E(BOND)=585.231 E(ANGL)=81.991 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1344.661 E(ELEC)=-27149.311 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24067.773 grad(E)=5.232 E(BOND)=524.721 E(ANGL)=100.007 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1382.969 E(ELEC)=-27290.634 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-24094.407 grad(E)=6.073 E(BOND)=529.735 E(ANGL)=131.913 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1417.423 E(ELEC)=-27388.641 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-24165.609 grad(E)=7.025 E(BOND)=490.568 E(ANGL)=92.588 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1447.622 E(ELEC)=-27411.550 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-24201.018 grad(E)=4.803 E(BOND)=496.062 E(ANGL)=55.511 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1435.282 E(ELEC)=-27403.037 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-24288.936 grad(E)=4.321 E(BOND)=520.087 E(ANGL)=46.134 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1445.724 E(ELEC)=-27516.045 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-24411.673 grad(E)=5.717 E(BOND)=728.844 E(ANGL)=76.054 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1498.406 E(ELEC)=-27930.140 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | 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 905209 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-24434.330 grad(E)=8.280 E(BOND)=1090.176 E(ANGL)=158.686 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1615.166 E(ELEC)=-28513.521 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-24528.437 grad(E)=5.262 E(BOND)=874.263 E(ANGL)=66.901 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1550.042 E(ELEC)=-28234.807 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-24678.419 grad(E)=4.583 E(BOND)=704.786 E(ANGL)=38.442 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1591.244 E(ELEC)=-28228.053 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-24710.934 grad(E)=5.593 E(BOND)=626.574 E(ANGL)=45.418 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1624.837 E(ELEC)=-28222.928 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-24781.293 grad(E)=6.995 E(BOND)=526.756 E(ANGL)=171.960 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1684.876 E(ELEC)=-28380.049 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-24828.426 grad(E)=4.982 E(BOND)=538.158 E(ANGL)=78.912 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1659.927 E(ELEC)=-28320.587 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-24912.981 grad(E)=4.536 E(BOND)=422.652 E(ANGL)=79.206 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1617.707 E(ELEC)=-28247.711 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | 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 | ------------------------------------------------------------------------------- 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 9364 X-PLOR> vector do (refx=x) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3603 atoms have been selected out of 9364 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9364 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9364 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9364 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9364 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9364 SELRPN: 0 atoms have been selected out of 9364 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28092 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22236 exclusions, 7197 interactions(1-4) and 15039 GB exclusions NBONDS: found 905355 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 =-24912.981 grad(E)=4.536 E(BOND)=422.652 E(ANGL)=79.206 | | E(DIHE)=1184.472 E(IMPR)=0.018 E(VDW )=1617.707 E(ELEC)=-28247.711 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=25.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24922.772 grad(E)=4.350 E(BOND)=424.263 E(ANGL)=78.041 | | E(DIHE)=1184.219 E(IMPR)=0.019 E(VDW )=1614.961 E(ELEC)=-28254.672 | | E(HARM)=0.001 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=25.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-24992.125 grad(E)=3.227 E(BOND)=450.999 E(ANGL)=73.097 | | E(DIHE)=1181.941 E(IMPR)=0.068 E(VDW )=1590.712 E(ELEC)=-28317.316 | | E(HARM)=0.116 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=24.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25033.399 grad(E)=4.424 E(BOND)=536.989 E(ANGL)=84.999 | | E(DIHE)=1178.385 E(IMPR)=0.311 E(VDW )=1554.435 E(ELEC)=-28415.194 | | E(HARM)=0.670 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-25210.887 grad(E)=3.137 E(BOND)=629.699 E(ANGL)=81.155 | | E(DIHE)=1173.189 E(IMPR)=2.166 E(VDW )=1490.483 E(ELEC)=-28613.872 | | E(HARM)=2.788 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=19.251 | | 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= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-25286.300 grad(E)=4.520 E(BOND)=833.938 E(ANGL)=101.964 | | E(DIHE)=1167.141 E(IMPR)=6.739 E(VDW )=1423.477 E(ELEC)=-28852.499 | | E(HARM)=8.086 E(CDIH)=9.091 E(NCS )=0.000 E(NOE )=15.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-25409.653 grad(E)=7.840 E(BOND)=1005.978 E(ANGL)=188.125 | | E(DIHE)=1157.442 E(IMPR)=25.946 E(VDW )=1327.552 E(ELEC)=-29168.076 | | E(HARM)=29.521 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=11.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-25454.036 grad(E)=4.938 E(BOND)=883.007 E(ANGL)=146.846 | | E(DIHE)=1160.479 E(IMPR)=18.027 E(VDW )=1356.162 E(ELEC)=-29061.715 | | E(HARM)=20.398 E(CDIH)=10.205 E(NCS )=0.000 E(NOE )=12.555 | | 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= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-25653.241 grad(E)=3.874 E(BOND)=764.682 E(ANGL)=219.070 | | E(DIHE)=1152.123 E(IMPR)=35.247 E(VDW )=1301.147 E(ELEC)=-29185.870 | | E(HARM)=41.741 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=10.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-25660.280 grad(E)=4.596 E(BOND)=762.248 E(ANGL)=243.085 | | E(DIHE)=1150.454 E(IMPR)=39.971 E(VDW )=1290.968 E(ELEC)=-29213.666 | | E(HARM)=47.850 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=10.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-25809.876 grad(E)=4.478 E(BOND)=609.059 E(ANGL)=336.119 | | E(DIHE)=1142.858 E(IMPR)=60.413 E(VDW )=1237.373 E(ELEC)=-29289.512 | | E(HARM)=80.482 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=9.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-25813.620 grad(E)=3.837 E(BOND)=612.273 E(ANGL)=319.632 | | E(DIHE)=1143.804 E(IMPR)=57.378 E(VDW )=1243.679 E(ELEC)=-29279.454 | | E(HARM)=75.470 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=9.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-25919.049 grad(E)=3.337 E(BOND)=538.545 E(ANGL)=332.589 | | E(DIHE)=1141.817 E(IMPR)=65.141 E(VDW )=1215.543 E(ELEC)=-29321.209 | | E(HARM)=96.689 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=9.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25919.069 grad(E)=3.291 E(BOND)=538.349 E(ANGL)=332.262 | | E(DIHE)=1141.842 E(IMPR)=65.026 E(VDW )=1215.895 E(ELEC)=-29320.641 | | E(HARM)=96.370 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=9.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-26001.620 grad(E)=3.151 E(BOND)=534.755 E(ANGL)=323.037 | | E(DIHE)=1139.713 E(IMPR)=66.114 E(VDW )=1205.363 E(ELEC)=-29395.755 | | E(HARM)=112.845 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=9.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-26002.042 grad(E)=3.380 E(BOND)=538.973 E(ANGL)=323.303 | | E(DIHE)=1139.565 E(IMPR)=66.237 E(VDW )=1204.675 E(ELEC)=-29401.527 | | E(HARM)=114.230 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=9.846 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-26117.230 grad(E)=2.925 E(BOND)=555.694 E(ANGL)=298.045 | | E(DIHE)=1138.610 E(IMPR)=64.994 E(VDW )=1205.707 E(ELEC)=-29528.259 | | E(HARM)=133.277 E(CDIH)=3.908 E(NCS )=0.000 E(NOE )=10.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-26136.589 grad(E)=4.251 E(BOND)=597.688 E(ANGL)=296.200 | | E(DIHE)=1138.380 E(IMPR)=65.046 E(VDW )=1207.957 E(ELEC)=-29606.230 | | E(HARM)=146.743 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=11.542 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 905491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-26255.104 grad(E)=3.385 E(BOND)=644.317 E(ANGL)=273.903 | | E(DIHE)=1140.161 E(IMPR)=65.898 E(VDW )=1229.472 E(ELEC)=-29817.380 | | E(HARM)=186.332 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=14.418 | | E(COUP)=0.000 E(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 =-26256.887 grad(E)=2.988 E(BOND)=629.395 E(ANGL)=272.975 | | E(DIHE)=1139.889 E(IMPR)=65.577 E(VDW )=1226.695 E(ELEC)=-29794.404 | | E(HARM)=181.566 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=14.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-26317.287 grad(E)=2.783 E(BOND)=650.672 E(ANGL)=265.140 | | E(DIHE)=1138.558 E(IMPR)=65.471 E(VDW )=1236.722 E(ELEC)=-29893.855 | | E(HARM)=200.079 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=14.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-26317.300 grad(E)=2.825 E(BOND)=651.725 E(ANGL)=265.140 | | E(DIHE)=1138.539 E(IMPR)=65.475 E(VDW )=1236.889 E(ELEC)=-29895.367 | | E(HARM)=200.377 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=14.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-26390.015 grad(E)=2.437 E(BOND)=673.049 E(ANGL)=255.678 | | E(DIHE)=1136.137 E(IMPR)=65.647 E(VDW )=1241.765 E(ELEC)=-29998.007 | | E(HARM)=218.253 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=15.102 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-26400.012 grad(E)=3.405 E(BOND)=705.075 E(ANGL)=255.761 | | E(DIHE)=1134.956 E(IMPR)=65.952 E(VDW )=1245.050 E(ELEC)=-30052.656 | | E(HARM)=228.575 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=15.244 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-26500.265 grad(E)=2.736 E(BOND)=708.448 E(ANGL)=254.833 | | E(DIHE)=1132.234 E(IMPR)=67.641 E(VDW )=1254.212 E(ELEC)=-30195.369 | | E(HARM)=260.797 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=15.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-26504.922 grad(E)=3.326 E(BOND)=724.027 E(ANGL)=259.815 | | E(DIHE)=1131.657 E(IMPR)=68.324 E(VDW )=1257.378 E(ELEC)=-30233.700 | | E(HARM)=270.301 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=15.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-26575.592 grad(E)=3.852 E(BOND)=713.977 E(ANGL)=296.711 | | E(DIHE)=1127.016 E(IMPR)=72.633 E(VDW )=1267.091 E(ELEC)=-30388.433 | | E(HARM)=317.260 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=15.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-26581.341 grad(E)=2.979 E(BOND)=701.155 E(ANGL)=284.636 | | E(DIHE)=1127.890 E(IMPR)=71.527 E(VDW )=1264.423 E(ELEC)=-30355.043 | | E(HARM)=306.457 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=15.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-26646.746 grad(E)=2.531 E(BOND)=666.491 E(ANGL)=310.719 | | E(DIHE)=1124.686 E(IMPR)=75.109 E(VDW )=1270.489 E(ELEC)=-30449.567 | | E(HARM)=337.415 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=15.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-26647.315 grad(E)=2.750 E(BOND)=667.338 E(ANGL)=314.530 | | E(DIHE)=1124.377 E(IMPR)=75.526 E(VDW )=1271.271 E(ELEC)=-30459.235 | | E(HARM)=340.767 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=15.072 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-26703.761 grad(E)=2.694 E(BOND)=648.847 E(ANGL)=332.658 | | E(DIHE)=1122.103 E(IMPR)=79.460 E(VDW )=1282.955 E(ELEC)=-30559.892 | | E(HARM)=371.053 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=14.727 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26703.785 grad(E)=2.746 E(BOND)=649.349 E(ANGL)=333.212 | | E(DIHE)=1122.057 E(IMPR)=79.553 E(VDW )=1283.225 E(ELEC)=-30562.002 | | E(HARM)=371.719 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=14.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-26767.419 grad(E)=2.646 E(BOND)=656.956 E(ANGL)=342.204 | | E(DIHE)=1118.605 E(IMPR)=84.147 E(VDW )=1290.999 E(ELEC)=-30683.807 | | E(HARM)=404.647 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=14.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26768.560 grad(E)=2.990 E(BOND)=664.285 E(ANGL)=345.201 | | E(DIHE)=1118.101 E(IMPR)=84.940 E(VDW )=1292.439 E(ELEC)=-30702.504 | | E(HARM)=409.987 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=14.316 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 906176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-26838.179 grad(E)=2.603 E(BOND)=687.766 E(ANGL)=361.779 | | E(DIHE)=1114.537 E(IMPR)=91.369 E(VDW )=1302.562 E(ELEC)=-30865.408 | | E(HARM)=451.516 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=14.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26838.529 grad(E)=2.774 E(BOND)=692.828 E(ANGL)=364.171 | | E(DIHE)=1114.283 E(IMPR)=91.916 E(VDW )=1303.488 E(ELEC)=-30877.870 | | E(HARM)=454.880 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=14.300 | | 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= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-26886.966 grad(E)=3.034 E(BOND)=723.575 E(ANGL)=380.745 | | E(DIHE)=1112.454 E(IMPR)=97.684 E(VDW )=1321.461 E(ELEC)=-31035.834 | | E(HARM)=495.225 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=14.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-26888.255 grad(E)=2.640 E(BOND)=713.440 E(ANGL)=376.946 | | E(DIHE)=1112.684 E(IMPR)=96.827 E(VDW )=1318.790 E(ELEC)=-31013.831 | | E(HARM)=489.375 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=14.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-26938.220 grad(E)=2.360 E(BOND)=725.472 E(ANGL)=382.443 | | E(DIHE)=1110.404 E(IMPR)=99.807 E(VDW )=1331.748 E(ELEC)=-31126.079 | | E(HARM)=521.141 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=14.555 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-26939.779 grad(E)=2.698 E(BOND)=734.741 E(ANGL)=385.040 | | E(DIHE)=1109.949 E(IMPR)=100.498 E(VDW )=1334.717 E(ELEC)=-31149.856 | | E(HARM)=528.169 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=14.584 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28092 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27467.949 grad(E)=2.673 E(BOND)=734.741 E(ANGL)=385.040 | | E(DIHE)=1109.949 E(IMPR)=100.498 E(VDW )=1334.717 E(ELEC)=-31149.856 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=14.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-27477.163 grad(E)=2.273 E(BOND)=723.365 E(ANGL)=382.392 | | E(DIHE)=1109.974 E(IMPR)=100.181 E(VDW )=1335.330 E(ELEC)=-31145.229 | | E(HARM)=0.003 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=14.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-27499.780 grad(E)=1.922 E(BOND)=684.390 E(ANGL)=372.092 | | E(DIHE)=1110.123 E(IMPR)=98.521 E(VDW )=1338.697 E(ELEC)=-31120.436 | | E(HARM)=0.137 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=14.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-27524.384 grad(E)=1.391 E(BOND)=650.000 E(ANGL)=363.407 | | E(DIHE)=1109.947 E(IMPR)=96.379 E(VDW )=1342.204 E(ELEC)=-31102.919 | | E(HARM)=0.319 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=14.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-27532.292 grad(E)=2.022 E(BOND)=628.818 E(ANGL)=357.751 | | E(DIHE)=1109.807 E(IMPR)=94.439 E(VDW )=1345.740 E(ELEC)=-31085.939 | | E(HARM)=0.660 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=14.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-27570.391 grad(E)=1.830 E(BOND)=587.012 E(ANGL)=346.322 | | E(DIHE)=1109.751 E(IMPR)=90.127 E(VDW )=1354.194 E(ELEC)=-31076.602 | | E(HARM)=1.921 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=14.575 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-27571.555 grad(E)=2.173 E(BOND)=582.632 E(ANGL)=345.802 | | E(DIHE)=1109.763 E(IMPR)=89.353 E(VDW )=1356.059 E(ELEC)=-31074.669 | | E(HARM)=2.305 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=14.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-27609.089 grad(E)=2.205 E(BOND)=577.157 E(ANGL)=334.685 | | E(DIHE)=1109.918 E(IMPR)=85.679 E(VDW )=1367.134 E(ELEC)=-31106.731 | | E(HARM)=5.476 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=14.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-27609.165 grad(E)=2.108 E(BOND)=576.351 E(ANGL)=334.653 | | E(DIHE)=1109.906 E(IMPR)=85.808 E(VDW )=1366.624 E(ELEC)=-31105.344 | | E(HARM)=5.301 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=14.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-27646.731 grad(E)=1.985 E(BOND)=621.367 E(ANGL)=328.464 | | E(DIHE)=1109.705 E(IMPR)=84.216 E(VDW )=1379.434 E(ELEC)=-31196.842 | | E(HARM)=9.514 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=15.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-27646.875 grad(E)=2.110 E(BOND)=626.005 E(ANGL)=328.492 | | E(DIHE)=1109.695 E(IMPR)=84.139 E(VDW )=1380.323 E(ELEC)=-31202.872 | | E(HARM)=9.849 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=15.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-27689.227 grad(E)=2.116 E(BOND)=691.101 E(ANGL)=320.221 | | E(DIHE)=1109.363 E(IMPR)=83.713 E(VDW )=1400.866 E(ELEC)=-31327.912 | | E(HARM)=15.988 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=15.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-27689.917 grad(E)=2.399 E(BOND)=704.765 E(ANGL)=319.863 | | E(DIHE)=1109.320 E(IMPR)=83.686 E(VDW )=1403.970 E(ELEC)=-31346.137 | | E(HARM)=17.051 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=15.884 | | E(COUP)=0.000 E(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 =-27739.478 grad(E)=2.309 E(BOND)=754.791 E(ANGL)=307.778 | | E(DIHE)=1108.358 E(IMPR)=84.328 E(VDW )=1428.617 E(ELEC)=-31468.110 | | E(HARM)=26.577 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=16.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-27740.674 grad(E)=2.687 E(BOND)=769.381 E(ANGL)=307.242 | | E(DIHE)=1108.196 E(IMPR)=84.484 E(VDW )=1433.305 E(ELEC)=-31490.418 | | E(HARM)=28.629 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=16.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-27807.472 grad(E)=2.253 E(BOND)=776.532 E(ANGL)=306.203 | | E(DIHE)=1106.244 E(IMPR)=86.401 E(VDW )=1459.428 E(ELEC)=-31604.889 | | E(HARM)=43.442 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=15.947 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-27814.750 grad(E)=3.022 E(BOND)=795.683 E(ANGL)=310.544 | | E(DIHE)=1105.414 E(IMPR)=87.474 E(VDW )=1472.279 E(ELEC)=-31657.770 | | E(HARM)=51.609 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=15.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 907206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-27896.081 grad(E)=2.850 E(BOND)=744.658 E(ANGL)=330.284 | | E(DIHE)=1102.481 E(IMPR)=92.295 E(VDW )=1503.830 E(ELEC)=-31772.510 | | E(HARM)=81.805 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=15.260 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-27896.864 grad(E)=3.136 E(BOND)=744.623 E(ANGL)=334.023 | | E(DIHE)=1102.188 E(IMPR)=92.910 E(VDW )=1507.614 E(ELEC)=-31785.137 | | E(HARM)=85.598 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=15.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-27946.641 grad(E)=3.491 E(BOND)=685.996 E(ANGL)=365.116 | | E(DIHE)=1098.659 E(IMPR)=100.227 E(VDW )=1537.985 E(ELEC)=-31881.139 | | E(HARM)=127.961 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=14.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-27955.770 grad(E)=2.359 E(BOND)=685.084 E(ANGL)=352.560 | | E(DIHE)=1099.607 E(IMPR)=97.952 E(VDW )=1528.679 E(ELEC)=-31853.653 | | E(HARM)=114.937 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=14.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-28001.655 grad(E)=1.852 E(BOND)=647.247 E(ANGL)=359.554 | | E(DIHE)=1097.202 E(IMPR)=100.115 E(VDW )=1537.960 E(ELEC)=-31891.777 | | E(HARM)=131.854 E(CDIH)=2.700 E(NCS )=0.000 E(NOE )=13.489 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-28010.309 grad(E)=2.616 E(BOND)=637.587 E(ANGL)=368.163 | | E(DIHE)=1095.669 E(IMPR)=101.743 E(VDW )=1544.576 E(ELEC)=-31917.247 | | E(HARM)=143.947 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=13.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-28060.180 grad(E)=2.750 E(BOND)=622.614 E(ANGL)=382.624 | | E(DIHE)=1092.301 E(IMPR)=105.379 E(VDW )=1559.377 E(ELEC)=-32011.484 | | E(HARM)=175.263 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=12.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-28060.539 grad(E)=2.531 E(BOND)=620.735 E(ANGL)=380.658 | | E(DIHE)=1092.550 E(IMPR)=105.061 E(VDW )=1558.115 E(ELEC)=-32004.072 | | E(HARM)=172.648 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=12.094 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-28109.144 grad(E)=2.257 E(BOND)=641.233 E(ANGL)=391.425 | | E(DIHE)=1089.738 E(IMPR)=107.573 E(VDW )=1569.184 E(ELEC)=-32122.968 | | E(HARM)=200.891 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=11.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-28109.240 grad(E)=2.352 E(BOND)=643.678 E(ANGL)=392.394 | | E(DIHE)=1089.614 E(IMPR)=107.706 E(VDW )=1569.762 E(ELEC)=-32128.519 | | E(HARM)=202.288 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=11.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-28151.014 grad(E)=2.264 E(BOND)=696.873 E(ANGL)=397.291 | | E(DIHE)=1086.559 E(IMPR)=108.122 E(VDW )=1578.070 E(ELEC)=-32258.206 | | E(HARM)=226.887 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=11.541 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-28151.017 grad(E)=2.283 E(BOND)=697.654 E(ANGL)=397.411 | | E(DIHE)=1086.531 E(IMPR)=108.128 E(VDW )=1578.158 E(ELEC)=-32259.421 | | E(HARM)=227.128 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=11.541 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-28192.322 grad(E)=2.252 E(BOND)=759.216 E(ANGL)=394.448 | | E(DIHE)=1084.880 E(IMPR)=106.987 E(VDW )=1582.474 E(ELEC)=-32384.134 | | E(HARM)=249.097 E(CDIH)=2.973 E(NCS )=0.000 E(NOE )=11.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-28192.459 grad(E)=2.376 E(BOND)=764.809 E(ANGL)=394.619 | | E(DIHE)=1084.785 E(IMPR)=106.939 E(VDW )=1582.798 E(ELEC)=-32391.790 | | E(HARM)=250.511 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=11.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-28238.737 grad(E)=2.245 E(BOND)=793.729 E(ANGL)=387.933 | | E(DIHE)=1083.167 E(IMPR)=104.763 E(VDW )=1586.254 E(ELEC)=-32483.171 | | E(HARM)=273.204 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=12.174 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-28239.460 grad(E)=2.513 E(BOND)=801.943 E(ANGL)=387.977 | | E(DIHE)=1082.961 E(IMPR)=104.533 E(VDW )=1586.907 E(ELEC)=-32496.145 | | E(HARM)=276.618 E(CDIH)=3.498 E(NCS )=0.000 E(NOE )=12.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 908360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-28286.942 grad(E)=2.482 E(BOND)=774.413 E(ANGL)=383.434 | | E(DIHE)=1080.721 E(IMPR)=103.175 E(VDW )=1596.104 E(ELEC)=-32544.346 | | E(HARM)=303.048 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=12.718 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-28286.944 grad(E)=2.497 E(BOND)=774.443 E(ANGL)=383.468 | | E(DIHE)=1080.707 E(IMPR)=103.170 E(VDW )=1596.174 E(ELEC)=-32544.666 | | E(HARM)=303.234 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=12.722 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-28329.966 grad(E)=2.174 E(BOND)=707.711 E(ANGL)=386.770 | | E(DIHE)=1080.157 E(IMPR)=103.582 E(VDW )=1608.907 E(ELEC)=-32564.291 | | E(HARM)=329.395 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=13.281 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-28330.165 grad(E)=2.047 E(BOND)=709.859 E(ANGL)=385.998 | | E(DIHE)=1080.184 E(IMPR)=103.531 E(VDW )=1608.015 E(ELEC)=-32563.036 | | E(HARM)=327.635 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=13.238 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-28355.846 grad(E)=2.053 E(BOND)=670.067 E(ANGL)=383.408 | | E(DIHE)=1079.980 E(IMPR)=104.399 E(VDW )=1616.195 E(ELEC)=-32568.566 | | E(HARM)=341.711 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=13.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-28355.987 grad(E)=1.926 E(BOND)=671.333 E(ANGL)=383.295 | | E(DIHE)=1079.992 E(IMPR)=104.330 E(VDW )=1615.598 E(ELEC)=-32568.181 | | E(HARM)=340.703 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=13.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-28384.246 grad(E)=1.709 E(BOND)=665.463 E(ANGL)=383.398 | | E(DIHE)=1078.845 E(IMPR)=105.868 E(VDW )=1617.973 E(ELEC)=-32602.457 | | E(HARM)=350.704 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=13.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9364 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9364 atoms have been selected out of 9364 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3603 atoms have been selected out of 9364 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90623 -0.59031 -13.75766 velocity [A/ps] : 0.00167 0.01639 0.00151 ang. mom. [amu A/ps] : 304315.19882 40808.28374 10642.15986 kin. ener. [Kcal/mol] : 0.15322 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90623 -0.59031 -13.75766 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)=-25950.018 E(kin)=2784.932 temperature=99.775 | | Etotal =-28734.950 grad(E)=1.845 E(BOND)=665.463 E(ANGL)=383.398 | | E(DIHE)=1078.845 E(IMPR)=105.868 E(VDW )=1617.973 E(ELEC)=-32602.457 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=13.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-23351.813 E(kin)=2433.524 temperature=87.185 | | Etotal =-25785.337 grad(E)=16.231 E(BOND)=1550.067 E(ANGL)=973.029 | | E(DIHE)=1071.964 E(IMPR)=145.190 E(VDW )=1550.117 E(ELEC)=-31994.918 | | E(HARM)=898.062 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=16.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24342.555 E(kin)=2370.765 temperature=84.937 | | Etotal =-26713.320 grad(E)=13.280 E(BOND)=1221.553 E(ANGL)=790.904 | | E(DIHE)=1076.437 E(IMPR)=127.797 E(VDW )=1697.710 E(ELEC)=-32348.994 | | E(HARM)=699.016 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=17.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=827.267 E(kin)=281.620 temperature=10.090 | | Etotal =684.214 grad(E)=2.328 E(BOND)=158.528 E(ANGL)=134.016 | | E(DIHE)=2.013 E(IMPR)=11.906 E(VDW )=89.439 E(ELEC)=239.238 | | E(HARM)=310.151 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=1.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 910057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-23659.954 E(kin)=2808.660 temperature=100.625 | | Etotal =-26468.615 grad(E)=15.408 E(BOND)=1273.926 E(ANGL)=957.925 | | E(DIHE)=1065.304 E(IMPR)=154.174 E(VDW )=1822.297 E(ELEC)=-32609.618 | | E(HARM)=839.878 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=22.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23443.214 E(kin)=2855.720 temperature=102.311 | | Etotal =-26298.934 grad(E)=14.558 E(BOND)=1305.062 E(ANGL)=905.918 | | E(DIHE)=1066.950 E(IMPR)=156.155 E(VDW )=1684.221 E(ELEC)=-32369.530 | | E(HARM)=929.286 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=17.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.806 E(kin)=204.474 temperature=7.326 | | Etotal =233.911 grad(E)=1.571 E(BOND)=154.326 E(ANGL)=103.562 | | E(DIHE)=1.564 E(IMPR)=6.226 E(VDW )=75.105 E(ELEC)=197.598 | | E(HARM)=59.702 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=1.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23892.884 E(kin)=2613.243 temperature=93.624 | | Etotal =-26506.127 grad(E)=13.919 E(BOND)=1263.308 E(ANGL)=848.411 | | E(DIHE)=1071.693 E(IMPR)=141.976 E(VDW )=1690.966 E(ELEC)=-32359.262 | | E(HARM)=814.151 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=17.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=742.126 E(kin)=345.478 temperature=12.377 | | Etotal =551.689 grad(E)=2.086 E(BOND)=161.917 E(ANGL)=132.853 | | E(DIHE)=5.075 E(IMPR)=17.067 E(VDW )=82.858 E(ELEC)=219.648 | | E(HARM)=251.267 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-23652.305 E(kin)=2920.679 temperature=104.639 | | Etotal =-26572.984 grad(E)=13.276 E(BOND)=1236.212 E(ANGL)=816.883 | | E(DIHE)=1081.144 E(IMPR)=144.811 E(VDW )=1593.368 E(ELEC)=-32341.664 | | E(HARM)=872.172 E(CDIH)=5.194 E(NCS )=0.000 E(NOE )=18.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23658.985 E(kin)=2793.352 temperature=100.077 | | Etotal =-26452.337 grad(E)=14.198 E(BOND)=1276.426 E(ANGL)=866.002 | | E(DIHE)=1073.703 E(IMPR)=146.910 E(VDW )=1706.975 E(ELEC)=-32394.259 | | E(HARM)=847.543 E(CDIH)=5.773 E(NCS )=0.000 E(NOE )=18.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.492 E(kin)=167.839 temperature=6.013 | | Etotal =160.909 grad(E)=1.327 E(BOND)=132.417 E(ANGL)=71.080 | | E(DIHE)=5.811 E(IMPR)=4.047 E(VDW )=82.693 E(ELEC)=84.741 | | E(HARM)=20.699 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.417 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-23814.918 E(kin)=2673.279 temperature=95.775 | | Etotal =-26488.197 grad(E)=14.012 E(BOND)=1267.681 E(ANGL)=854.275 | | E(DIHE)=1072.363 E(IMPR)=143.621 E(VDW )=1696.302 E(ELEC)=-32370.927 | | E(HARM)=825.281 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=18.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=616.056 E(kin)=310.111 temperature=11.110 | | Etotal =460.631 grad(E)=1.872 E(BOND)=152.844 E(ANGL)=116.273 | | E(DIHE)=5.415 E(IMPR)=14.320 E(VDW )=83.147 E(ELEC)=186.627 | | E(HARM)=206.108 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=2.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23754.427 E(kin)=2683.067 temperature=96.126 | | Etotal =-26437.494 grad(E)=14.593 E(BOND)=1272.126 E(ANGL)=887.615 | | E(DIHE)=1089.329 E(IMPR)=136.953 E(VDW )=1720.792 E(ELEC)=-32436.322 | | E(HARM)=865.382 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=19.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23725.280 E(kin)=2806.189 temperature=100.537 | | Etotal =-26531.469 grad(E)=14.150 E(BOND)=1249.298 E(ANGL)=847.060 | | E(DIHE)=1088.661 E(IMPR)=141.744 E(VDW )=1669.419 E(ELEC)=-32425.344 | | E(HARM)=872.517 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=19.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.456 E(kin)=121.381 temperature=4.349 | | Etotal =113.022 grad(E)=0.790 E(BOND)=112.885 E(ANGL)=46.625 | | E(DIHE)=3.050 E(IMPR)=2.626 E(VDW )=41.620 E(ELEC)=79.586 | | E(HARM)=10.954 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=1.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23792.509 E(kin)=2706.507 temperature=96.965 | | Etotal =-26499.015 grad(E)=14.047 E(BOND)=1263.085 E(ANGL)=852.471 | | E(DIHE)=1076.438 E(IMPR)=143.152 E(VDW )=1689.581 E(ELEC)=-32384.532 | | E(HARM)=837.090 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=18.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=535.094 E(kin)=281.287 temperature=10.078 | | Etotal =403.336 grad(E)=1.670 E(BOND)=144.118 E(ANGL)=103.406 | | E(DIHE)=8.609 E(IMPR)=12.497 E(VDW )=75.852 E(ELEC)=168.109 | | E(HARM)=179.747 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=2.143 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90733 -0.58715 -13.75516 velocity [A/ps] : 0.01535 -0.02649 0.01098 ang. mom. [amu A/ps] : 103735.92194 -49659.24573 186799.72204 kin. ener. [Kcal/mol] : 0.59198 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: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3603 atoms have been selected out of 9364 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90733 -0.58715 -13.75516 velocity [A/ps] : -0.00590 0.00700 0.00909 ang. mom. [amu A/ps] : 104199.96992 183395.22827 191320.64676 kin. ener. [Kcal/mol] : 0.09312 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90733 -0.58715 -13.75516 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)=-21722.869 E(kin)=5580.008 temperature=199.914 | | Etotal =-27302.877 grad(E)=14.302 E(BOND)=1272.126 E(ANGL)=887.615 | | E(DIHE)=1089.329 E(IMPR)=136.953 E(VDW )=1720.792 E(ELEC)=-32436.322 | | E(HARM)=0.000 E(CDIH)=7.183 E(NCS )=0.000 E(NOE )=19.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 910166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18077.110 E(kin)=5167.068 temperature=185.119 | | Etotal =-23244.178 grad(E)=23.656 E(BOND)=2462.793 E(ANGL)=1608.586 | | E(DIHE)=1090.040 E(IMPR)=172.565 E(VDW )=1585.328 E(ELEC)=-31861.389 | | E(HARM)=1664.919 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19503.197 E(kin)=4985.407 temperature=178.611 | | Etotal =-24488.603 grad(E)=21.055 E(BOND)=2033.226 E(ANGL)=1375.262 | | E(DIHE)=1091.517 E(IMPR)=152.665 E(VDW )=1783.540 E(ELEC)=-32246.615 | | E(HARM)=1289.939 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=23.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1176.252 E(kin)=344.907 temperature=12.357 | | Etotal =980.935 grad(E)=1.835 E(BOND)=211.496 E(ANGL)=165.631 | | E(DIHE)=1.224 E(IMPR)=9.466 E(VDW )=122.480 E(ELEC)=265.987 | | E(HARM)=561.231 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 911558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18162.504 E(kin)=5560.884 temperature=199.229 | | Etotal =-23723.388 grad(E)=23.319 E(BOND)=2232.245 E(ANGL)=1598.929 | | E(DIHE)=1077.287 E(IMPR)=167.421 E(VDW )=1935.497 E(ELEC)=-32237.906 | | E(HARM)=1459.171 E(CDIH)=10.474 E(NCS )=0.000 E(NOE )=33.493 | | 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)=-18061.802 E(kin)=5608.534 temperature=200.936 | | Etotal =-23670.336 grad(E)=22.551 E(BOND)=2219.492 E(ANGL)=1524.401 | | E(DIHE)=1088.275 E(IMPR)=171.883 E(VDW )=1749.075 E(ELEC)=-32000.026 | | E(HARM)=1541.379 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=25.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.915 E(kin)=188.195 temperature=6.742 | | Etotal =191.210 grad(E)=0.992 E(BOND)=159.689 E(ANGL)=105.495 | | E(DIHE)=5.928 E(IMPR)=4.053 E(VDW )=100.561 E(ELEC)=134.932 | | E(HARM)=45.664 E(CDIH)=1.407 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 100 steps ----------------------------- | E(kin)+E(total)=-18782.499 E(kin)=5296.970 temperature=189.773 | | Etotal =-24079.470 grad(E)=21.803 E(BOND)=2126.359 E(ANGL)=1449.832 | | E(DIHE)=1089.896 E(IMPR)=162.274 E(VDW )=1766.308 E(ELEC)=-32123.321 | | E(HARM)=1415.659 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=24.520 | | 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 100 steps ----------------------- | E(kin)+E(total)=1101.176 E(kin)=417.446 temperature=14.956 | | Etotal =816.571 grad(E)=1.654 E(BOND)=209.259 E(ANGL)=157.613 | | E(DIHE)=4.577 E(IMPR)=12.056 E(VDW )=113.375 E(ELEC)=244.294 | | E(HARM)=417.538 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=3.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 910568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18125.658 E(kin)=5610.167 temperature=200.994 | | Etotal =-23735.825 grad(E)=22.347 E(BOND)=2174.287 E(ANGL)=1477.950 | | E(DIHE)=1077.510 E(IMPR)=160.334 E(VDW )=1719.849 E(ELEC)=-31934.732 | | E(HARM)=1559.528 E(CDIH)=6.102 E(NCS )=0.000 E(NOE )=23.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18162.237 E(kin)=5576.259 temperature=199.779 | | Etotal =-23738.497 grad(E)=22.396 E(BOND)=2192.227 E(ANGL)=1506.770 | | E(DIHE)=1076.917 E(IMPR)=163.419 E(VDW )=1804.962 E(ELEC)=-32010.062 | | E(HARM)=1490.373 E(CDIH)=10.488 E(NCS )=0.000 E(NOE )=26.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.052 E(kin)=155.887 temperature=5.585 | | Etotal =151.603 grad(E)=0.841 E(BOND)=142.556 E(ANGL)=76.134 | | E(DIHE)=1.995 E(IMPR)=2.296 E(VDW )=67.011 E(ELEC)=90.939 | | E(HARM)=55.301 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=4.490 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18575.745 E(kin)=5390.067 temperature=193.109 | | Etotal =-23965.812 grad(E)=22.000 E(BOND)=2148.315 E(ANGL)=1468.811 | | E(DIHE)=1085.570 E(IMPR)=162.656 E(VDW )=1779.193 E(ELEC)=-32085.568 | | E(HARM)=1440.563 E(CDIH)=9.499 E(NCS )=0.000 E(NOE )=25.149 | | 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)=945.558 E(kin)=376.308 temperature=13.482 | | Etotal =691.392 grad(E)=1.462 E(BOND)=192.175 E(ANGL)=138.614 | | E(DIHE)=7.261 E(IMPR)=9.947 E(VDW )=101.971 E(ELEC)=213.057 | | E(HARM)=344.217 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=3.808 | | 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 910642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18357.260 E(kin)=5705.246 temperature=204.401 | | Etotal =-24062.506 grad(E)=21.389 E(BOND)=2044.502 E(ANGL)=1392.004 | | E(DIHE)=1083.512 E(IMPR)=163.752 E(VDW )=1792.491 E(ELEC)=-31970.391 | | E(HARM)=1396.516 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=23.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18232.868 E(kin)=5623.113 temperature=201.458 | | Etotal =-23855.981 grad(E)=22.322 E(BOND)=2164.497 E(ANGL)=1493.860 | | E(DIHE)=1079.884 E(IMPR)=168.076 E(VDW )=1759.401 E(ELEC)=-32047.682 | | E(HARM)=1491.806 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.084 E(kin)=119.906 temperature=4.296 | | Etotal =130.871 grad(E)=0.574 E(BOND)=143.155 E(ANGL)=56.637 | | E(DIHE)=3.108 E(IMPR)=3.808 E(VDW )=34.245 E(ELEC)=107.259 | | E(HARM)=58.178 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18490.026 E(kin)=5448.328 temperature=195.196 | | Etotal =-23938.354 grad(E)=22.081 E(BOND)=2152.360 E(ANGL)=1475.073 | | E(DIHE)=1084.148 E(IMPR)=164.011 E(VDW )=1774.245 E(ELEC)=-32076.097 | | E(HARM)=1453.374 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=25.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=832.788 E(kin)=346.386 temperature=12.410 | | Etotal =604.202 grad(E)=1.306 E(BOND)=181.303 E(ANGL)=123.814 | | E(DIHE)=6.930 E(IMPR)=9.129 E(VDW )=90.362 E(ELEC)=192.848 | | E(HARM)=300.337 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=3.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90976 -0.58714 -13.75834 velocity [A/ps] : -0.03835 0.00888 0.00865 ang. mom. [amu A/ps] : 142017.37156-130214.32899 99315.61634 kin. ener. [Kcal/mol] : 0.90897 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: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3603 atoms have been selected out of 9364 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90976 -0.58714 -13.75834 velocity [A/ps] : -0.00815 -0.02197 0.00057 ang. mom. [amu A/ps] : 248844.07805-451243.50382-359012.19086 kin. ener. [Kcal/mol] : 0.30731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90976 -0.58714 -13.75834 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)=-16991.854 E(kin)=8467.168 temperature=303.351 | | Etotal =-25459.022 grad(E)=20.966 E(BOND)=2044.502 E(ANGL)=1392.004 | | E(DIHE)=1083.512 E(IMPR)=163.752 E(VDW )=1792.491 E(ELEC)=-31970.391 | | E(HARM)=0.000 E(CDIH)=11.473 E(NCS )=0.000 E(NOE )=23.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 911227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12369.295 E(kin)=7990.935 temperature=286.289 | | Etotal =-20360.229 grad(E)=29.044 E(BOND)=3343.284 E(ANGL)=2203.416 | | E(DIHE)=1085.942 E(IMPR)=195.674 E(VDW )=1485.879 E(ELEC)=-31029.912 | | E(HARM)=2321.946 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=26.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14280.382 E(kin)=7614.157 temperature=272.791 | | Etotal =-21894.538 grad(E)=26.784 E(BOND)=2892.741 E(ANGL)=1961.217 | | E(DIHE)=1085.787 E(IMPR)=181.762 E(VDW )=1788.464 E(ELEC)=-31658.558 | | E(HARM)=1816.868 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=27.254 | | 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 50 steps ----------------------- | E(kin)+E(total)=1526.900 E(kin)=407.388 temperature=14.595 | | Etotal =1328.096 grad(E)=1.780 E(BOND)=257.781 E(ANGL)=198.522 | | E(DIHE)=3.037 E(IMPR)=11.435 E(VDW )=178.773 E(ELEC)=398.392 | | E(HARM)=781.540 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=1.871 | | 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 912199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12450.480 E(kin)=8382.900 temperature=300.332 | | Etotal =-20833.381 grad(E)=29.019 E(BOND)=3153.860 E(ANGL)=2322.004 | | E(DIHE)=1085.150 E(IMPR)=187.994 E(VDW )=1982.674 E(ELEC)=-31694.572 | | E(HARM)=2083.900 E(CDIH)=10.648 E(NCS )=0.000 E(NOE )=34.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12357.188 E(kin)=8398.887 temperature=300.905 | | Etotal =-20756.075 grad(E)=28.449 E(BOND)=3165.873 E(ANGL)=2166.249 | | E(DIHE)=1089.895 E(IMPR)=192.635 E(VDW )=1723.676 E(ELEC)=-31305.645 | | E(HARM)=2170.143 E(CDIH)=10.603 E(NCS )=0.000 E(NOE )=30.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.657 E(kin)=193.227 temperature=6.923 | | Etotal =197.128 grad(E)=0.922 E(BOND)=183.843 E(ANGL)=127.125 | | E(DIHE)=4.454 E(IMPR)=2.710 E(VDW )=132.695 E(ELEC)=197.333 | | E(HARM)=44.450 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=1.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13318.785 E(kin)=8006.522 temperature=286.848 | | Etotal =-21325.307 grad(E)=27.617 E(BOND)=3029.307 E(ANGL)=2063.733 | | E(DIHE)=1087.841 E(IMPR)=187.198 E(VDW )=1756.070 E(ELEC)=-31482.102 | | E(HARM)=1993.506 E(CDIH)=10.264 E(NCS )=0.000 E(NOE )=28.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1446.224 E(kin)=505.570 temperature=18.113 | | Etotal =1106.966 grad(E)=1.644 E(BOND)=262.250 E(ANGL)=195.692 | | E(DIHE)=4.330 E(IMPR)=9.930 E(VDW )=160.727 E(ELEC)=360.507 | | E(HARM)=581.026 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=2.432 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 911986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911686 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12459.509 E(kin)=8317.630 temperature=297.994 | | Etotal =-20777.138 grad(E)=28.334 E(BOND)=3113.367 E(ANGL)=2127.653 | | E(DIHE)=1097.229 E(IMPR)=187.750 E(VDW )=1674.411 E(ELEC)=-31177.733 | | E(HARM)=2154.415 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=33.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12516.122 E(kin)=8371.741 temperature=299.932 | | Etotal =-20887.863 grad(E)=28.279 E(BOND)=3129.244 E(ANGL)=2150.042 | | E(DIHE)=1093.345 E(IMPR)=182.566 E(VDW )=1838.504 E(ELEC)=-31382.210 | | E(HARM)=2055.220 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=32.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.053 E(kin)=167.454 temperature=5.999 | | Etotal =168.217 grad(E)=0.816 E(BOND)=151.750 E(ANGL)=106.496 | | E(DIHE)=2.338 E(IMPR)=4.521 E(VDW )=128.368 E(ELEC)=169.429 | | E(HARM)=39.820 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=2.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13051.231 E(kin)=8128.262 temperature=291.209 | | Etotal =-21179.492 grad(E)=27.837 E(BOND)=3062.619 E(ANGL)=2092.503 | | E(DIHE)=1089.676 E(IMPR)=185.654 E(VDW )=1783.548 E(ELEC)=-31448.804 | | E(HARM)=2014.077 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=30.243 | | 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 150 steps ----------------------- | E(kin)+E(total)=1240.173 E(kin)=457.590 temperature=16.394 | | Etotal =932.133 grad(E)=1.456 E(BOND)=236.105 E(ANGL)=175.972 | | E(DIHE)=4.589 E(IMPR)=8.793 E(VDW )=155.644 E(ELEC)=313.735 | | E(HARM)=475.852 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=3.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 912016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12605.318 E(kin)=8685.216 temperature=311.163 | | Etotal =-21290.534 grad(E)=27.013 E(BOND)=2876.799 E(ANGL)=2035.378 | | E(DIHE)=1103.852 E(IMPR)=179.022 E(VDW )=1805.609 E(ELEC)=-31296.165 | | E(HARM)=1955.906 E(CDIH)=19.201 E(NCS )=0.000 E(NOE )=29.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12488.188 E(kin)=8406.405 temperature=301.174 | | Etotal =-20894.593 grad(E)=28.273 E(BOND)=3113.559 E(ANGL)=2150.296 | | E(DIHE)=1097.027 E(IMPR)=178.769 E(VDW )=1763.463 E(ELEC)=-31357.452 | | E(HARM)=2112.937 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=33.083 | | 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)=43.915 E(kin)=136.889 temperature=4.904 | | Etotal =151.781 grad(E)=0.730 E(BOND)=160.654 E(ANGL)=92.039 | | E(DIHE)=3.294 E(IMPR)=2.702 E(VDW )=62.703 E(ELEC)=139.262 | | E(HARM)=69.591 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=1.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12910.470 E(kin)=8197.798 temperature=293.701 | | Etotal =-21108.267 grad(E)=27.946 E(BOND)=3075.354 E(ANGL)=2106.951 | | E(DIHE)=1091.513 E(IMPR)=183.933 E(VDW )=1778.527 E(ELEC)=-31425.966 | | E(HARM)=2038.792 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=30.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1101.565 E(kin)=419.800 temperature=15.040 | | Etotal =820.142 grad(E)=1.326 E(BOND)=220.790 E(ANGL)=161.148 | | E(DIHE)=5.351 E(IMPR)=8.289 E(VDW )=138.662 E(ELEC)=283.259 | | E(HARM)=415.776 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90909 -0.58998 -13.75467 velocity [A/ps] : 0.00245 -0.02017 -0.02516 ang. mom. [amu A/ps] : 294631.07228-258243.90756-152261.48804 kin. ener. [Kcal/mol] : 0.58525 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: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3603 atoms have been selected out of 9364 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90909 -0.58998 -13.75467 velocity [A/ps] : -0.01198 -0.00447 0.02048 ang. mom. [amu A/ps] : -48912.26115 200936.74838-446869.68378 kin. ener. [Kcal/mol] : 0.32601 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90909 -0.58998 -13.75467 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)=-12110.866 E(kin)=11135.574 temperature=398.952 | | Etotal =-23246.440 grad(E)=26.565 E(BOND)=2876.799 E(ANGL)=2035.378 | | E(DIHE)=1103.852 E(IMPR)=179.022 E(VDW )=1805.609 E(ELEC)=-31296.165 | | E(HARM)=0.000 E(CDIH)=19.201 E(NCS )=0.000 E(NOE )=29.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 912361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6591.409 E(kin)=10861.917 temperature=389.147 | | Etotal =-17453.326 grad(E)=33.687 E(BOND)=4173.108 E(ANGL)=2856.314 | | E(DIHE)=1089.502 E(IMPR)=215.706 E(VDW )=1561.834 E(ELEC)=-30406.838 | | E(HARM)=2991.711 E(CDIH)=21.081 E(NCS )=0.000 E(NOE )=44.255 | | 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)=-8915.991 E(kin)=10259.770 temperature=367.574 | | Etotal =-19175.761 grad(E)=31.641 E(BOND)=3748.001 E(ANGL)=2561.806 | | E(DIHE)=1093.599 E(IMPR)=193.373 E(VDW )=1774.764 E(ELEC)=-30961.372 | | E(HARM)=2358.196 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=40.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1850.141 E(kin)=462.023 temperature=16.553 | | Etotal =1632.152 grad(E)=1.703 E(BOND)=288.877 E(ANGL)=220.704 | | E(DIHE)=3.556 E(IMPR)=15.086 E(VDW )=145.454 E(ELEC)=358.237 | | E(HARM)=1035.748 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=6.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 912800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6633.985 E(kin)=11042.442 temperature=395.615 | | Etotal =-17676.427 grad(E)=34.115 E(BOND)=4191.625 E(ANGL)=3014.937 | | E(DIHE)=1069.771 E(IMPR)=206.019 E(VDW )=1798.436 E(ELEC)=-30756.743 | | E(HARM)=2750.316 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=34.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6605.980 E(kin)=11178.379 temperature=400.485 | | Etotal =-17784.359 grad(E)=33.434 E(BOND)=4092.469 E(ANGL)=2859.249 | | E(DIHE)=1082.944 E(IMPR)=209.968 E(VDW )=1676.810 E(ELEC)=-30537.416 | | E(HARM)=2775.870 E(CDIH)=18.082 E(NCS )=0.000 E(NOE )=37.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.330 E(kin)=177.749 temperature=6.368 | | Etotal =179.529 grad(E)=0.774 E(BOND)=177.310 E(ANGL)=121.812 | | E(DIHE)=7.105 E(IMPR)=5.215 E(VDW )=77.607 E(ELEC)=125.426 | | E(HARM)=42.854 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=3.411 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7760.985 E(kin)=10719.075 temperature=384.030 | | Etotal =-18480.060 grad(E)=32.537 E(BOND)=3920.235 E(ANGL)=2710.528 | | E(DIHE)=1088.272 E(IMPR)=201.670 E(VDW )=1725.787 E(ELEC)=-30749.394 | | E(HARM)=2567.033 E(CDIH)=16.731 E(NCS )=0.000 E(NOE )=39.079 | | 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 100 steps ----------------------- | E(kin)+E(total)=1745.528 E(kin)=577.487 temperature=20.689 | | Etotal =1353.541 grad(E)=1.598 E(BOND)=295.142 E(ANGL)=232.147 | | E(DIHE)=7.743 E(IMPR)=14.008 E(VDW )=126.446 E(ELEC)=342.005 | | E(HARM)=762.180 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=5.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 912641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6800.224 E(kin)=11108.619 temperature=397.986 | | Etotal =-17908.844 grad(E)=33.136 E(BOND)=3979.767 E(ANGL)=2834.375 | | E(DIHE)=1084.354 E(IMPR)=209.644 E(VDW )=1819.939 E(ELEC)=-30601.847 | | E(HARM)=2701.097 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=45.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6776.367 E(kin)=11191.120 temperature=400.942 | | Etotal =-17967.487 grad(E)=33.277 E(BOND)=4070.987 E(ANGL)=2808.871 | | E(DIHE)=1081.667 E(IMPR)=205.939 E(VDW )=1833.888 E(ELEC)=-30706.852 | | E(HARM)=2682.024 E(CDIH)=16.054 E(NCS )=0.000 E(NOE )=39.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.672 E(kin)=141.067 temperature=5.054 | | Etotal =140.502 grad(E)=0.646 E(BOND)=132.150 E(ANGL)=102.728 | | E(DIHE)=5.845 E(IMPR)=2.920 E(VDW )=15.340 E(ELEC)=109.321 | | E(HARM)=21.346 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7432.779 E(kin)=10876.423 temperature=389.667 | | Etotal =-18309.202 grad(E)=32.784 E(BOND)=3970.485 E(ANGL)=2743.309 | | E(DIHE)=1086.070 E(IMPR)=203.093 E(VDW )=1761.820 E(ELEC)=-30735.213 | | E(HARM)=2605.363 E(CDIH)=16.505 E(NCS )=0.000 E(NOE )=39.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1499.388 E(kin)=527.710 temperature=18.906 | | Etotal =1134.173 grad(E)=1.401 E(BOND)=262.572 E(ANGL)=203.949 | | E(DIHE)=7.813 E(IMPR)=11.735 E(VDW )=115.475 E(ELEC)=286.991 | | E(HARM)=624.795 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=5.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 912398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6869.892 E(kin)=11413.476 temperature=408.908 | | Etotal =-18283.368 grad(E)=32.169 E(BOND)=3867.318 E(ANGL)=2707.360 | | E(DIHE)=1092.098 E(IMPR)=204.841 E(VDW )=1733.410 E(ELEC)=-30579.352 | | E(HARM)=2613.978 E(CDIH)=26.903 E(NCS )=0.000 E(NOE )=50.077 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6795.438 E(kin)=11183.068 temperature=400.653 | | Etotal =-17978.505 grad(E)=33.257 E(BOND)=4034.417 E(ANGL)=2812.860 | | E(DIHE)=1092.130 E(IMPR)=206.034 E(VDW )=1714.060 E(ELEC)=-30602.260 | | E(HARM)=2707.112 E(CDIH)=17.758 E(NCS )=0.000 E(NOE )=39.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.525 E(kin)=119.796 temperature=4.292 | | Etotal =130.086 grad(E)=0.608 E(BOND)=152.993 E(ANGL)=87.881 | | E(DIHE)=6.807 E(IMPR)=4.228 E(VDW )=46.815 E(ELEC)=106.392 | | E(HARM)=44.700 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7273.444 E(kin)=10953.084 temperature=392.414 | | Etotal =-18226.528 grad(E)=32.902 E(BOND)=3986.468 E(ANGL)=2760.696 | | E(DIHE)=1087.585 E(IMPR)=203.828 E(VDW )=1749.880 E(ELEC)=-30701.975 | | E(HARM)=2630.800 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=39.370 | | 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)=1327.630 E(kin)=479.663 temperature=17.185 | | Etotal =994.734 grad(E)=1.268 E(BOND)=241.508 E(ANGL)=184.483 | | E(DIHE)=8.016 E(IMPR)=10.458 E(VDW )=104.768 E(ELEC)=260.609 | | E(HARM)=543.339 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90348 -0.59049 -13.75754 velocity [A/ps] : 0.01389 0.01131 -0.00958 ang. mom. [amu A/ps] : 166140.17831 -99277.36438-772835.13593 kin. ener. [Kcal/mol] : 0.23088 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: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3603 atoms have been selected out of 9364 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90348 -0.59049 -13.75754 velocity [A/ps] : -0.02698 0.03140 0.06643 ang. mom. [amu A/ps] :-514781.19587-410701.42299 66763.52598 kin. ener. [Kcal/mol] : 3.42822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90348 -0.59049 -13.75754 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)=-6822.509 E(kin)=14074.837 temperature=504.256 | | Etotal =-20897.346 grad(E)=31.714 E(BOND)=3867.318 E(ANGL)=2707.360 | | E(DIHE)=1092.098 E(IMPR)=204.841 E(VDW )=1733.410 E(ELEC)=-30579.352 | | E(HARM)=0.000 E(CDIH)=26.903 E(NCS )=0.000 E(NOE )=50.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 913344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-730.724 E(kin)=13634.709 temperature=488.488 | | Etotal =-14365.433 grad(E)=37.651 E(BOND)=5059.414 E(ANGL)=3427.267 | | E(DIHE)=1093.133 E(IMPR)=243.515 E(VDW )=1460.801 E(ELEC)=-29522.669 | | E(HARM)=3785.692 E(CDIH)=34.951 E(NCS )=0.000 E(NOE )=52.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3454.727 E(kin)=12949.868 temperature=463.952 | | Etotal =-16404.596 grad(E)=35.747 E(BOND)=4646.308 E(ANGL)=3209.117 | | E(DIHE)=1096.251 E(IMPR)=216.371 E(VDW )=1669.350 E(ELEC)=-30187.567 | | E(HARM)=2876.281 E(CDIH)=19.275 E(NCS )=0.000 E(NOE )=50.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2098.900 E(kin)=496.410 temperature=17.785 | | Etotal =1936.421 grad(E)=1.577 E(BOND)=324.218 E(ANGL)=209.785 | | E(DIHE)=4.088 E(IMPR)=16.626 E(VDW )=175.163 E(ELEC)=388.792 | | E(HARM)=1298.707 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=6.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 914435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-829.144 E(kin)=13865.273 temperature=496.748 | | Etotal =-14694.417 grad(E)=38.068 E(BOND)=5146.736 E(ANGL)=3589.031 | | E(DIHE)=1091.716 E(IMPR)=236.901 E(VDW )=1765.813 E(ELEC)=-29967.194 | | E(HARM)=3373.136 E(CDIH)=18.707 E(NCS )=0.000 E(NOE )=50.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-743.043 E(kin)=13980.103 temperature=500.862 | | Etotal =-14723.146 grad(E)=37.583 E(BOND)=5063.879 E(ANGL)=3487.370 | | E(DIHE)=1099.346 E(IMPR)=238.185 E(VDW )=1520.184 E(ELEC)=-29562.352 | | E(HARM)=3367.258 E(CDIH)=19.377 E(NCS )=0.000 E(NOE )=43.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.659 E(kin)=150.710 temperature=5.399 | | Etotal =182.745 grad(E)=0.455 E(BOND)=158.647 E(ANGL)=100.761 | | E(DIHE)=5.794 E(IMPR)=5.341 E(VDW )=105.060 E(ELEC)=184.818 | | E(HARM)=133.553 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2098.885 E(kin)=13464.985 temperature=482.407 | | Etotal =-15563.871 grad(E)=36.665 E(BOND)=4855.093 E(ANGL)=3348.243 | | E(DIHE)=1097.798 E(IMPR)=227.278 E(VDW )=1594.767 E(ELEC)=-29874.960 | | E(HARM)=3121.769 E(CDIH)=19.326 E(NCS )=0.000 E(NOE )=46.813 | | 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)=2011.858 E(kin)=632.387 temperature=22.656 | | Etotal =1611.949 grad(E)=1.480 E(BOND)=329.749 E(ANGL)=215.494 | | E(DIHE)=5.247 E(IMPR)=16.475 E(VDW )=162.550 E(ELEC)=436.328 | | E(HARM)=955.250 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=7.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 913683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-974.795 E(kin)=13894.598 temperature=497.799 | | Etotal =-14869.394 grad(E)=37.733 E(BOND)=4958.441 E(ANGL)=3525.046 | | E(DIHE)=1104.390 E(IMPR)=230.962 E(VDW )=1718.359 E(ELEC)=-29767.186 | | E(HARM)=3292.318 E(CDIH)=18.769 E(NCS )=0.000 E(NOE )=49.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-919.556 E(kin)=13979.332 temperature=500.834 | | Etotal =-14898.888 grad(E)=37.463 E(BOND)=5022.240 E(ANGL)=3441.920 | | E(DIHE)=1096.856 E(IMPR)=235.402 E(VDW )=1766.315 E(ELEC)=-29857.335 | | E(HARM)=3327.918 E(CDIH)=19.095 E(NCS )=0.000 E(NOE )=48.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.703 E(kin)=119.286 temperature=4.274 | | Etotal =126.225 grad(E)=0.517 E(BOND)=142.999 E(ANGL)=116.983 | | E(DIHE)=7.355 E(IMPR)=5.041 E(VDW )=43.236 E(ELEC)=107.850 | | E(HARM)=23.433 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=2.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1705.775 E(kin)=13636.434 temperature=488.549 | | Etotal =-15342.210 grad(E)=36.931 E(BOND)=4910.809 E(ANGL)=3379.469 | | E(DIHE)=1097.484 E(IMPR)=229.986 E(VDW )=1651.950 E(ELEC)=-29869.085 | | E(HARM)=3190.485 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=47.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1734.499 E(kin)=574.580 temperature=20.585 | | Etotal =1354.928 grad(E)=1.300 E(BOND)=292.428 E(ANGL)=193.572 | | E(DIHE)=6.048 E(IMPR)=14.286 E(VDW )=157.410 E(ELEC)=361.756 | | E(HARM)=786.106 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=6.635 | | 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 912059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1117.178 E(kin)=14323.568 temperature=513.167 | | Etotal =-15440.746 grad(E)=35.958 E(BOND)=4810.689 E(ANGL)=3232.185 | | E(DIHE)=1118.353 E(IMPR)=216.993 E(VDW )=1665.958 E(ELEC)=-29764.814 | | E(HARM)=3201.544 E(CDIH)=26.499 E(NCS )=0.000 E(NOE )=51.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1024.893 E(kin)=13987.338 temperature=501.121 | | Etotal =-15012.230 grad(E)=37.319 E(BOND)=4987.973 E(ANGL)=3407.797 | | E(DIHE)=1112.153 E(IMPR)=223.416 E(VDW )=1651.473 E(ELEC)=-29750.231 | | E(HARM)=3284.031 E(CDIH)=21.198 E(NCS )=0.000 E(NOE )=49.959 | | 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)=44.138 E(kin)=153.632 temperature=5.504 | | Etotal =167.738 grad(E)=0.770 E(BOND)=145.977 E(ANGL)=117.394 | | E(DIHE)=2.507 E(IMPR)=2.878 E(VDW )=29.129 E(ELEC)=103.942 | | E(HARM)=27.072 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1535.555 E(kin)=13724.160 temperature=491.692 | | Etotal =-15259.715 grad(E)=37.028 E(BOND)=4930.100 E(ANGL)=3386.551 | | E(DIHE)=1101.152 E(IMPR)=228.344 E(VDW )=1651.831 E(ELEC)=-29839.371 | | E(HARM)=3213.872 E(CDIH)=19.736 E(NCS )=0.000 E(NOE )=48.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1530.940 E(kin)=525.922 temperature=18.842 | | Etotal =1185.041 grad(E)=1.202 E(BOND)=265.668 E(ANGL)=178.040 | | E(DIHE)=8.328 E(IMPR)=12.776 E(VDW )=137.097 E(ELEC)=321.714 | | E(HARM)=682.126 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.04948 0.01969 -0.02552 ang. mom. [amu A/ps] : -73464.28885-300743.90783 52319.24023 kin. ener. [Kcal/mol] : 1.95093 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: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9364 SELRPN: 0 atoms have been selected out of 9364 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.04787 0.00706 -0.00227 ang. mom. [amu A/ps] : 436817.74194-244495.04796 42009.61458 kin. ener. [Kcal/mol] : 1.31285 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 22236 exclusions, 7197 interactions(1-4) and 15039 GB exclusions NBONDS: found 912902 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)=-2318.301 E(kin)=14087.283 temperature=504.702 | | Etotal =-16405.584 grad(E)=35.535 E(BOND)=4810.689 E(ANGL)=3232.185 | | E(DIHE)=3355.060 E(IMPR)=216.993 E(VDW )=1665.958 E(ELEC)=-29764.814 | | E(HARM)=0.000 E(CDIH)=26.499 E(NCS )=0.000 E(NOE )=51.846 | | 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 913544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1946.989 E(kin)=14199.563 temperature=508.725 | | Etotal =-16146.552 grad(E)=35.751 E(BOND)=4504.288 E(ANGL)=3557.689 | | E(DIHE)=2813.311 E(IMPR)=257.874 E(VDW )=1378.867 E(ELEC)=-28752.621 | | E(HARM)=0.000 E(CDIH)=25.516 E(NCS )=0.000 E(NOE )=68.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.029 E(kin)=13913.696 temperature=498.483 | | Etotal =-15965.725 grad(E)=36.271 E(BOND)=4724.545 E(ANGL)=3543.698 | | E(DIHE)=3041.899 E(IMPR)=247.340 E(VDW )=1683.579 E(ELEC)=-29296.419 | | E(HARM)=0.000 E(CDIH)=29.009 E(NCS )=0.000 E(NOE )=60.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.806 E(kin)=179.554 temperature=6.433 | | Etotal =255.734 grad(E)=0.518 E(BOND)=142.671 E(ANGL)=119.948 | | E(DIHE)=147.618 E(IMPR)=10.716 E(VDW )=165.046 E(ELEC)=358.109 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=5.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2370.233 E(kin)=14033.499 temperature=502.775 | | Etotal =-16403.732 grad(E)=36.209 E(BOND)=4433.972 E(ANGL)=3674.043 | | E(DIHE)=2711.385 E(IMPR)=298.415 E(VDW )=1056.271 E(ELEC)=-28672.376 | | E(HARM)=0.000 E(CDIH)=22.404 E(NCS )=0.000 E(NOE )=72.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2234.945 E(kin)=14009.498 temperature=501.915 | | Etotal =-16244.443 grad(E)=36.131 E(BOND)=4645.901 E(ANGL)=3660.297 | | E(DIHE)=2746.870 E(IMPR)=289.300 E(VDW )=1184.595 E(ELEC)=-28860.859 | | E(HARM)=0.000 E(CDIH)=23.397 E(NCS )=0.000 E(NOE )=66.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.164 E(kin)=110.444 temperature=3.957 | | Etotal =146.531 grad(E)=0.331 E(BOND)=125.710 E(ANGL)=76.074 | | E(DIHE)=28.249 E(IMPR)=14.966 E(VDW )=66.742 E(ELEC)=89.733 | | E(HARM)=0.000 E(CDIH)=4.810 E(NCS )=0.000 E(NOE )=9.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2143.487 E(kin)=13961.597 temperature=500.199 | | Etotal =-16105.084 grad(E)=36.201 E(BOND)=4685.223 E(ANGL)=3601.997 | | E(DIHE)=2894.385 E(IMPR)=268.320 E(VDW )=1434.087 E(ELEC)=-29078.639 | | E(HARM)=0.000 E(CDIH)=26.203 E(NCS )=0.000 E(NOE )=63.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.422 E(kin)=156.567 temperature=5.609 | | Etotal =250.712 grad(E)=0.440 E(BOND)=140.090 E(ANGL)=116.130 | | E(DIHE)=181.811 E(IMPR)=24.690 E(VDW )=279.452 E(ELEC)=339.964 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=8.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2648.810 E(kin)=13970.814 temperature=500.529 | | Etotal =-16619.624 grad(E)=36.300 E(BOND)=4458.036 E(ANGL)=3822.189 | | E(DIHE)=2638.539 E(IMPR)=321.654 E(VDW )=1253.931 E(ELEC)=-29222.870 | | E(HARM)=0.000 E(CDIH)=23.719 E(NCS )=0.000 E(NOE )=85.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.829 E(kin)=13990.558 temperature=501.237 | | Etotal =-16457.387 grad(E)=36.004 E(BOND)=4607.068 E(ANGL)=3724.302 | | E(DIHE)=2672.849 E(IMPR)=313.312 E(VDW )=1102.027 E(ELEC)=-28996.428 | | E(HARM)=0.000 E(CDIH)=29.890 E(NCS )=0.000 E(NOE )=89.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.170 E(kin)=91.237 temperature=3.269 | | Etotal =146.892 grad(E)=0.300 E(BOND)=121.106 E(ANGL)=63.887 | | E(DIHE)=14.697 E(IMPR)=9.129 E(VDW )=113.688 E(ELEC)=236.809 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=6.168 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2251.268 E(kin)=13971.250 temperature=500.545 | | Etotal =-16222.518 grad(E)=36.135 E(BOND)=4659.171 E(ANGL)=3642.765 | | E(DIHE)=2820.539 E(IMPR)=283.317 E(VDW )=1323.401 E(ELEC)=-29051.235 | | E(HARM)=0.000 E(CDIH)=27.432 E(NCS )=0.000 E(NOE )=72.092 | | 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 150 steps ----------------------- | E(kin)+E(total)=230.706 E(kin)=138.936 temperature=4.978 | | Etotal =276.909 grad(E)=0.410 E(BOND)=139.031 E(ANGL)=116.942 | | E(DIHE)=181.700 E(IMPR)=29.732 E(VDW )=284.383 E(ELEC)=311.841 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=14.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 935395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3047.944 E(kin)=13943.780 temperature=499.561 | | Etotal =-16991.724 grad(E)=35.885 E(BOND)=4509.765 E(ANGL)=3733.341 | | E(DIHE)=2656.432 E(IMPR)=363.724 E(VDW )=1305.925 E(ELEC)=-29689.111 | | E(HARM)=0.000 E(CDIH)=27.974 E(NCS )=0.000 E(NOE )=100.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2862.935 E(kin)=14003.807 temperature=501.711 | | Etotal =-16866.742 grad(E)=35.779 E(BOND)=4586.940 E(ANGL)=3712.787 | | E(DIHE)=2659.086 E(IMPR)=349.185 E(VDW )=1346.727 E(ELEC)=-29641.991 | | E(HARM)=0.000 E(CDIH)=28.234 E(NCS )=0.000 E(NOE )=92.291 | | 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)=114.614 E(kin)=73.911 temperature=2.648 | | Etotal =137.275 grad(E)=0.346 E(BOND)=109.884 E(ANGL)=59.376 | | E(DIHE)=12.216 E(IMPR)=9.905 E(VDW )=57.139 E(ELEC)=135.836 | | E(HARM)=0.000 E(CDIH)=5.551 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2404.185 E(kin)=13979.390 temperature=500.836 | | Etotal =-16383.574 grad(E)=36.046 E(BOND)=4641.113 E(ANGL)=3660.271 | | E(DIHE)=2780.176 E(IMPR)=299.784 E(VDW )=1329.232 E(ELEC)=-29198.924 | | E(HARM)=0.000 E(CDIH)=27.633 E(NCS )=0.000 E(NOE )=77.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=336.680 E(kin)=126.657 temperature=4.538 | | Etotal =374.215 grad(E)=0.424 E(BOND)=135.993 E(ANGL)=109.806 | | E(DIHE)=172.297 E(IMPR)=38.743 E(VDW )=248.140 E(ELEC)=378.131 | | E(HARM)=0.000 E(CDIH)=7.261 E(NCS )=0.000 E(NOE )=15.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3328.745 E(kin)=13964.732 temperature=500.311 | | Etotal =-17293.477 grad(E)=35.560 E(BOND)=4570.595 E(ANGL)=3582.789 | | E(DIHE)=2625.307 E(IMPR)=338.062 E(VDW )=1369.479 E(ELEC)=-29898.124 | | E(HARM)=0.000 E(CDIH)=18.171 E(NCS )=0.000 E(NOE )=100.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3247.669 E(kin)=13989.890 temperature=501.213 | | Etotal =-17237.558 grad(E)=35.527 E(BOND)=4532.559 E(ANGL)=3640.660 | | E(DIHE)=2650.369 E(IMPR)=354.480 E(VDW )=1327.714 E(ELEC)=-29857.247 | | E(HARM)=0.000 E(CDIH)=25.496 E(NCS )=0.000 E(NOE )=88.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.046 E(kin)=77.853 temperature=2.789 | | Etotal =106.219 grad(E)=0.310 E(BOND)=108.399 E(ANGL)=55.688 | | E(DIHE)=16.143 E(IMPR)=8.169 E(VDW )=20.870 E(ELEC)=67.202 | | E(HARM)=0.000 E(CDIH)=5.795 E(NCS )=0.000 E(NOE )=8.444 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-2572.881 E(kin)=13981.490 temperature=500.912 | | Etotal =-16554.371 grad(E)=35.942 E(BOND)=4619.403 E(ANGL)=3656.349 | | E(DIHE)=2754.215 E(IMPR)=310.723 E(VDW )=1328.928 E(ELEC)=-29330.589 | | E(HARM)=0.000 E(CDIH)=27.205 E(NCS )=0.000 E(NOE )=79.395 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=454.229 E(kin)=118.589 temperature=4.249 | | Etotal =480.596 grad(E)=0.454 E(BOND)=137.952 E(ANGL)=101.625 | | E(DIHE)=162.779 E(IMPR)=41.144 E(VDW )=222.141 E(ELEC)=429.688 | | E(HARM)=0.000 E(CDIH)=7.044 E(NCS )=0.000 E(NOE )=15.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 961479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3673.206 E(kin)=14008.292 temperature=501.872 | | Etotal =-17681.498 grad(E)=34.891 E(BOND)=4488.470 E(ANGL)=3562.232 | | E(DIHE)=2660.294 E(IMPR)=348.067 E(VDW )=1168.676 E(ELEC)=-30015.738 | | E(HARM)=0.000 E(CDIH)=26.863 E(NCS )=0.000 E(NOE )=79.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3498.955 E(kin)=13996.788 temperature=501.460 | | Etotal =-17495.743 grad(E)=35.405 E(BOND)=4490.096 E(ANGL)=3628.046 | | E(DIHE)=2628.840 E(IMPR)=336.105 E(VDW )=1230.119 E(ELEC)=-29927.557 | | E(HARM)=0.000 E(CDIH)=27.452 E(NCS )=0.000 E(NOE )=91.155 | | 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)=125.892 E(kin)=68.544 temperature=2.456 | | Etotal =140.946 grad(E)=0.233 E(BOND)=103.896 E(ANGL)=61.179 | | E(DIHE)=11.064 E(IMPR)=14.445 E(VDW )=75.539 E(ELEC)=75.541 | | E(HARM)=0.000 E(CDIH)=6.107 E(NCS )=0.000 E(NOE )=6.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2727.227 E(kin)=13984.039 temperature=501.003 | | Etotal =-16711.266 grad(E)=35.853 E(BOND)=4597.851 E(ANGL)=3651.631 | | E(DIHE)=2733.319 E(IMPR)=314.954 E(VDW )=1312.460 E(ELEC)=-29430.084 | | E(HARM)=0.000 E(CDIH)=27.246 E(NCS )=0.000 E(NOE )=81.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=541.933 E(kin)=111.960 temperature=4.011 | | Etotal =564.684 grad(E)=0.470 E(BOND)=141.352 E(ANGL)=96.651 | | E(DIHE)=155.834 E(IMPR)=39.178 E(VDW )=208.396 E(ELEC)=452.003 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=14.983 | | 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 974800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3796.968 E(kin)=14034.498 temperature=502.811 | | Etotal =-17831.467 grad(E)=35.047 E(BOND)=4491.751 E(ANGL)=3560.066 | | E(DIHE)=2643.918 E(IMPR)=329.293 E(VDW )=1193.162 E(ELEC)=-30140.477 | | E(HARM)=0.000 E(CDIH)=20.555 E(NCS )=0.000 E(NOE )=70.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3749.523 E(kin)=13973.002 temperature=500.608 | | Etotal =-17722.525 grad(E)=35.220 E(BOND)=4454.237 E(ANGL)=3627.746 | | E(DIHE)=2633.820 E(IMPR)=334.172 E(VDW )=1196.496 E(ELEC)=-30064.450 | | E(HARM)=0.000 E(CDIH)=25.026 E(NCS )=0.000 E(NOE )=70.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.075 E(kin)=55.833 temperature=2.000 | | Etotal =67.891 grad(E)=0.151 E(BOND)=99.645 E(ANGL)=51.270 | | E(DIHE)=21.759 E(IMPR)=9.751 E(VDW )=44.323 E(ELEC)=76.240 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=8.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2873.269 E(kin)=13982.463 temperature=500.947 | | Etotal =-16855.732 grad(E)=35.762 E(BOND)=4577.335 E(ANGL)=3648.219 | | E(DIHE)=2719.105 E(IMPR)=317.699 E(VDW )=1295.894 E(ELEC)=-29520.707 | | E(HARM)=0.000 E(CDIH)=26.929 E(NCS )=0.000 E(NOE )=79.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=616.481 E(kin)=105.852 temperature=3.792 | | Etotal =631.820 grad(E)=0.492 E(BOND)=145.155 E(ANGL)=91.936 | | E(DIHE)=148.644 E(IMPR)=37.074 E(VDW )=197.869 E(ELEC)=474.580 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=14.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 988092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3901.100 E(kin)=14021.882 temperature=502.359 | | Etotal =-17922.981 grad(E)=34.967 E(BOND)=4466.400 E(ANGL)=3552.085 | | E(DIHE)=2612.640 E(IMPR)=349.393 E(VDW )=1299.213 E(ELEC)=-30289.617 | | E(HARM)=0.000 E(CDIH)=25.754 E(NCS )=0.000 E(NOE )=61.149 | | 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)=-3848.647 E(kin)=13968.063 temperature=500.431 | | Etotal =-17816.709 grad(E)=35.163 E(BOND)=4438.116 E(ANGL)=3602.414 | | E(DIHE)=2637.610 E(IMPR)=339.605 E(VDW )=1276.517 E(ELEC)=-30208.273 | | E(HARM)=0.000 E(CDIH)=23.526 E(NCS )=0.000 E(NOE )=73.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.949 E(kin)=56.711 temperature=2.032 | | Etotal =64.172 grad(E)=0.181 E(BOND)=95.184 E(ANGL)=50.869 | | E(DIHE)=11.152 E(IMPR)=4.418 E(VDW )=77.520 E(ELEC)=105.052 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=6.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-2995.191 E(kin)=13980.663 temperature=500.882 | | Etotal =-16975.854 grad(E)=35.687 E(BOND)=4559.933 E(ANGL)=3642.494 | | E(DIHE)=2708.918 E(IMPR)=320.437 E(VDW )=1293.472 E(ELEC)=-29606.653 | | E(HARM)=0.000 E(CDIH)=26.504 E(NCS )=0.000 E(NOE )=79.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=660.865 E(kin)=101.137 temperature=3.623 | | Etotal =671.429 grad(E)=0.505 E(BOND)=147.271 E(ANGL)=89.155 | | E(DIHE)=141.687 E(IMPR)=35.462 E(VDW )=187.218 E(ELEC)=500.159 | | E(HARM)=0.000 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=14.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4105.140 E(kin)=13970.078 temperature=500.503 | | Etotal =-18075.218 grad(E)=35.055 E(BOND)=4563.519 E(ANGL)=3520.623 | | E(DIHE)=2617.558 E(IMPR)=353.309 E(VDW )=1220.728 E(ELEC)=-30446.260 | | E(HARM)=0.000 E(CDIH)=25.247 E(NCS )=0.000 E(NOE )=70.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4012.105 E(kin)=13981.408 temperature=500.909 | | Etotal =-17993.513 grad(E)=35.095 E(BOND)=4432.586 E(ANGL)=3622.960 | | E(DIHE)=2608.223 E(IMPR)=338.742 E(VDW )=1287.137 E(ELEC)=-30378.396 | | E(HARM)=0.000 E(CDIH)=24.424 E(NCS )=0.000 E(NOE )=70.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.732 E(kin)=54.682 temperature=1.959 | | Etotal =91.049 grad(E)=0.170 E(BOND)=98.808 E(ANGL)=50.631 | | E(DIHE)=8.717 E(IMPR)=9.118 E(VDW )=47.225 E(ELEC)=73.558 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=11.477 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3108.182 E(kin)=13980.745 temperature=500.885 | | Etotal =-17088.927 grad(E)=35.622 E(BOND)=4545.783 E(ANGL)=3640.323 | | E(DIHE)=2697.730 E(IMPR)=322.471 E(VDW )=1292.768 E(ELEC)=-29692.402 | | E(HARM)=0.000 E(CDIH)=26.273 E(NCS )=0.000 E(NOE )=78.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=700.742 E(kin)=97.080 temperature=3.478 | | Etotal =709.881 grad(E)=0.514 E(BOND)=148.207 E(ANGL)=85.954 | | E(DIHE)=137.311 E(IMPR)=34.061 E(VDW )=177.222 E(ELEC)=530.838 | | E(HARM)=0.000 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=14.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1015084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4270.923 E(kin)=14028.247 temperature=502.587 | | Etotal =-18299.170 grad(E)=34.902 E(BOND)=4485.783 E(ANGL)=3527.421 | | E(DIHE)=2658.374 E(IMPR)=352.239 E(VDW )=1219.423 E(ELEC)=-30640.343 | | E(HARM)=0.000 E(CDIH)=16.029 E(NCS )=0.000 E(NOE )=81.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4129.449 E(kin)=13977.939 temperature=500.784 | | Etotal =-18107.388 grad(E)=35.036 E(BOND)=4416.083 E(ANGL)=3596.979 | | E(DIHE)=2635.077 E(IMPR)=342.315 E(VDW )=1181.901 E(ELEC)=-30374.933 | | E(HARM)=0.000 E(CDIH)=22.621 E(NCS )=0.000 E(NOE )=72.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.204 E(kin)=42.567 temperature=1.525 | | Etotal =82.811 grad(E)=0.138 E(BOND)=91.578 E(ANGL)=47.750 | | E(DIHE)=14.355 E(IMPR)=10.223 E(VDW )=41.403 E(ELEC)=118.416 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=6.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3210.308 E(kin)=13980.465 temperature=500.875 | | Etotal =-17190.773 grad(E)=35.563 E(BOND)=4532.813 E(ANGL)=3635.989 | | E(DIHE)=2691.464 E(IMPR)=324.456 E(VDW )=1281.681 E(ELEC)=-29760.655 | | E(HARM)=0.000 E(CDIH)=25.907 E(NCS )=0.000 E(NOE )=77.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=732.151 E(kin)=93.080 temperature=3.335 | | Etotal =739.985 grad(E)=0.520 E(BOND)=148.733 E(ANGL)=83.942 | | E(DIHE)=131.692 E(IMPR)=33.016 E(VDW )=171.885 E(ELEC)=544.920 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=13.570 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1026519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4260.642 E(kin)=13927.478 temperature=498.977 | | Etotal =-18188.120 grad(E)=34.953 E(BOND)=4483.097 E(ANGL)=3563.343 | | E(DIHE)=2660.649 E(IMPR)=326.739 E(VDW )=1276.992 E(ELEC)=-30600.681 | | E(HARM)=0.000 E(CDIH)=31.674 E(NCS )=0.000 E(NOE )=70.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4312.084 E(kin)=13952.014 temperature=499.856 | | Etotal =-18264.098 grad(E)=34.910 E(BOND)=4394.522 E(ANGL)=3580.056 | | E(DIHE)=2670.948 E(IMPR)=339.787 E(VDW )=1293.024 E(ELEC)=-30638.733 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=73.325 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.240 E(kin)=47.614 temperature=1.706 | | Etotal =51.354 grad(E)=0.092 E(BOND)=90.687 E(ANGL)=39.182 | | E(DIHE)=11.694 E(IMPR)=13.302 E(VDW )=36.194 E(ELEC)=84.152 | | E(HARM)=0.000 E(CDIH)=5.928 E(NCS )=0.000 E(NOE )=4.107 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-3310.470 E(kin)=13977.878 temperature=500.782 | | Etotal =-17288.348 grad(E)=35.504 E(BOND)=4520.241 E(ANGL)=3630.904 | | E(DIHE)=2689.599 E(IMPR)=325.849 E(VDW )=1282.712 E(ELEC)=-29840.481 | | E(HARM)=0.000 E(CDIH)=25.641 E(NCS )=0.000 E(NOE )=77.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=766.607 E(kin)=90.273 temperature=3.234 | | Etotal =770.225 grad(E)=0.531 E(BOND)=149.795 E(ANGL)=82.485 | | E(DIHE)=125.752 E(IMPR)=32.039 E(VDW )=164.282 E(ELEC)=578.194 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=13.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4364.173 E(kin)=13900.342 temperature=498.004 | | Etotal =-18264.514 grad(E)=34.928 E(BOND)=4487.674 E(ANGL)=3604.854 | | E(DIHE)=2609.274 E(IMPR)=326.516 E(VDW )=1053.504 E(ELEC)=-30451.278 | | E(HARM)=0.000 E(CDIH)=19.829 E(NCS )=0.000 E(NOE )=85.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4334.529 E(kin)=13969.447 temperature=500.480 | | Etotal =-18303.976 grad(E)=34.890 E(BOND)=4386.583 E(ANGL)=3548.981 | | E(DIHE)=2632.115 E(IMPR)=338.667 E(VDW )=1144.166 E(ELEC)=-30448.218 | | E(HARM)=0.000 E(CDIH)=26.736 E(NCS )=0.000 E(NOE )=66.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.823 E(kin)=67.981 temperature=2.436 | | Etotal =81.482 grad(E)=0.245 E(BOND)=75.437 E(ANGL)=43.108 | | E(DIHE)=16.482 E(IMPR)=9.724 E(VDW )=47.400 E(ELEC)=64.089 | | E(HARM)=0.000 E(CDIH)=6.327 E(NCS )=0.000 E(NOE )=6.558 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3395.808 E(kin)=13977.176 temperature=500.757 | | Etotal =-17372.984 grad(E)=35.452 E(BOND)=4509.103 E(ANGL)=3624.077 | | E(DIHE)=2684.809 E(IMPR)=326.917 E(VDW )=1271.167 E(ELEC)=-29891.125 | | E(HARM)=0.000 E(CDIH)=25.732 E(NCS )=0.000 E(NOE )=76.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=786.823 E(kin)=88.661 temperature=3.176 | | Etotal =789.403 grad(E)=0.541 E(BOND)=149.691 E(ANGL)=83.093 | | E(DIHE)=121.535 E(IMPR)=31.006 E(VDW )=162.459 E(ELEC)=578.796 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=12.952 | | 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 1047120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4132.908 E(kin)=13944.716 temperature=499.594 | | Etotal =-18077.624 grad(E)=34.905 E(BOND)=4419.956 E(ANGL)=3604.002 | | E(DIHE)=2604.382 E(IMPR)=329.727 E(VDW )=1118.373 E(ELEC)=-30247.377 | | E(HARM)=0.000 E(CDIH)=20.943 E(NCS )=0.000 E(NOE )=72.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4273.911 E(kin)=13927.785 temperature=498.988 | | Etotal =-18201.696 grad(E)=34.861 E(BOND)=4365.358 E(ANGL)=3612.748 | | E(DIHE)=2592.979 E(IMPR)=325.859 E(VDW )=1107.978 E(ELEC)=-30305.500 | | E(HARM)=0.000 E(CDIH)=26.445 E(NCS )=0.000 E(NOE )=72.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.410 E(kin)=71.925 temperature=2.577 | | Etotal =103.585 grad(E)=0.257 E(BOND)=89.526 E(ANGL)=49.577 | | E(DIHE)=8.446 E(IMPR)=6.061 E(VDW )=22.341 E(ELEC)=71.760 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=8.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3463.355 E(kin)=13973.376 temperature=500.621 | | Etotal =-17436.731 grad(E)=35.407 E(BOND)=4498.046 E(ANGL)=3623.206 | | E(DIHE)=2677.745 E(IMPR)=326.836 E(VDW )=1258.614 E(ELEC)=-29923.000 | | E(HARM)=0.000 E(CDIH)=25.787 E(NCS )=0.000 E(NOE )=76.036 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=791.574 E(kin)=88.472 temperature=3.170 | | Etotal =790.451 grad(E)=0.548 E(BOND)=150.889 E(ANGL)=81.065 | | E(DIHE)=119.326 E(IMPR)=29.838 E(VDW )=162.148 E(ELEC)=567.295 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=12.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4522.465 E(kin)=14026.662 temperature=502.530 | | Etotal =-18549.127 grad(E)=34.500 E(BOND)=4346.610 E(ANGL)=3637.079 | | E(DIHE)=2598.960 E(IMPR)=329.015 E(VDW )=1016.047 E(ELEC)=-30560.472 | | E(HARM)=0.000 E(CDIH)=18.253 E(NCS )=0.000 E(NOE )=65.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4266.571 E(kin)=14005.695 temperature=501.779 | | Etotal =-18272.267 grad(E)=34.845 E(BOND)=4373.857 E(ANGL)=3627.600 | | E(DIHE)=2604.842 E(IMPR)=323.161 E(VDW )=1103.441 E(ELEC)=-30405.453 | | E(HARM)=0.000 E(CDIH)=26.598 E(NCS )=0.000 E(NOE )=73.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.558 E(kin)=54.826 temperature=1.964 | | Etotal =157.360 grad(E)=0.159 E(BOND)=85.417 E(ANGL)=56.465 | | E(DIHE)=14.770 E(IMPR)=8.089 E(VDW )=41.413 E(ELEC)=127.727 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3520.727 E(kin)=13975.685 temperature=500.704 | | Etotal =-17496.412 grad(E)=35.367 E(BOND)=4489.175 E(ANGL)=3623.520 | | E(DIHE)=2672.538 E(IMPR)=326.574 E(VDW )=1247.530 E(ELEC)=-29957.461 | | E(HARM)=0.000 E(CDIH)=25.845 E(NCS )=0.000 E(NOE )=75.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=791.089 E(kin)=86.903 temperature=3.113 | | Etotal =792.626 grad(E)=0.549 E(BOND)=150.617 E(ANGL)=79.568 | | E(DIHE)=116.575 E(IMPR)=28.849 E(VDW )=161.659 E(ELEC)=561.641 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=12.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4760.712 E(kin)=14035.761 temperature=502.856 | | Etotal =-18796.473 grad(E)=34.466 E(BOND)=4296.709 E(ANGL)=3505.268 | | E(DIHE)=2554.594 E(IMPR)=333.362 E(VDW )=1071.450 E(ELEC)=-30652.908 | | E(HARM)=0.000 E(CDIH)=26.705 E(NCS )=0.000 E(NOE )=68.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4635.216 E(kin)=13985.549 temperature=501.057 | | Etotal =-18620.765 grad(E)=34.667 E(BOND)=4333.858 E(ANGL)=3555.990 | | E(DIHE)=2592.970 E(IMPR)=329.628 E(VDW )=1055.286 E(ELEC)=-30593.660 | | E(HARM)=0.000 E(CDIH)=26.677 E(NCS )=0.000 E(NOE )=78.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.418 E(kin)=57.451 temperature=2.058 | | Etotal =80.626 grad(E)=0.174 E(BOND)=76.746 E(ANGL)=53.518 | | E(DIHE)=18.826 E(IMPR)=5.003 E(VDW )=25.737 E(ELEC)=74.376 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=8.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3595.026 E(kin)=13976.343 temperature=500.727 | | Etotal =-17571.369 grad(E)=35.320 E(BOND)=4478.821 E(ANGL)=3619.018 | | E(DIHE)=2667.233 E(IMPR)=326.777 E(VDW )=1234.714 E(ELEC)=-29999.875 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=76.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=813.378 E(kin)=85.292 temperature=3.056 | | Etotal =815.760 grad(E)=0.560 E(BOND)=151.877 E(ANGL)=79.898 | | E(DIHE)=114.461 E(IMPR)=27.912 E(VDW )=163.509 E(ELEC)=565.653 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=12.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4546.637 E(kin)=14043.713 temperature=503.141 | | Etotal =-18590.350 grad(E)=34.583 E(BOND)=4244.303 E(ANGL)=3598.509 | | E(DIHE)=2563.393 E(IMPR)=367.182 E(VDW )=990.376 E(ELEC)=-30450.087 | | E(HARM)=0.000 E(CDIH)=25.932 E(NCS )=0.000 E(NOE )=70.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4656.757 E(kin)=13929.564 temperature=499.051 | | Etotal =-18586.320 grad(E)=34.700 E(BOND)=4331.084 E(ANGL)=3576.290 | | E(DIHE)=2579.004 E(IMPR)=342.513 E(VDW )=1001.239 E(ELEC)=-30507.904 | | E(HARM)=0.000 E(CDIH)=24.133 E(NCS )=0.000 E(NOE )=67.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.886 E(kin)=54.191 temperature=1.941 | | Etotal =90.454 grad(E)=0.161 E(BOND)=81.933 E(ANGL)=58.253 | | E(DIHE)=10.694 E(IMPR)=11.416 E(VDW )=36.347 E(ELEC)=73.148 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=8.527 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-3661.385 E(kin)=13973.419 temperature=500.623 | | Etotal =-17634.803 grad(E)=35.281 E(BOND)=4469.587 E(ANGL)=3616.347 | | E(DIHE)=2661.719 E(IMPR)=327.761 E(VDW )=1220.122 E(ELEC)=-30031.626 | | E(HARM)=0.000 E(CDIH)=25.790 E(NCS )=0.000 E(NOE )=75.498 | | 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 800 steps ----------------------- | E(kin)+E(total)=828.664 E(kin)=84.450 temperature=3.026 | | Etotal =827.492 grad(E)=0.564 E(BOND)=152.720 E(ANGL)=79.396 | | E(DIHE)=112.897 E(IMPR)=27.441 E(VDW )=168.347 E(ELEC)=561.626 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=12.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1078834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4617.960 E(kin)=13947.549 temperature=499.696 | | Etotal =-18565.509 grad(E)=34.827 E(BOND)=4334.760 E(ANGL)=3557.997 | | E(DIHE)=2569.060 E(IMPR)=348.961 E(VDW )=1107.038 E(ELEC)=-30584.448 | | E(HARM)=0.000 E(CDIH)=26.892 E(NCS )=0.000 E(NOE )=74.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4634.581 E(kin)=13964.051 temperature=500.287 | | Etotal =-18598.631 grad(E)=34.669 E(BOND)=4335.793 E(ANGL)=3549.523 | | E(DIHE)=2578.961 E(IMPR)=353.541 E(VDW )=1083.436 E(ELEC)=-30592.025 | | E(HARM)=0.000 E(CDIH)=22.136 E(NCS )=0.000 E(NOE )=70.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.166 E(kin)=50.060 temperature=1.793 | | Etotal =45.465 grad(E)=0.136 E(BOND)=69.700 E(ANGL)=41.718 | | E(DIHE)=11.909 E(IMPR)=6.431 E(VDW )=76.253 E(ELEC)=116.559 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=7.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3718.631 E(kin)=13972.868 temperature=500.603 | | Etotal =-17691.499 grad(E)=35.245 E(BOND)=4461.717 E(ANGL)=3612.416 | | E(DIHE)=2656.851 E(IMPR)=329.277 E(VDW )=1212.081 E(ELEC)=-30064.591 | | E(HARM)=0.000 E(CDIH)=25.575 E(NCS )=0.000 E(NOE )=75.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=835.925 E(kin)=82.853 temperature=2.968 | | Etotal =834.276 grad(E)=0.567 E(BOND)=152.409 E(ANGL)=79.263 | | E(DIHE)=111.282 E(IMPR)=27.349 E(VDW )=167.481 E(ELEC)=561.297 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=12.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4803.448 E(kin)=14002.831 temperature=501.676 | | Etotal =-18806.279 grad(E)=34.307 E(BOND)=4196.255 E(ANGL)=3552.523 | | E(DIHE)=2565.473 E(IMPR)=354.832 E(VDW )=1053.314 E(ELEC)=-30628.527 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=84.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4755.550 E(kin)=13978.496 temperature=500.804 | | Etotal =-18734.046 grad(E)=34.569 E(BOND)=4318.243 E(ANGL)=3561.557 | | E(DIHE)=2548.106 E(IMPR)=348.408 E(VDW )=1017.421 E(ELEC)=-30617.709 | | E(HARM)=0.000 E(CDIH)=22.985 E(NCS )=0.000 E(NOE )=66.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.279 E(kin)=63.904 temperature=2.289 | | Etotal =63.090 grad(E)=0.125 E(BOND)=71.013 E(ANGL)=25.981 | | E(DIHE)=9.785 E(IMPR)=8.453 E(VDW )=51.175 E(ELEC)=61.311 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=12.469 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-3776.238 E(kin)=13973.180 temperature=500.614 | | Etotal =-17749.418 grad(E)=35.208 E(BOND)=4453.746 E(ANGL)=3609.591 | | E(DIHE)=2650.809 E(IMPR)=330.340 E(VDW )=1201.267 E(ELEC)=-30095.320 | | E(HARM)=0.000 E(CDIH)=25.431 E(NCS )=0.000 E(NOE )=74.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=846.480 E(kin)=81.925 temperature=2.935 | | Etotal =845.339 grad(E)=0.573 E(BOND)=152.637 E(ANGL)=78.146 | | E(DIHE)=111.002 E(IMPR)=27.011 E(VDW )=169.190 E(ELEC)=560.190 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=12.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1090107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4825.424 E(kin)=13894.308 temperature=497.788 | | Etotal =-18719.733 grad(E)=34.721 E(BOND)=4324.200 E(ANGL)=3553.405 | | E(DIHE)=2533.652 E(IMPR)=357.157 E(VDW )=1073.872 E(ELEC)=-30660.078 | | E(HARM)=0.000 E(CDIH)=25.017 E(NCS )=0.000 E(NOE )=73.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4774.956 E(kin)=13958.446 temperature=500.086 | | Etotal =-18733.403 grad(E)=34.589 E(BOND)=4332.717 E(ANGL)=3574.402 | | E(DIHE)=2557.051 E(IMPR)=352.220 E(VDW )=1059.115 E(ELEC)=-30710.246 | | E(HARM)=0.000 E(CDIH)=25.926 E(NCS )=0.000 E(NOE )=75.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.947 E(kin)=70.395 temperature=2.522 | | Etotal =74.773 grad(E)=0.176 E(BOND)=75.040 E(ANGL)=40.907 | | E(DIHE)=15.092 E(IMPR)=8.399 E(VDW )=25.405 E(ELEC)=51.017 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=8.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3828.802 E(kin)=13972.405 temperature=500.586 | | Etotal =-17801.207 grad(E)=35.175 E(BOND)=4447.376 E(ANGL)=3607.739 | | E(DIHE)=2645.875 E(IMPR)=331.492 E(VDW )=1193.785 E(ELEC)=-30127.684 | | E(HARM)=0.000 E(CDIH)=25.457 E(NCS )=0.000 E(NOE )=74.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=853.587 E(kin)=81.426 temperature=2.917 | | Etotal =851.798 grad(E)=0.576 E(BOND)=151.982 E(ANGL)=77.040 | | E(DIHE)=110.105 E(IMPR)=26.810 E(VDW )=167.810 E(ELEC)=562.395 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=12.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1093259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4858.026 E(kin)=14052.057 temperature=503.440 | | Etotal =-18910.084 grad(E)=34.108 E(BOND)=4175.365 E(ANGL)=3593.827 | | E(DIHE)=2529.318 E(IMPR)=334.716 E(VDW )=1072.690 E(ELEC)=-30714.298 | | E(HARM)=0.000 E(CDIH)=26.335 E(NCS )=0.000 E(NOE )=71.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4840.536 E(kin)=13960.779 temperature=500.170 | | Etotal =-18801.315 grad(E)=34.568 E(BOND)=4317.702 E(ANGL)=3553.406 | | E(DIHE)=2555.684 E(IMPR)=341.401 E(VDW )=1043.014 E(ELEC)=-30712.685 | | E(HARM)=0.000 E(CDIH)=27.190 E(NCS )=0.000 E(NOE )=72.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.686 E(kin)=61.677 temperature=2.210 | | Etotal =65.139 grad(E)=0.288 E(BOND)=79.955 E(ANGL)=50.588 | | E(DIHE)=14.084 E(IMPR)=8.541 E(VDW )=33.193 E(ELEC)=62.040 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3879.389 E(kin)=13971.824 temperature=500.565 | | Etotal =-17851.212 grad(E)=35.145 E(BOND)=4440.892 E(ANGL)=3605.022 | | E(DIHE)=2641.365 E(IMPR)=331.987 E(VDW )=1186.247 E(ELEC)=-30156.934 | | E(HARM)=0.000 E(CDIH)=25.544 E(NCS )=0.000 E(NOE )=74.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=860.704 E(kin)=80.593 temperature=2.887 | | Etotal =858.489 grad(E)=0.580 E(BOND)=151.862 E(ANGL)=76.854 | | E(DIHE)=109.148 E(IMPR)=26.289 E(VDW )=166.994 E(ELEC)=562.958 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=11.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1097572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4717.351 E(kin)=13945.329 temperature=499.616 | | Etotal =-18662.680 grad(E)=34.821 E(BOND)=4320.887 E(ANGL)=3669.001 | | E(DIHE)=2542.736 E(IMPR)=350.121 E(VDW )=834.396 E(ELEC)=-30468.219 | | E(HARM)=0.000 E(CDIH)=23.120 E(NCS )=0.000 E(NOE )=65.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4845.222 E(kin)=13938.659 temperature=499.377 | | Etotal =-18783.881 grad(E)=34.594 E(BOND)=4330.015 E(ANGL)=3580.129 | | E(DIHE)=2550.231 E(IMPR)=344.877 E(VDW )=952.138 E(ELEC)=-30629.826 | | E(HARM)=0.000 E(CDIH)=24.798 E(NCS )=0.000 E(NOE )=63.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.052 E(kin)=76.624 temperature=2.745 | | Etotal =118.918 grad(E)=0.243 E(BOND)=69.008 E(ANGL)=58.106 | | E(DIHE)=12.435 E(IMPR)=9.857 E(VDW )=52.262 E(ELEC)=78.355 | | E(HARM)=0.000 E(CDIH)=5.822 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3925.381 E(kin)=13970.244 temperature=500.509 | | Etotal =-17895.625 grad(E)=35.119 E(BOND)=4435.612 E(ANGL)=3603.837 | | E(DIHE)=2637.025 E(IMPR)=332.601 E(VDW )=1175.099 E(ELEC)=-30179.453 | | E(HARM)=0.000 E(CDIH)=25.508 E(NCS )=0.000 E(NOE )=74.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=864.977 E(kin)=80.718 temperature=2.892 | | Etotal =861.413 grad(E)=0.581 E(BOND)=150.825 E(ANGL)=76.251 | | E(DIHE)=108.306 E(IMPR)=25.892 E(VDW )=170.806 E(ELEC)=558.806 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=11.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1100032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4700.277 E(kin)=13996.818 temperature=501.461 | | Etotal =-18697.095 grad(E)=34.633 E(BOND)=4243.689 E(ANGL)=3502.866 | | E(DIHE)=2539.814 E(IMPR)=338.534 E(VDW )=973.483 E(ELEC)=-30392.598 | | E(HARM)=0.000 E(CDIH)=23.673 E(NCS )=0.000 E(NOE )=73.442 | | 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)=-4745.635 E(kin)=13954.521 temperature=499.946 | | Etotal =-18700.156 grad(E)=34.634 E(BOND)=4336.928 E(ANGL)=3564.887 | | E(DIHE)=2545.988 E(IMPR)=351.844 E(VDW )=906.219 E(ELEC)=-30494.678 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=67.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.758 E(kin)=48.092 temperature=1.723 | | Etotal =55.517 grad(E)=0.182 E(BOND)=68.913 E(ANGL)=47.469 | | E(DIHE)=12.180 E(IMPR)=14.002 E(VDW )=35.570 E(ELEC)=91.657 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=3.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3962.665 E(kin)=13969.530 temperature=500.483 | | Etotal =-17932.195 grad(E)=35.097 E(BOND)=4431.127 E(ANGL)=3602.066 | | E(DIHE)=2632.887 E(IMPR)=333.476 E(VDW )=1162.877 E(ELEC)=-30193.781 | | E(HARM)=0.000 E(CDIH)=25.327 E(NCS )=0.000 E(NOE )=73.827 | | 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 1100 steps ----------------------- | E(kin)+E(total)=862.209 E(kin)=79.593 temperature=2.852 | | Etotal =858.212 grad(E)=0.578 E(BOND)=149.508 E(ANGL)=75.619 | | E(DIHE)=107.533 E(IMPR)=25.785 E(VDW )=176.190 E(ELEC)=550.240 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=11.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1102417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4700.746 E(kin)=13984.041 temperature=501.003 | | Etotal =-18684.787 grad(E)=34.871 E(BOND)=4331.768 E(ANGL)=3601.686 | | E(DIHE)=2536.247 E(IMPR)=361.630 E(VDW )=1033.403 E(ELEC)=-30627.206 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=61.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4719.567 E(kin)=13958.591 temperature=500.091 | | Etotal =-18678.158 grad(E)=34.658 E(BOND)=4332.887 E(ANGL)=3560.098 | | E(DIHE)=2537.196 E(IMPR)=352.946 E(VDW )=1005.935 E(ELEC)=-30554.876 | | E(HARM)=0.000 E(CDIH)=20.939 E(NCS )=0.000 E(NOE )=66.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.034 E(kin)=60.374 temperature=2.163 | | Etotal =62.644 grad(E)=0.212 E(BOND)=73.481 E(ANGL)=41.916 | | E(DIHE)=9.691 E(IMPR)=9.752 E(VDW )=37.946 E(ELEC)=68.931 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3995.574 E(kin)=13969.054 temperature=500.466 | | Etotal =-17964.628 grad(E)=35.078 E(BOND)=4426.855 E(ANGL)=3600.242 | | E(DIHE)=2628.727 E(IMPR)=334.322 E(VDW )=1156.053 E(ELEC)=-30209.481 | | E(HARM)=0.000 E(CDIH)=25.136 E(NCS )=0.000 E(NOE )=73.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=857.282 E(kin)=78.887 temperature=2.826 | | Etotal =853.122 grad(E)=0.574 E(BOND)=148.381 E(ANGL)=74.961 | | E(DIHE)=106.983 E(IMPR)=25.610 E(VDW )=175.443 E(ELEC)=543.350 | | E(HARM)=0.000 E(CDIH)=6.491 E(NCS )=0.000 E(NOE )=11.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1105811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4826.651 E(kin)=13978.133 temperature=500.791 | | Etotal =-18804.784 grad(E)=34.566 E(BOND)=4361.124 E(ANGL)=3563.314 | | E(DIHE)=2510.106 E(IMPR)=347.213 E(VDW )=879.584 E(ELEC)=-30566.313 | | E(HARM)=0.000 E(CDIH)=27.870 E(NCS )=0.000 E(NOE )=72.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4716.170 E(kin)=13969.276 temperature=500.474 | | Etotal =-18685.445 grad(E)=34.680 E(BOND)=4341.111 E(ANGL)=3557.376 | | E(DIHE)=2529.065 E(IMPR)=358.673 E(VDW )=959.382 E(ELEC)=-30521.521 | | E(HARM)=0.000 E(CDIH)=23.733 E(NCS )=0.000 E(NOE )=66.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.387 E(kin)=65.122 temperature=2.333 | | Etotal =82.755 grad(E)=0.199 E(BOND)=84.107 E(ANGL)=42.554 | | E(DIHE)=15.289 E(IMPR)=9.345 E(VDW )=58.681 E(ELEC)=73.732 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=4.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4025.599 E(kin)=13969.063 temperature=500.467 | | Etotal =-17994.662 grad(E)=35.061 E(BOND)=4423.283 E(ANGL)=3598.455 | | E(DIHE)=2624.574 E(IMPR)=335.337 E(VDW )=1147.859 E(ELEC)=-30222.483 | | E(HARM)=0.000 E(CDIH)=25.077 E(NCS )=0.000 E(NOE )=73.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=851.538 E(kin)=78.362 temperature=2.807 | | Etotal =847.658 grad(E)=0.569 E(BOND)=147.268 E(ANGL)=74.390 | | E(DIHE)=106.653 E(IMPR)=25.610 E(VDW )=176.595 E(ELEC)=535.763 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=11.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1109205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4729.716 E(kin)=13960.718 temperature=500.168 | | Etotal =-18690.434 grad(E)=34.598 E(BOND)=4354.361 E(ANGL)=3555.665 | | E(DIHE)=2542.687 E(IMPR)=329.012 E(VDW )=944.333 E(ELEC)=-30506.817 | | E(HARM)=0.000 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=74.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4775.311 E(kin)=13944.458 temperature=499.585 | | Etotal =-18719.768 grad(E)=34.630 E(BOND)=4329.219 E(ANGL)=3541.636 | | E(DIHE)=2523.413 E(IMPR)=331.684 E(VDW )=961.753 E(ELEC)=-30499.746 | | E(HARM)=0.000 E(CDIH)=23.869 E(NCS )=0.000 E(NOE )=68.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.077 E(kin)=57.292 temperature=2.053 | | Etotal =67.120 grad(E)=0.166 E(BOND)=68.172 E(ANGL)=42.361 | | E(DIHE)=8.531 E(IMPR)=13.131 E(VDW )=54.175 E(ELEC)=49.859 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=15.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-4055.587 E(kin)=13968.079 temperature=500.431 | | Etotal =-18023.666 grad(E)=35.044 E(BOND)=4419.520 E(ANGL)=3596.183 | | E(DIHE)=2620.528 E(IMPR)=335.191 E(VDW )=1140.414 E(ELEC)=-30233.573 | | E(HARM)=0.000 E(CDIH)=25.029 E(NCS )=0.000 E(NOE )=73.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=847.213 E(kin)=77.778 temperature=2.787 | | Etotal =842.706 grad(E)=0.565 E(BOND)=146.103 E(ANGL)=74.218 | | E(DIHE)=106.375 E(IMPR)=25.240 E(VDW )=177.160 E(ELEC)=527.837 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=11.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1112042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4919.001 E(kin)=13994.668 temperature=501.384 | | Etotal =-18913.668 grad(E)=34.613 E(BOND)=4423.006 E(ANGL)=3510.213 | | E(DIHE)=2548.537 E(IMPR)=342.705 E(VDW )=958.049 E(ELEC)=-30777.312 | | E(HARM)=0.000 E(CDIH)=21.395 E(NCS )=0.000 E(NOE )=59.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4819.248 E(kin)=13979.856 temperature=500.853 | | Etotal =-18799.104 grad(E)=34.635 E(BOND)=4338.354 E(ANGL)=3537.122 | | E(DIHE)=2548.250 E(IMPR)=347.946 E(VDW )=1043.025 E(ELEC)=-30696.237 | | E(HARM)=0.000 E(CDIH)=23.036 E(NCS )=0.000 E(NOE )=59.400 | | 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)=67.503 E(kin)=64.125 temperature=2.297 | | Etotal =92.612 grad(E)=0.230 E(BOND)=72.516 E(ANGL)=43.603 | | E(DIHE)=8.511 E(IMPR)=7.352 E(VDW )=73.185 E(ELEC)=123.071 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=10.019 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-4084.959 E(kin)=13968.532 temperature=500.447 | | Etotal =-18053.491 grad(E)=35.028 E(BOND)=4416.398 E(ANGL)=3593.911 | | E(DIHE)=2617.748 E(IMPR)=335.681 E(VDW )=1136.669 E(ELEC)=-30251.368 | | E(HARM)=0.000 E(CDIH)=24.952 E(NCS )=0.000 E(NOE )=72.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=843.745 E(kin)=77.331 temperature=2.771 | | Etotal =839.885 grad(E)=0.561 E(BOND)=144.813 E(ANGL)=74.152 | | E(DIHE)=105.245 E(IMPR)=24.913 E(VDW )=175.315 E(ELEC)=525.733 | | E(HARM)=0.000 E(CDIH)=6.390 E(NCS )=0.000 E(NOE )=11.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4902.182 E(kin)=13870.102 temperature=496.921 | | Etotal =-18772.284 grad(E)=34.915 E(BOND)=4361.467 E(ANGL)=3587.193 | | E(DIHE)=2513.798 E(IMPR)=358.653 E(VDW )=658.874 E(ELEC)=-30350.017 | | E(HARM)=0.000 E(CDIH)=30.512 E(NCS )=0.000 E(NOE )=67.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4928.649 E(kin)=13952.737 temperature=499.882 | | Etotal =-18881.386 grad(E)=34.545 E(BOND)=4300.118 E(ANGL)=3555.315 | | E(DIHE)=2522.306 E(IMPR)=355.639 E(VDW )=734.187 E(ELEC)=-30435.987 | | E(HARM)=0.000 E(CDIH)=23.415 E(NCS )=0.000 E(NOE )=63.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.061 E(kin)=47.570 temperature=1.704 | | Etotal =52.592 grad(E)=0.248 E(BOND)=63.125 E(ANGL)=49.705 | | E(DIHE)=11.557 E(IMPR)=9.548 E(VDW )=76.040 E(ELEC)=104.756 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=5.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4116.207 E(kin)=13967.947 temperature=500.427 | | Etotal =-18084.154 grad(E)=35.010 E(BOND)=4412.092 E(ANGL)=3592.482 | | E(DIHE)=2614.213 E(IMPR)=336.420 E(VDW )=1121.762 E(ELEC)=-30258.206 | | E(HARM)=0.000 E(CDIH)=24.895 E(NCS )=0.000 E(NOE )=72.188 | | 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 1350 steps ----------------------- | E(kin)+E(total)=843.166 E(kin)=76.494 temperature=2.741 | | Etotal =838.945 grad(E)=0.560 E(BOND)=144.305 E(ANGL)=73.753 | | E(DIHE)=104.862 E(IMPR)=24.804 E(VDW )=188.649 E(ELEC)=517.475 | | E(HARM)=0.000 E(CDIH)=6.405 E(NCS )=0.000 E(NOE )=11.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1118169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4714.627 E(kin)=13841.465 temperature=495.895 | | Etotal =-18556.091 grad(E)=35.092 E(BOND)=4438.634 E(ANGL)=3578.725 | | E(DIHE)=2545.350 E(IMPR)=349.533 E(VDW )=886.262 E(ELEC)=-30426.765 | | E(HARM)=0.000 E(CDIH)=9.886 E(NCS )=0.000 E(NOE )=62.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4733.622 E(kin)=13933.376 temperature=499.188 | | Etotal =-18666.998 grad(E)=34.635 E(BOND)=4316.635 E(ANGL)=3566.794 | | E(DIHE)=2522.393 E(IMPR)=352.597 E(VDW )=825.283 E(ELEC)=-30334.907 | | E(HARM)=0.000 E(CDIH)=21.973 E(NCS )=0.000 E(NOE )=62.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.045 E(kin)=69.335 temperature=2.484 | | Etotal =81.531 grad(E)=0.249 E(BOND)=72.156 E(ANGL)=61.582 | | E(DIHE)=9.839 E(IMPR)=3.200 E(VDW )=65.827 E(ELEC)=55.261 | | E(HARM)=0.000 E(CDIH)=4.927 E(NCS )=0.000 E(NOE )=7.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4138.257 E(kin)=13966.712 temperature=500.382 | | Etotal =-18104.970 grad(E)=34.997 E(BOND)=4408.683 E(ANGL)=3591.564 | | E(DIHE)=2610.934 E(IMPR)=336.998 E(VDW )=1111.173 E(ELEC)=-30260.945 | | E(HARM)=0.000 E(CDIH)=24.791 E(NCS )=0.000 E(NOE )=71.832 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=835.987 E(kin)=76.519 temperature=2.741 | | Etotal =831.040 grad(E)=0.556 E(BOND)=143.457 E(ANGL)=73.508 | | E(DIHE)=104.390 E(IMPR)=24.549 E(VDW )=193.648 E(ELEC)=508.457 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=11.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4849.723 E(kin)=13910.794 temperature=498.379 | | Etotal =-18760.517 grad(E)=34.660 E(BOND)=4371.585 E(ANGL)=3596.322 | | E(DIHE)=2508.299 E(IMPR)=341.350 E(VDW )=786.543 E(ELEC)=-30477.999 | | E(HARM)=0.000 E(CDIH)=33.700 E(NCS )=0.000 E(NOE )=79.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4779.347 E(kin)=13972.707 temperature=500.597 | | Etotal =-18752.054 grad(E)=34.583 E(BOND)=4300.373 E(ANGL)=3598.949 | | E(DIHE)=2519.754 E(IMPR)=347.116 E(VDW )=826.513 E(ELEC)=-30430.555 | | E(HARM)=0.000 E(CDIH)=22.172 E(NCS )=0.000 E(NOE )=63.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.525 E(kin)=61.788 temperature=2.214 | | Etotal =75.591 grad(E)=0.287 E(BOND)=79.227 E(ANGL)=58.043 | | E(DIHE)=8.736 E(IMPR)=11.305 E(VDW )=39.854 E(ELEC)=72.137 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=10.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4160.364 E(kin)=13966.919 temperature=500.390 | | Etotal =-18127.283 grad(E)=34.983 E(BOND)=4404.948 E(ANGL)=3591.819 | | E(DIHE)=2607.790 E(IMPR)=337.347 E(VDW )=1101.358 E(ELEC)=-30266.794 | | E(HARM)=0.000 E(CDIH)=24.701 E(NCS )=0.000 E(NOE )=71.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=829.773 E(kin)=76.066 temperature=2.725 | | Etotal =825.198 grad(E)=0.554 E(BOND)=143.099 E(ANGL)=73.042 | | E(DIHE)=103.927 E(IMPR)=24.283 E(VDW )=197.380 E(ELEC)=500.750 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=11.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1121540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4947.850 E(kin)=13874.403 temperature=497.075 | | Etotal =-18822.253 grad(E)=34.550 E(BOND)=4399.001 E(ANGL)=3562.259 | | E(DIHE)=2551.240 E(IMPR)=340.661 E(VDW )=972.611 E(ELEC)=-30724.412 | | E(HARM)=0.000 E(CDIH)=21.129 E(NCS )=0.000 E(NOE )=55.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4888.693 E(kin)=13965.948 temperature=500.355 | | Etotal =-18854.641 grad(E)=34.525 E(BOND)=4297.982 E(ANGL)=3588.002 | | E(DIHE)=2546.384 E(IMPR)=341.038 E(VDW )=920.218 E(ELEC)=-30637.759 | | E(HARM)=0.000 E(CDIH)=23.537 E(NCS )=0.000 E(NOE )=65.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.657 E(kin)=45.343 temperature=1.625 | | Etotal =66.182 grad(E)=0.157 E(BOND)=83.924 E(ANGL)=45.001 | | E(DIHE)=17.391 E(IMPR)=6.606 E(VDW )=51.359 E(ELEC)=124.894 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=12.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-4184.641 E(kin)=13966.887 temperature=500.389 | | Etotal =-18151.528 grad(E)=34.967 E(BOND)=4401.382 E(ANGL)=3591.692 | | E(DIHE)=2605.743 E(IMPR)=337.470 E(VDW )=1095.320 E(ELEC)=-30279.159 | | E(HARM)=0.000 E(CDIH)=24.662 E(NCS )=0.000 E(NOE )=71.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=826.289 E(kin)=75.245 temperature=2.696 | | Etotal =821.855 grad(E)=0.552 E(BOND)=142.822 E(ANGL)=72.286 | | E(DIHE)=102.822 E(IMPR)=23.915 E(VDW )=196.991 E(ELEC)=497.340 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=11.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4934.137 E(kin)=13935.233 temperature=499.254 | | Etotal =-18869.371 grad(E)=34.549 E(BOND)=4371.693 E(ANGL)=3574.641 | | E(DIHE)=2505.142 E(IMPR)=348.330 E(VDW )=1005.550 E(ELEC)=-30760.613 | | E(HARM)=0.000 E(CDIH)=23.200 E(NCS )=0.000 E(NOE )=62.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4937.664 E(kin)=13957.207 temperature=500.042 | | Etotal =-18894.870 grad(E)=34.518 E(BOND)=4295.189 E(ANGL)=3571.884 | | E(DIHE)=2527.986 E(IMPR)=347.765 E(VDW )=999.578 E(ELEC)=-30720.317 | | E(HARM)=0.000 E(CDIH)=22.038 E(NCS )=0.000 E(NOE )=61.007 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.674 E(kin)=47.242 temperature=1.693 | | Etotal =52.893 grad(E)=0.165 E(BOND)=73.817 E(ANGL)=39.847 | | E(DIHE)=16.202 E(IMPR)=12.680 E(VDW )=48.460 E(ELEC)=97.388 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=12.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4208.932 E(kin)=13966.575 temperature=500.377 | | Etotal =-18175.507 grad(E)=34.953 E(BOND)=4397.957 E(ANGL)=3591.053 | | E(DIHE)=2603.234 E(IMPR)=337.802 E(VDW )=1092.231 E(ELEC)=-30293.390 | | E(HARM)=0.000 E(CDIH)=24.577 E(NCS )=0.000 E(NOE )=71.029 | | 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 1550 steps ----------------------- | E(kin)+E(total)=823.685 E(kin)=74.526 temperature=2.670 | | Etotal =819.144 grad(E)=0.550 E(BOND)=142.366 E(ANGL)=71.555 | | E(DIHE)=102.120 E(IMPR)=23.706 E(VDW )=194.719 E(ELEC)=495.731 | | E(HARM)=0.000 E(CDIH)=6.303 E(NCS )=0.000 E(NOE )=12.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4935.639 E(kin)=14015.506 temperature=502.130 | | Etotal =-18951.144 grad(E)=34.371 E(BOND)=4277.257 E(ANGL)=3600.119 | | E(DIHE)=2572.894 E(IMPR)=328.534 E(VDW )=879.901 E(ELEC)=-30693.599 | | E(HARM)=0.000 E(CDIH)=24.284 E(NCS )=0.000 E(NOE )=59.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4946.769 E(kin)=13956.159 temperature=500.004 | | Etotal =-18902.928 grad(E)=34.559 E(BOND)=4293.471 E(ANGL)=3548.381 | | E(DIHE)=2531.351 E(IMPR)=343.171 E(VDW )=910.294 E(ELEC)=-30609.890 | | E(HARM)=0.000 E(CDIH)=21.721 E(NCS )=0.000 E(NOE )=58.574 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.045 E(kin)=63.416 temperature=2.272 | | Etotal =70.886 grad(E)=0.210 E(BOND)=81.425 E(ANGL)=37.396 | | E(DIHE)=21.051 E(IMPR)=8.931 E(VDW )=30.410 E(ELEC)=60.510 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=4.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4231.990 E(kin)=13966.249 temperature=500.366 | | Etotal =-18198.239 grad(E)=34.940 E(BOND)=4394.692 E(ANGL)=3589.719 | | E(DIHE)=2600.988 E(IMPR)=337.970 E(VDW )=1086.546 E(ELEC)=-30303.281 | | E(HARM)=0.000 E(CDIH)=24.488 E(NCS )=0.000 E(NOE )=70.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=820.841 E(kin)=74.226 temperature=2.659 | | Etotal =816.213 grad(E)=0.546 E(BOND)=142.029 E(ANGL)=71.126 | | E(DIHE)=101.356 E(IMPR)=23.404 E(VDW )=194.324 E(ELEC)=491.138 | | E(HARM)=0.000 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=12.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1122791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4965.765 E(kin)=13870.945 temperature=496.951 | | Etotal =-18836.709 grad(E)=34.620 E(BOND)=4310.871 E(ANGL)=3556.171 | | E(DIHE)=2559.599 E(IMPR)=356.220 E(VDW )=846.090 E(ELEC)=-30553.296 | | E(HARM)=0.000 E(CDIH)=17.307 E(NCS )=0.000 E(NOE )=70.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4979.468 E(kin)=13958.285 temperature=500.080 | | Etotal =-18937.753 grad(E)=34.541 E(BOND)=4296.196 E(ANGL)=3530.171 | | E(DIHE)=2552.966 E(IMPR)=341.072 E(VDW )=902.422 E(ELEC)=-30651.583 | | E(HARM)=0.000 E(CDIH)=21.460 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.825 E(kin)=52.234 temperature=1.871 | | Etotal =49.286 grad(E)=0.118 E(BOND)=71.788 E(ANGL)=32.807 | | E(DIHE)=8.504 E(IMPR)=6.024 E(VDW )=38.587 E(ELEC)=62.222 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=6.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4254.641 E(kin)=13966.008 temperature=500.357 | | Etotal =-18220.648 grad(E)=34.928 E(BOND)=4391.707 E(ANGL)=3587.915 | | E(DIHE)=2599.533 E(IMPR)=338.064 E(VDW )=1080.966 E(ELEC)=-30313.835 | | E(HARM)=0.000 E(CDIH)=24.396 E(NCS )=0.000 E(NOE )=70.606 | | 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 1650 steps ----------------------- | E(kin)+E(total)=818.408 E(kin)=73.669 temperature=2.639 | | Etotal =813.732 grad(E)=0.543 E(BOND)=141.430 E(ANGL)=71.010 | | E(DIHE)=100.158 E(IMPR)=23.077 E(VDW )=194.059 E(ELEC)=487.431 | | E(HARM)=0.000 E(CDIH)=6.275 E(NCS )=0.000 E(NOE )=12.031 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1121495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4719.275 E(kin)=14021.039 temperature=502.329 | | Etotal =-18740.314 grad(E)=34.558 E(BOND)=4219.444 E(ANGL)=3547.521 | | E(DIHE)=2561.679 E(IMPR)=352.664 E(VDW )=1016.464 E(ELEC)=-30526.433 | | E(HARM)=0.000 E(CDIH)=27.290 E(NCS )=0.000 E(NOE )=61.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4825.361 E(kin)=13928.134 temperature=499.000 | | Etotal =-18753.495 grad(E)=34.664 E(BOND)=4304.641 E(ANGL)=3571.874 | | E(DIHE)=2561.548 E(IMPR)=363.875 E(VDW )=971.697 E(ELEC)=-30611.801 | | E(HARM)=0.000 E(CDIH)=23.275 E(NCS )=0.000 E(NOE )=61.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.663 E(kin)=56.953 temperature=2.040 | | Etotal =72.725 grad(E)=0.127 E(BOND)=84.163 E(ANGL)=40.931 | | E(DIHE)=7.738 E(IMPR)=7.661 E(VDW )=66.865 E(ELEC)=75.279 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=4.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4271.426 E(kin)=13964.894 temperature=500.317 | | Etotal =-18236.320 grad(E)=34.921 E(BOND)=4389.146 E(ANGL)=3587.443 | | E(DIHE)=2598.416 E(IMPR)=338.823 E(VDW )=1077.752 E(ELEC)=-30322.599 | | E(HARM)=0.000 E(CDIH)=24.363 E(NCS )=0.000 E(NOE )=70.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=812.093 E(kin)=73.511 temperature=2.634 | | Etotal =806.812 grad(E)=0.537 E(BOND)=140.850 E(ANGL)=70.362 | | E(DIHE)=98.891 E(IMPR)=23.187 E(VDW )=192.415 E(ELEC)=483.014 | | E(HARM)=0.000 E(CDIH)=6.245 E(NCS )=0.000 E(NOE )=11.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4776.990 E(kin)=13914.164 temperature=498.500 | | Etotal =-18691.154 grad(E)=34.735 E(BOND)=4245.341 E(ANGL)=3599.814 | | E(DIHE)=2546.043 E(IMPR)=343.516 E(VDW )=719.394 E(ELEC)=-30243.563 | | E(HARM)=0.000 E(CDIH)=31.352 E(NCS )=0.000 E(NOE )=66.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4767.879 E(kin)=13962.030 temperature=500.215 | | Etotal =-18729.909 grad(E)=34.686 E(BOND)=4312.046 E(ANGL)=3589.647 | | E(DIHE)=2563.091 E(IMPR)=348.163 E(VDW )=837.620 E(ELEC)=-30464.084 | | E(HARM)=0.000 E(CDIH)=21.247 E(NCS )=0.000 E(NOE )=62.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.226 E(kin)=62.102 temperature=2.225 | | Etotal =64.273 grad(E)=0.108 E(BOND)=66.259 E(ANGL)=58.963 | | E(DIHE)=8.978 E(IMPR)=14.323 E(VDW )=95.222 E(ELEC)=91.303 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=4.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4285.611 E(kin)=13964.812 temperature=500.314 | | Etotal =-18250.423 grad(E)=34.914 E(BOND)=4386.943 E(ANGL)=3587.506 | | E(DIHE)=2597.406 E(IMPR)=339.090 E(VDW )=1070.891 E(ELEC)=-30326.642 | | E(HARM)=0.000 E(CDIH)=24.274 E(NCS )=0.000 E(NOE )=70.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=804.694 E(kin)=73.211 temperature=2.623 | | Etotal =799.517 grad(E)=0.531 E(BOND)=139.865 E(ANGL)=70.063 | | E(DIHE)=97.658 E(IMPR)=23.034 E(VDW )=194.487 E(ELEC)=476.897 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=11.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1120347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4741.049 E(kin)=14003.443 temperature=501.698 | | Etotal =-18744.492 grad(E)=34.846 E(BOND)=4221.400 E(ANGL)=3523.216 | | E(DIHE)=2534.708 E(IMPR)=336.495 E(VDW )=861.227 E(ELEC)=-30315.827 | | E(HARM)=0.000 E(CDIH)=23.967 E(NCS )=0.000 E(NOE )=70.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4732.530 E(kin)=13954.181 temperature=499.933 | | Etotal =-18686.711 grad(E)=34.723 E(BOND)=4313.757 E(ANGL)=3551.736 | | E(DIHE)=2537.195 E(IMPR)=335.510 E(VDW )=782.406 E(ELEC)=-30294.754 | | E(HARM)=0.000 E(CDIH)=24.560 E(NCS )=0.000 E(NOE )=62.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.607 E(kin)=52.127 temperature=1.868 | | Etotal =56.361 grad(E)=0.163 E(BOND)=75.911 E(ANGL)=43.899 | | E(DIHE)=13.852 E(IMPR)=6.335 E(VDW )=59.687 E(ELEC)=82.442 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4298.025 E(kin)=13964.517 temperature=500.304 | | Etotal =-18262.542 grad(E)=34.909 E(BOND)=4384.910 E(ANGL)=3586.512 | | E(DIHE)=2595.734 E(IMPR)=338.990 E(VDW )=1062.878 E(ELEC)=-30325.756 | | E(HARM)=0.000 E(CDIH)=24.282 E(NCS )=0.000 E(NOE )=69.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=796.846 E(kin)=72.729 temperature=2.606 | | Etotal =791.643 grad(E)=0.525 E(BOND)=139.010 E(ANGL)=69.717 | | E(DIHE)=96.826 E(IMPR)=22.744 E(VDW )=197.790 E(ELEC)=470.456 | | E(HARM)=0.000 E(CDIH)=6.198 E(NCS )=0.000 E(NOE )=11.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1119417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4720.539 E(kin)=13899.270 temperature=497.966 | | Etotal =-18619.809 grad(E)=34.881 E(BOND)=4282.855 E(ANGL)=3538.113 | | E(DIHE)=2512.551 E(IMPR)=357.370 E(VDW )=708.162 E(ELEC)=-30113.875 | | E(HARM)=0.000 E(CDIH)=20.666 E(NCS )=0.000 E(NOE )=74.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4777.166 E(kin)=13951.539 temperature=499.839 | | Etotal =-18728.705 grad(E)=34.720 E(BOND)=4310.519 E(ANGL)=3550.673 | | E(DIHE)=2524.507 E(IMPR)=345.169 E(VDW )=769.133 E(ELEC)=-30319.192 | | E(HARM)=0.000 E(CDIH)=21.535 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.207 E(kin)=50.267 temperature=1.801 | | Etotal =57.577 grad(E)=0.166 E(BOND)=88.337 E(ANGL)=56.217 | | E(DIHE)=12.407 E(IMPR)=10.268 E(VDW )=71.953 E(ELEC)=126.056 | | E(HARM)=0.000 E(CDIH)=5.973 E(NCS )=0.000 E(NOE )=4.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4310.975 E(kin)=13964.166 temperature=500.291 | | Etotal =-18275.141 grad(E)=34.903 E(BOND)=4382.900 E(ANGL)=3585.544 | | E(DIHE)=2593.809 E(IMPR)=339.157 E(VDW )=1054.939 E(ELEC)=-30325.578 | | E(HARM)=0.000 E(CDIH)=24.208 E(NCS )=0.000 E(NOE )=69.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=789.845 E(kin)=72.244 temperature=2.588 | | Etotal =784.580 grad(E)=0.520 E(BOND)=138.412 E(ANGL)=69.630 | | E(DIHE)=96.226 E(IMPR)=22.520 E(VDW )=201.178 E(ELEC)=464.519 | | E(HARM)=0.000 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=11.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1116582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114602 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4765.480 E(kin)=13931.105 temperature=499.107 | | Etotal =-18696.585 grad(E)=34.813 E(BOND)=4259.314 E(ANGL)=3584.785 | | E(DIHE)=2542.034 E(IMPR)=338.642 E(VDW )=859.206 E(ELEC)=-30361.529 | | E(HARM)=0.000 E(CDIH)=22.021 E(NCS )=0.000 E(NOE )=58.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4710.530 E(kin)=13962.778 temperature=500.241 | | Etotal =-18673.308 grad(E)=34.685 E(BOND)=4304.943 E(ANGL)=3581.331 | | E(DIHE)=2512.348 E(IMPR)=339.194 E(VDW )=802.197 E(ELEC)=-30307.473 | | E(HARM)=0.000 E(CDIH)=22.827 E(NCS )=0.000 E(NOE )=71.324 | | 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)=31.081 E(kin)=50.780 temperature=1.819 | | Etotal =59.764 grad(E)=0.156 E(BOND)=77.186 E(ANGL)=48.882 | | E(DIHE)=14.202 E(IMPR)=9.870 E(VDW )=41.788 E(ELEC)=77.644 | | E(HARM)=0.000 E(CDIH)=4.665 E(NCS )=0.000 E(NOE )=7.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4321.490 E(kin)=13964.129 temperature=500.290 | | Etotal =-18285.619 grad(E)=34.898 E(BOND)=4380.848 E(ANGL)=3585.433 | | E(DIHE)=2591.665 E(IMPR)=339.158 E(VDW )=1048.288 E(ELEC)=-30325.102 | | E(HARM)=0.000 E(CDIH)=24.172 E(NCS )=0.000 E(NOE )=69.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=782.020 E(kin)=71.762 temperature=2.571 | | Etotal =776.867 grad(E)=0.515 E(BOND)=137.718 E(ANGL)=69.167 | | E(DIHE)=95.871 E(IMPR)=22.279 E(VDW )=202.707 E(ELEC)=458.548 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=11.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1113994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4552.588 E(kin)=13881.594 temperature=497.333 | | Etotal =-18434.182 grad(E)=34.729 E(BOND)=4204.906 E(ANGL)=3655.696 | | E(DIHE)=2529.595 E(IMPR)=339.182 E(VDW )=914.818 E(ELEC)=-30154.984 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=58.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4689.036 E(kin)=13927.706 temperature=498.985 | | Etotal =-18616.742 grad(E)=34.672 E(BOND)=4318.461 E(ANGL)=3585.124 | | E(DIHE)=2513.283 E(IMPR)=341.435 E(VDW )=815.475 E(ELEC)=-30278.485 | | E(HARM)=0.000 E(CDIH)=19.383 E(NCS )=0.000 E(NOE )=68.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.635 E(kin)=47.744 temperature=1.711 | | Etotal =82.494 grad(E)=0.204 E(BOND)=74.499 E(ANGL)=41.728 | | E(DIHE)=12.123 E(IMPR)=9.172 E(VDW )=54.798 E(ELEC)=96.006 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=7.010 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4330.914 E(kin)=13963.195 temperature=500.256 | | Etotal =-18294.109 grad(E)=34.892 E(BOND)=4379.249 E(ANGL)=3585.425 | | E(DIHE)=2589.655 E(IMPR)=339.217 E(VDW )=1042.318 E(ELEC)=-30323.907 | | E(HARM)=0.000 E(CDIH)=24.049 E(NCS )=0.000 E(NOE )=69.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=774.157 E(kin)=71.480 temperature=2.561 | | Etotal =768.740 grad(E)=0.510 E(BOND)=136.819 E(ANGL)=68.601 | | E(DIHE)=95.461 E(IMPR)=22.044 E(VDW )=203.637 E(ELEC)=452.952 | | E(HARM)=0.000 E(CDIH)=6.183 E(NCS )=0.000 E(NOE )=11.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1112247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4641.206 E(kin)=13966.593 temperature=500.378 | | Etotal =-18607.798 grad(E)=34.718 E(BOND)=4282.378 E(ANGL)=3568.259 | | E(DIHE)=2546.428 E(IMPR)=360.454 E(VDW )=824.594 E(ELEC)=-30274.853 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=69.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4574.994 E(kin)=13969.424 temperature=500.479 | | Etotal =-18544.418 grad(E)=34.747 E(BOND)=4327.932 E(ANGL)=3610.242 | | E(DIHE)=2520.695 E(IMPR)=350.609 E(VDW )=824.367 E(ELEC)=-30266.055 | | E(HARM)=0.000 E(CDIH)=23.775 E(NCS )=0.000 E(NOE )=64.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.780 E(kin)=73.126 temperature=2.620 | | Etotal =101.367 grad(E)=0.287 E(BOND)=87.167 E(ANGL)=45.311 | | E(DIHE)=11.155 E(IMPR)=9.606 E(VDW )=41.862 E(ELEC)=68.379 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=7.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4337.016 E(kin)=13963.351 temperature=500.262 | | Etotal =-18300.367 grad(E)=34.888 E(BOND)=4377.966 E(ANGL)=3586.045 | | E(DIHE)=2587.931 E(IMPR)=339.502 E(VDW )=1036.869 E(ELEC)=-30322.460 | | E(HARM)=0.000 E(CDIH)=24.042 E(NCS )=0.000 E(NOE )=69.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=765.450 E(kin)=71.528 temperature=2.563 | | Etotal =760.244 grad(E)=0.507 E(BOND)=136.035 E(ANGL)=68.226 | | E(DIHE)=94.889 E(IMPR)=21.892 E(VDW )=204.041 E(ELEC)=447.476 | | E(HARM)=0.000 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=11.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9364 SELRPN: 0 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.05287 -0.03071 -0.01505 ang. mom. [amu A/ps] : 295610.38170 180020.34046 -93504.44151 kin. ener. [Kcal/mol] : 2.21811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 22236 exclusions, 7197 interactions(1-4) and 15039 GB exclusions NBONDS: found 1109591 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)=-2585.514 E(kin)=14157.979 temperature=507.235 | | Etotal =-16743.493 grad(E)=34.328 E(BOND)=4213.827 E(ANGL)=3659.314 | | E(DIHE)=4244.047 E(IMPR)=504.636 E(VDW )=824.594 E(ELEC)=-30274.853 | | E(HARM)=0.000 E(CDIH)=15.739 E(NCS )=0.000 E(NOE )=69.202 | | 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 1109599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3022.038 E(kin)=14071.722 temperature=504.144 | | Etotal =-17093.759 grad(E)=34.822 E(BOND)=4343.256 E(ANGL)=3617.573 | | E(DIHE)=3999.336 E(IMPR)=407.981 E(VDW )=774.867 E(ELEC)=-30321.635 | | E(HARM)=0.000 E(CDIH)=26.313 E(NCS )=0.000 E(NOE )=58.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2806.514 E(kin)=14011.251 temperature=501.978 | | Etotal =-16817.765 grad(E)=35.435 E(BOND)=4399.218 E(ANGL)=3724.880 | | E(DIHE)=4053.922 E(IMPR)=430.042 E(VDW )=852.585 E(ELEC)=-30370.774 | | E(HARM)=0.000 E(CDIH)=25.022 E(NCS )=0.000 E(NOE )=67.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.355 E(kin)=118.555 temperature=4.247 | | Etotal =204.632 grad(E)=0.655 E(BOND)=78.889 E(ANGL)=114.948 | | E(DIHE)=57.225 E(IMPR)=34.247 E(VDW )=51.674 E(ELEC)=61.210 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=5.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1109934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3027.104 E(kin)=13870.252 temperature=496.926 | | Etotal =-16897.356 grad(E)=35.292 E(BOND)=4291.583 E(ANGL)=3827.933 | | E(DIHE)=3954.239 E(IMPR)=405.581 E(VDW )=1037.123 E(ELEC)=-30525.374 | | E(HARM)=0.000 E(CDIH)=28.704 E(NCS )=0.000 E(NOE )=82.856 | | 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)=-2938.613 E(kin)=13954.422 temperature=499.942 | | Etotal =-16893.035 grad(E)=35.323 E(BOND)=4384.156 E(ANGL)=3718.474 | | E(DIHE)=3975.773 E(IMPR)=410.517 E(VDW )=927.821 E(ELEC)=-30404.124 | | E(HARM)=0.000 E(CDIH)=26.296 E(NCS )=0.000 E(NOE )=68.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.793 E(kin)=95.708 temperature=3.429 | | Etotal =116.188 grad(E)=0.381 E(BOND)=73.690 E(ANGL)=103.411 | | E(DIHE)=14.010 E(IMPR)=10.207 E(VDW )=66.869 E(ELEC)=97.673 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=10.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2872.563 E(kin)=13982.837 temperature=500.960 | | Etotal =-16855.400 grad(E)=35.379 E(BOND)=4391.687 E(ANGL)=3721.677 | | E(DIHE)=4014.848 E(IMPR)=420.280 E(VDW )=890.203 E(ELEC)=-30387.449 | | E(HARM)=0.000 E(CDIH)=25.659 E(NCS )=0.000 E(NOE )=67.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.564 E(kin)=111.423 temperature=3.992 | | Etotal =170.597 grad(E)=0.539 E(BOND)=76.704 E(ANGL)=109.379 | | E(DIHE)=57.117 E(IMPR)=27.089 E(VDW )=70.611 E(ELEC)=83.195 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=8.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1109302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3054.203 E(kin)=13905.526 temperature=498.190 | | Etotal =-16959.728 grad(E)=35.560 E(BOND)=4395.803 E(ANGL)=3690.369 | | E(DIHE)=3986.997 E(IMPR)=402.254 E(VDW )=932.589 E(ELEC)=-30483.221 | | E(HARM)=0.000 E(CDIH)=23.708 E(NCS )=0.000 E(NOE )=91.772 | | 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)=-3072.640 E(kin)=13962.191 temperature=500.220 | | Etotal =-17034.831 grad(E)=35.242 E(BOND)=4367.734 E(ANGL)=3701.484 | | E(DIHE)=3961.463 E(IMPR)=398.205 E(VDW )=937.001 E(ELEC)=-30492.363 | | E(HARM)=0.000 E(CDIH)=22.099 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 50 steps ----------------------- | E(kin)+E(total)=46.021 E(kin)=76.439 temperature=2.739 | | Etotal =85.009 grad(E)=0.321 E(BOND)=77.961 E(ANGL)=70.930 | | E(DIHE)=16.591 E(IMPR)=7.861 E(VDW )=34.134 E(ELEC)=64.784 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=10.840 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2939.256 E(kin)=13975.955 temperature=500.713 | | Etotal =-16915.211 grad(E)=35.333 E(BOND)=4383.703 E(ANGL)=3714.946 | | E(DIHE)=3997.053 E(IMPR)=412.921 E(VDW )=905.802 E(ELEC)=-30422.420 | | E(HARM)=0.000 E(CDIH)=24.472 E(NCS )=0.000 E(NOE )=68.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.782 E(kin)=101.583 temperature=3.639 | | Etotal =170.193 grad(E)=0.482 E(BOND)=77.948 E(ANGL)=98.709 | | E(DIHE)=53.851 E(IMPR)=24.861 E(VDW )=64.800 E(ELEC)=91.974 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=9.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3104.349 E(kin)=13974.679 temperature=500.668 | | Etotal =-17079.028 grad(E)=35.373 E(BOND)=4382.446 E(ANGL)=3652.771 | | E(DIHE)=3948.113 E(IMPR)=383.803 E(VDW )=890.902 E(ELEC)=-30407.745 | | E(HARM)=0.000 E(CDIH)=19.735 E(NCS )=0.000 E(NOE )=50.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3137.023 E(kin)=13964.104 temperature=500.289 | | Etotal =-17101.127 grad(E)=35.187 E(BOND)=4358.374 E(ANGL)=3665.199 | | E(DIHE)=3965.417 E(IMPR)=395.331 E(VDW )=891.786 E(ELEC)=-30481.824 | | E(HARM)=0.000 E(CDIH)=24.771 E(NCS )=0.000 E(NOE )=79.821 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.619 E(kin)=66.910 temperature=2.397 | | Etotal =70.108 grad(E)=0.203 E(BOND)=69.116 E(ANGL)=55.087 | | E(DIHE)=22.961 E(IMPR)=8.116 E(VDW )=24.544 E(ELEC)=78.042 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=12.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2988.697 E(kin)=13972.992 temperature=500.607 | | Etotal =-16961.690 grad(E)=35.297 E(BOND)=4377.370 E(ANGL)=3702.509 | | E(DIHE)=3989.144 E(IMPR)=408.524 E(VDW )=902.298 E(ELEC)=-30437.271 | | E(HARM)=0.000 E(CDIH)=24.547 E(NCS )=0.000 E(NOE )=71.189 | | 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)=159.179 E(kin)=94.260 temperature=3.377 | | Etotal =171.563 grad(E)=0.434 E(BOND)=76.625 E(ANGL)=92.360 | | E(DIHE)=49.944 E(IMPR)=23.196 E(VDW )=57.764 E(ELEC)=92.351 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=11.401 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.00201 -0.00586 0.04394 ang. mom. [amu A/ps] : -51929.41365 48352.82591 22035.45438 kin. ener. [Kcal/mol] : 1.10195 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-3623.416 E(kin)=13276.571 temperature=475.657 | | Etotal =-16899.987 grad(E)=34.981 E(BOND)=4315.135 E(ANGL)=3745.602 | | E(DIHE)=3948.113 E(IMPR)=537.325 E(VDW )=890.902 E(ELEC)=-30407.745 | | E(HARM)=0.000 E(CDIH)=19.735 E(NCS )=0.000 E(NOE )=50.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1105451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107105 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4208.903 E(kin)=13321.625 temperature=477.271 | | Etotal =-17530.527 grad(E)=34.422 E(BOND)=4146.646 E(ANGL)=3470.487 | | E(DIHE)=3960.882 E(IMPR)=466.574 E(VDW )=799.826 E(ELEC)=-30472.211 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=78.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4002.619 E(kin)=13330.051 temperature=477.573 | | Etotal =-17332.670 grad(E)=34.624 E(BOND)=4226.651 E(ANGL)=3572.483 | | E(DIHE)=3942.246 E(IMPR)=474.443 E(VDW )=822.186 E(ELEC)=-30470.047 | | E(HARM)=0.000 E(CDIH)=24.037 E(NCS )=0.000 E(NOE )=75.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.578 E(kin)=66.823 temperature=2.394 | | Etotal =146.381 grad(E)=0.173 E(BOND)=45.349 E(ANGL)=61.711 | | E(DIHE)=12.471 E(IMPR)=17.533 E(VDW )=37.013 E(ELEC)=83.035 | | E(HARM)=0.000 E(CDIH)=6.789 E(NCS )=0.000 E(NOE )=7.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1107636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4346.221 E(kin)=13251.249 temperature=474.750 | | Etotal =-17597.471 grad(E)=34.534 E(BOND)=4230.262 E(ANGL)=3508.918 | | E(DIHE)=3943.304 E(IMPR)=458.131 E(VDW )=872.958 E(ELEC)=-30709.497 | | E(HARM)=0.000 E(CDIH)=14.279 E(NCS )=0.000 E(NOE )=84.175 | | 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)=-4253.778 E(kin)=13274.214 temperature=475.572 | | Etotal =-17527.991 grad(E)=34.515 E(BOND)=4212.454 E(ANGL)=3483.803 | | E(DIHE)=3945.268 E(IMPR)=472.832 E(VDW )=818.780 E(ELEC)=-30549.697 | | E(HARM)=0.000 E(CDIH)=19.958 E(NCS )=0.000 E(NOE )=68.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.332 E(kin)=62.597 temperature=2.243 | | Etotal =88.842 grad(E)=0.167 E(BOND)=60.757 E(ANGL)=28.871 | | E(DIHE)=11.855 E(IMPR)=8.484 E(VDW )=40.844 E(ELEC)=102.290 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=7.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4128.198 E(kin)=13302.132 temperature=476.573 | | Etotal =-17430.331 grad(E)=34.570 E(BOND)=4219.553 E(ANGL)=3528.143 | | E(DIHE)=3943.757 E(IMPR)=473.637 E(VDW )=820.483 E(ELEC)=-30509.872 | | E(HARM)=0.000 E(CDIH)=21.998 E(NCS )=0.000 E(NOE )=71.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.007 E(kin)=70.507 temperature=2.526 | | Etotal =155.557 grad(E)=0.179 E(BOND)=54.077 E(ANGL)=65.475 | | E(DIHE)=12.261 E(IMPR)=13.796 E(VDW )=39.013 E(ELEC)=101.317 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=8.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1109471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4476.010 E(kin)=13220.424 temperature=473.645 | | Etotal =-17696.433 grad(E)=34.690 E(BOND)=4190.981 E(ANGL)=3530.963 | | E(DIHE)=3953.240 E(IMPR)=468.910 E(VDW )=880.359 E(ELEC)=-30814.681 | | E(HARM)=0.000 E(CDIH)=30.817 E(NCS )=0.000 E(NOE )=62.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4455.945 E(kin)=13274.983 temperature=475.600 | | Etotal =-17730.927 grad(E)=34.388 E(BOND)=4195.347 E(ANGL)=3475.820 | | E(DIHE)=3955.460 E(IMPR)=454.273 E(VDW )=915.142 E(ELEC)=-30816.173 | | E(HARM)=0.000 E(CDIH)=21.392 E(NCS )=0.000 E(NOE )=67.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.121 E(kin)=60.236 temperature=2.158 | | Etotal =65.783 grad(E)=0.194 E(BOND)=48.654 E(ANGL)=44.494 | | E(DIHE)=5.841 E(IMPR)=7.230 E(VDW )=28.478 E(ELEC)=50.671 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=6.343 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4237.447 E(kin)=13293.082 temperature=476.248 | | Etotal =-17530.530 grad(E)=34.509 E(BOND)=4211.484 E(ANGL)=3510.702 | | E(DIHE)=3947.658 E(IMPR)=467.183 E(VDW )=852.036 E(ELEC)=-30611.972 | | E(HARM)=0.000 E(CDIH)=21.796 E(NCS )=0.000 E(NOE )=70.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.473 E(kin)=68.465 temperature=2.453 | | Etotal =194.046 grad(E)=0.203 E(BOND)=53.562 E(ANGL)=64.236 | | E(DIHE)=11.917 E(IMPR)=15.088 E(VDW )=57.238 E(ELEC)=168.962 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=7.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4454.747 E(kin)=13243.814 temperature=474.483 | | Etotal =-17698.561 grad(E)=34.353 E(BOND)=4165.612 E(ANGL)=3486.672 | | E(DIHE)=3998.405 E(IMPR)=454.707 E(VDW )=840.180 E(ELEC)=-30722.725 | | E(HARM)=0.000 E(CDIH)=16.323 E(NCS )=0.000 E(NOE )=62.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4481.967 E(kin)=13254.985 temperature=474.883 | | Etotal =-17736.953 grad(E)=34.342 E(BOND)=4194.060 E(ANGL)=3482.375 | | E(DIHE)=3963.021 E(IMPR)=468.000 E(VDW )=877.575 E(ELEC)=-30805.955 | | E(HARM)=0.000 E(CDIH)=20.255 E(NCS )=0.000 E(NOE )=63.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.807 E(kin)=69.982 temperature=2.507 | | Etotal =77.019 grad(E)=0.244 E(BOND)=68.388 E(ANGL)=41.525 | | E(DIHE)=18.674 E(IMPR)=7.725 E(VDW )=39.689 E(ELEC)=43.214 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4298.577 E(kin)=13283.558 temperature=475.907 | | Etotal =-17582.135 grad(E)=34.467 E(BOND)=4207.128 E(ANGL)=3503.620 | | E(DIHE)=3951.499 E(IMPR)=467.387 E(VDW )=858.421 E(ELEC)=-30660.468 | | E(HARM)=0.000 E(CDIH)=21.411 E(NCS )=0.000 E(NOE )=68.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.048 E(kin)=70.796 temperature=2.536 | | Etotal =194.198 grad(E)=0.226 E(BOND)=58.119 E(ANGL)=60.632 | | E(DIHE)=15.426 E(IMPR)=13.630 E(VDW )=54.527 E(ELEC)=170.098 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=8.488 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.02023 0.00614 -0.00185 ang. mom. [amu A/ps] :-116402.95636 -52285.64067 326726.76218 kin. ener. [Kcal/mol] : 0.25205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-4939.096 E(kin)=12554.182 temperature=449.776 | | Etotal =-17493.277 grad(E)=34.027 E(BOND)=4100.053 E(ANGL)=3575.632 | | E(DIHE)=3998.405 E(IMPR)=636.590 E(VDW )=840.180 E(ELEC)=-30722.725 | | E(HARM)=0.000 E(CDIH)=16.323 E(NCS )=0.000 E(NOE )=62.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1113564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5535.093 E(kin)=12538.687 temperature=449.221 | | Etotal =-18073.781 grad(E)=34.108 E(BOND)=3999.274 E(ANGL)=3438.484 | | E(DIHE)=3958.729 E(IMPR)=517.709 E(VDW )=916.907 E(ELEC)=-30990.037 | | E(HARM)=0.000 E(CDIH)=20.723 E(NCS )=0.000 E(NOE )=64.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5353.399 E(kin)=12634.335 temperature=452.647 | | Etotal =-17987.734 grad(E)=33.706 E(BOND)=4053.860 E(ANGL)=3421.076 | | E(DIHE)=3958.939 E(IMPR)=532.171 E(VDW )=786.873 E(ELEC)=-30825.234 | | E(HARM)=0.000 E(CDIH)=21.213 E(NCS )=0.000 E(NOE )=63.368 | | 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)=208.893 E(kin)=91.986 temperature=3.296 | | Etotal =182.852 grad(E)=0.383 E(BOND)=58.192 E(ANGL)=80.388 | | E(DIHE)=17.331 E(IMPR)=33.923 E(VDW )=54.181 E(ELEC)=80.632 | | E(HARM)=0.000 E(CDIH)=5.178 E(NCS )=0.000 E(NOE )=7.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1114039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5835.988 E(kin)=12497.320 temperature=447.739 | | Etotal =-18333.308 grad(E)=34.049 E(BOND)=4072.495 E(ANGL)=3387.433 | | E(DIHE)=3932.347 E(IMPR)=493.416 E(VDW )=988.996 E(ELEC)=-31298.769 | | E(HARM)=0.000 E(CDIH)=19.165 E(NCS )=0.000 E(NOE )=71.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5717.991 E(kin)=12598.530 temperature=451.365 | | Etotal =-18316.522 grad(E)=33.529 E(BOND)=4023.171 E(ANGL)=3342.572 | | E(DIHE)=3947.849 E(IMPR)=488.744 E(VDW )=919.598 E(ELEC)=-31134.329 | | E(HARM)=0.000 E(CDIH)=21.226 E(NCS )=0.000 E(NOE )=74.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.970 E(kin)=99.977 temperature=3.582 | | Etotal =151.210 grad(E)=0.449 E(BOND)=63.757 E(ANGL)=88.881 | | E(DIHE)=10.147 E(IMPR)=19.298 E(VDW )=43.792 E(ELEC)=110.901 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=7.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5535.695 E(kin)=12616.433 temperature=452.006 | | Etotal =-18152.128 grad(E)=33.617 E(BOND)=4038.515 E(ANGL)=3381.824 | | E(DIHE)=3953.394 E(IMPR)=510.457 E(VDW )=853.236 E(ELEC)=-30979.782 | | E(HARM)=0.000 E(CDIH)=21.220 E(NCS )=0.000 E(NOE )=69.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.977 E(kin)=97.719 temperature=3.501 | | Etotal =234.894 grad(E)=0.427 E(BOND)=62.938 E(ANGL)=93.390 | | E(DIHE)=15.245 E(IMPR)=35.115 E(VDW )=82.648 E(ELEC)=182.443 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6159.367 E(kin)=12656.542 temperature=453.443 | | Etotal =-18815.909 grad(E)=33.178 E(BOND)=3925.943 E(ANGL)=3246.029 | | E(DIHE)=3909.446 E(IMPR)=445.371 E(VDW )=874.503 E(ELEC)=-31344.691 | | E(HARM)=0.000 E(CDIH)=23.166 E(NCS )=0.000 E(NOE )=104.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6055.452 E(kin)=12602.075 temperature=451.492 | | Etotal =-18657.527 grad(E)=33.305 E(BOND)=3989.530 E(ANGL)=3294.041 | | E(DIHE)=3924.302 E(IMPR)=478.635 E(VDW )=951.181 E(ELEC)=-31389.765 | | E(HARM)=0.000 E(CDIH)=22.145 E(NCS )=0.000 E(NOE )=72.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.427 E(kin)=101.101 temperature=3.622 | | Etotal =131.860 grad(E)=0.459 E(BOND)=60.668 E(ANGL)=84.654 | | E(DIHE)=15.027 E(IMPR)=25.230 E(VDW )=37.850 E(ELEC)=53.665 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=17.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5708.947 E(kin)=12611.647 temperature=451.835 | | Etotal =-18320.594 grad(E)=33.513 E(BOND)=4022.187 E(ANGL)=3352.563 | | E(DIHE)=3943.697 E(IMPR)=499.850 E(VDW )=885.884 E(ELEC)=-31116.443 | | E(HARM)=0.000 E(CDIH)=21.528 E(NCS )=0.000 E(NOE )=70.140 | | 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 150 steps ----------------------- | E(kin)+E(total)=324.434 E(kin)=99.090 temperature=3.550 | | Etotal =315.184 grad(E)=0.462 E(BOND)=66.339 E(ANGL)=99.577 | | E(DIHE)=20.452 E(IMPR)=35.486 E(VDW )=84.635 E(ELEC)=245.973 | | E(HARM)=0.000 E(CDIH)=5.599 E(NCS )=0.000 E(NOE )=12.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1118087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6152.697 E(kin)=12716.443 temperature=455.589 | | Etotal =-18869.140 grad(E)=33.102 E(BOND)=4016.993 E(ANGL)=3225.063 | | E(DIHE)=3915.863 E(IMPR)=465.620 E(VDW )=1004.724 E(ELEC)=-31579.723 | | E(HARM)=0.000 E(CDIH)=26.503 E(NCS )=0.000 E(NOE )=55.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6106.121 E(kin)=12560.889 temperature=450.016 | | Etotal =-18667.010 grad(E)=33.314 E(BOND)=4002.550 E(ANGL)=3307.004 | | E(DIHE)=3932.737 E(IMPR)=463.540 E(VDW )=1004.015 E(ELEC)=-31475.524 | | E(HARM)=0.000 E(CDIH)=23.462 E(NCS )=0.000 E(NOE )=75.205 | | 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)=41.420 E(kin)=78.134 temperature=2.799 | | Etotal =88.113 grad(E)=0.335 E(BOND)=60.045 E(ANGL)=68.434 | | E(DIHE)=10.129 E(IMPR)=14.765 E(VDW )=74.181 E(ELEC)=93.383 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=10.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5808.241 E(kin)=12598.957 temperature=451.380 | | Etotal =-18407.198 grad(E)=33.463 E(BOND)=4017.278 E(ANGL)=3341.173 | | E(DIHE)=3940.957 E(IMPR)=490.772 E(VDW )=915.417 E(ELEC)=-31206.213 | | E(HARM)=0.000 E(CDIH)=22.012 E(NCS )=0.000 E(NOE )=71.406 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=330.075 E(kin)=96.817 temperature=3.469 | | Etotal =314.559 grad(E)=0.442 E(BOND)=65.378 E(ANGL)=94.851 | | E(DIHE)=19.023 E(IMPR)=35.301 E(VDW )=96.771 E(ELEC)=267.830 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=12.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.01249 0.00468 0.01015 ang. mom. [amu A/ps] : -18946.99424 446005.60587 190445.91123 kin. ener. [Kcal/mol] : 0.15715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-6925.302 E(kin)=11735.214 temperature=420.435 | | Etotal =-18660.516 grad(E)=32.826 E(BOND)=3954.472 E(ANGL)=3309.959 | | E(DIHE)=3915.863 E(IMPR)=651.869 E(VDW )=1004.724 E(ELEC)=-31579.723 | | E(HARM)=0.000 E(CDIH)=26.503 E(NCS )=0.000 E(NOE )=55.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7353.482 E(kin)=11945.453 temperature=427.967 | | Etotal =-19298.934 grad(E)=32.424 E(BOND)=3896.957 E(ANGL)=3129.916 | | E(DIHE)=3920.001 E(IMPR)=468.505 E(VDW )=979.516 E(ELEC)=-31801.053 | | E(HARM)=0.000 E(CDIH)=21.634 E(NCS )=0.000 E(NOE )=85.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7154.135 E(kin)=11920.151 temperature=427.061 | | Etotal =-19074.286 grad(E)=32.379 E(BOND)=3885.484 E(ANGL)=3156.949 | | E(DIHE)=3934.721 E(IMPR)=513.602 E(VDW )=957.468 E(ELEC)=-31609.480 | | E(HARM)=0.000 E(CDIH)=22.713 E(NCS )=0.000 E(NOE )=64.257 | | 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)=151.916 E(kin)=76.442 temperature=2.739 | | Etotal =162.498 grad(E)=0.286 E(BOND)=71.826 E(ANGL)=66.863 | | E(DIHE)=11.902 E(IMPR)=46.015 E(VDW )=34.483 E(ELEC)=65.191 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=10.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1121396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7561.497 E(kin)=11809.610 temperature=423.100 | | Etotal =-19371.108 grad(E)=32.410 E(BOND)=3908.159 E(ANGL)=3134.912 | | E(DIHE)=3934.876 E(IMPR)=516.033 E(VDW )=1031.271 E(ELEC)=-31975.847 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=58.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7529.472 E(kin)=11885.628 temperature=425.824 | | Etotal =-19415.100 grad(E)=32.106 E(BOND)=3840.780 E(ANGL)=3099.376 | | E(DIHE)=3924.930 E(IMPR)=510.180 E(VDW )=969.885 E(ELEC)=-31849.661 | | E(HARM)=0.000 E(CDIH)=19.897 E(NCS )=0.000 E(NOE )=69.513 | | 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)=53.841 E(kin)=67.924 temperature=2.433 | | Etotal =66.038 grad(E)=0.234 E(BOND)=56.781 E(ANGL)=41.245 | | E(DIHE)=13.648 E(IMPR)=19.831 E(VDW )=43.916 E(ELEC)=61.587 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=7.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7341.804 E(kin)=11902.889 temperature=426.442 | | Etotal =-19244.693 grad(E)=32.242 E(BOND)=3863.132 E(ANGL)=3128.163 | | E(DIHE)=3929.825 E(IMPR)=511.891 E(VDW )=963.676 E(ELEC)=-31729.571 | | E(HARM)=0.000 E(CDIH)=21.305 E(NCS )=0.000 E(NOE )=66.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.564 E(kin)=74.340 temperature=2.663 | | Etotal =210.765 grad(E)=0.295 E(BOND)=68.492 E(ANGL)=62.566 | | E(DIHE)=13.709 E(IMPR)=35.472 E(VDW )=39.967 E(ELEC)=135.805 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=9.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1122231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7681.793 E(kin)=11903.651 temperature=426.469 | | Etotal =-19585.443 grad(E)=32.052 E(BOND)=3758.664 E(ANGL)=3088.648 | | E(DIHE)=3954.732 E(IMPR)=501.637 E(VDW )=1080.599 E(ELEC)=-32064.046 | | E(HARM)=0.000 E(CDIH)=29.710 E(NCS )=0.000 E(NOE )=64.612 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7593.012 E(kin)=11879.390 temperature=425.600 | | Etotal =-19472.402 grad(E)=32.037 E(BOND)=3819.483 E(ANGL)=3088.972 | | E(DIHE)=3941.180 E(IMPR)=493.965 E(VDW )=1017.479 E(ELEC)=-31923.714 | | E(HARM)=0.000 E(CDIH)=24.369 E(NCS )=0.000 E(NOE )=65.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.647 E(kin)=69.207 temperature=2.479 | | Etotal =89.154 grad(E)=0.302 E(BOND)=42.167 E(ANGL)=41.191 | | E(DIHE)=7.521 E(IMPR)=15.231 E(VDW )=38.326 E(ELEC)=82.340 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=6.797 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7425.540 E(kin)=11895.056 temperature=426.162 | | Etotal =-19320.596 grad(E)=32.174 E(BOND)=3848.582 E(ANGL)=3115.099 | | E(DIHE)=3933.610 E(IMPR)=505.916 E(VDW )=981.611 E(ELEC)=-31794.285 | | E(HARM)=0.000 E(CDIH)=22.326 E(NCS )=0.000 E(NOE )=66.544 | | 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 150 steps ----------------------- | E(kin)+E(total)=216.464 E(kin)=73.509 temperature=2.634 | | Etotal =209.252 grad(E)=0.313 E(BOND)=64.370 E(ANGL)=59.301 | | E(DIHE)=13.145 E(IMPR)=31.426 E(VDW )=46.881 E(ELEC)=151.431 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=8.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7807.365 E(kin)=11821.202 temperature=423.516 | | Etotal =-19628.567 grad(E)=31.997 E(BOND)=3888.638 E(ANGL)=3075.238 | | E(DIHE)=3963.304 E(IMPR)=501.358 E(VDW )=1143.464 E(ELEC)=-32287.117 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=70.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7759.993 E(kin)=11876.082 temperature=425.482 | | Etotal =-19636.075 grad(E)=31.926 E(BOND)=3815.284 E(ANGL)=3082.593 | | E(DIHE)=3960.267 E(IMPR)=479.135 E(VDW )=1061.849 E(ELEC)=-32130.560 | | E(HARM)=0.000 E(CDIH)=23.163 E(NCS )=0.000 E(NOE )=72.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.521 E(kin)=50.539 temperature=1.811 | | Etotal =63.868 grad(E)=0.230 E(BOND)=44.421 E(ANGL)=45.851 | | E(DIHE)=12.822 E(IMPR)=14.128 E(VDW )=34.101 E(ELEC)=56.517 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=6.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7509.153 E(kin)=11890.313 temperature=425.992 | | Etotal =-19399.466 grad(E)=32.112 E(BOND)=3840.258 E(ANGL)=3106.973 | | E(DIHE)=3940.274 E(IMPR)=499.221 E(VDW )=1001.670 E(ELEC)=-31878.354 | | E(HARM)=0.000 E(CDIH)=22.535 E(NCS )=0.000 E(NOE )=67.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.841 E(kin)=68.984 temperature=2.471 | | Etotal =229.175 grad(E)=0.313 E(BOND)=61.716 E(ANGL)=57.975 | | E(DIHE)=17.434 E(IMPR)=30.415 E(VDW )=56.091 E(ELEC)=197.989 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=8.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.01698 0.02955 0.00053 ang. mom. [amu A/ps] : 28704.40803-120803.75521 -87471.53440 kin. ener. [Kcal/mol] : 0.65017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-8099.991 E(kin)=11303.516 temperature=404.969 | | Etotal =-19403.507 grad(E)=31.808 E(BOND)=3830.522 E(ANGL)=3157.870 | | E(DIHE)=3963.304 E(IMPR)=701.901 E(VDW )=1143.464 E(ELEC)=-32287.117 | | E(HARM)=0.000 E(CDIH)=15.797 E(NCS )=0.000 E(NOE )=70.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1126066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8998.618 E(kin)=11196.660 temperature=401.140 | | Etotal =-20195.278 grad(E)=31.145 E(BOND)=3661.260 E(ANGL)=2991.648 | | E(DIHE)=3963.107 E(IMPR)=528.831 E(VDW )=1130.934 E(ELEC)=-32553.851 | | E(HARM)=0.000 E(CDIH)=21.700 E(NCS )=0.000 E(NOE )=61.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8719.165 E(kin)=11273.063 temperature=403.877 | | Etotal =-19992.228 grad(E)=31.282 E(BOND)=3704.820 E(ANGL)=2963.512 | | E(DIHE)=3952.746 E(IMPR)=553.936 E(VDW )=1060.374 E(ELEC)=-32319.397 | | E(HARM)=0.000 E(CDIH)=19.371 E(NCS )=0.000 E(NOE )=72.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.268 E(kin)=95.846 temperature=3.434 | | Etotal =208.750 grad(E)=0.243 E(BOND)=79.400 E(ANGL)=50.230 | | E(DIHE)=6.225 E(IMPR)=46.096 E(VDW )=41.658 E(ELEC)=121.380 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=10.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1125542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9106.848 E(kin)=11150.154 temperature=399.474 | | Etotal =-20257.002 grad(E)=31.270 E(BOND)=3775.968 E(ANGL)=2934.975 | | E(DIHE)=3946.185 E(IMPR)=517.847 E(VDW )=1133.628 E(ELEC)=-32653.927 | | E(HARM)=0.000 E(CDIH)=28.727 E(NCS )=0.000 E(NOE )=59.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9055.439 E(kin)=11178.382 temperature=400.485 | | Etotal =-20233.821 grad(E)=31.071 E(BOND)=3676.794 E(ANGL)=2921.905 | | E(DIHE)=3935.439 E(IMPR)=524.346 E(VDW )=1145.730 E(ELEC)=-32525.167 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=66.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.919 E(kin)=49.549 temperature=1.775 | | Etotal =56.253 grad(E)=0.170 E(BOND)=50.946 E(ANGL)=26.282 | | E(DIHE)=12.871 E(IMPR)=12.841 E(VDW )=44.900 E(ELEC)=73.248 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=3.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8887.302 E(kin)=11225.722 temperature=402.181 | | Etotal =-20113.024 grad(E)=31.176 E(BOND)=3690.807 E(ANGL)=2942.709 | | E(DIHE)=3944.092 E(IMPR)=539.141 E(VDW )=1103.052 E(ELEC)=-32422.282 | | E(HARM)=0.000 E(CDIH)=20.081 E(NCS )=0.000 E(NOE )=69.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.838 E(kin)=89.788 temperature=3.217 | | Etotal =194.839 grad(E)=0.235 E(BOND)=68.163 E(ANGL)=45.162 | | E(DIHE)=13.308 E(IMPR)=36.929 E(VDW )=60.804 E(ELEC)=143.647 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=8.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1126266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9291.141 E(kin)=11160.859 temperature=399.858 | | Etotal =-20451.999 grad(E)=30.991 E(BOND)=3682.691 E(ANGL)=2949.342 | | E(DIHE)=3934.116 E(IMPR)=492.099 E(VDW )=1084.039 E(ELEC)=-32661.493 | | E(HARM)=0.000 E(CDIH)=11.604 E(NCS )=0.000 E(NOE )=55.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9167.968 E(kin)=11186.558 temperature=400.778 | | Etotal =-20354.526 grad(E)=30.999 E(BOND)=3665.656 E(ANGL)=2909.657 | | E(DIHE)=3938.119 E(IMPR)=517.518 E(VDW )=1125.449 E(ELEC)=-32591.913 | | E(HARM)=0.000 E(CDIH)=19.449 E(NCS )=0.000 E(NOE )=61.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.202 E(kin)=67.612 temperature=2.422 | | Etotal =98.815 grad(E)=0.172 E(BOND)=58.767 E(ANGL)=38.576 | | E(DIHE)=10.673 E(IMPR)=13.827 E(VDW )=38.972 E(ELEC)=49.890 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=6.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8980.857 E(kin)=11212.668 temperature=401.714 | | Etotal =-20193.525 grad(E)=31.117 E(BOND)=3682.423 E(ANGL)=2931.691 | | E(DIHE)=3942.101 E(IMPR)=531.933 E(VDW )=1110.518 E(ELEC)=-32478.826 | | E(HARM)=0.000 E(CDIH)=19.870 E(NCS )=0.000 E(NOE )=66.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.382 E(kin)=85.084 temperature=3.048 | | Etotal =203.774 grad(E)=0.232 E(BOND)=66.251 E(ANGL)=45.810 | | E(DIHE)=12.805 E(IMPR)=32.814 E(VDW )=55.520 E(ELEC)=144.846 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=8.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1127964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9330.102 E(kin)=11155.797 temperature=399.676 | | Etotal =-20485.899 grad(E)=31.013 E(BOND)=3634.986 E(ANGL)=2962.727 | | E(DIHE)=3942.897 E(IMPR)=536.440 E(VDW )=1155.492 E(ELEC)=-32798.653 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=65.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9324.069 E(kin)=11170.283 temperature=400.195 | | Etotal =-20494.352 grad(E)=30.904 E(BOND)=3648.583 E(ANGL)=2914.870 | | E(DIHE)=3951.046 E(IMPR)=509.149 E(VDW )=1147.845 E(ELEC)=-32747.154 | | E(HARM)=0.000 E(CDIH)=21.672 E(NCS )=0.000 E(NOE )=59.637 | | 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)=19.139 E(kin)=45.852 temperature=1.643 | | Etotal =47.990 grad(E)=0.201 E(BOND)=48.962 E(ANGL)=28.508 | | E(DIHE)=12.534 E(IMPR)=21.412 E(VDW )=18.577 E(ELEC)=56.382 | | E(HARM)=0.000 E(CDIH)=5.111 E(NCS )=0.000 E(NOE )=7.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9066.660 E(kin)=11202.071 temperature=401.334 | | Etotal =-20268.732 grad(E)=31.064 E(BOND)=3673.963 E(ANGL)=2927.486 | | E(DIHE)=3944.337 E(IMPR)=526.237 E(VDW )=1119.850 E(ELEC)=-32545.908 | | E(HARM)=0.000 E(CDIH)=20.321 E(NCS )=0.000 E(NOE )=64.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=263.052 E(kin)=79.321 temperature=2.842 | | Etotal =220.651 grad(E)=0.243 E(BOND)=64.078 E(ANGL)=42.780 | | E(DIHE)=13.314 E(IMPR)=31.930 E(VDW )=51.569 E(ELEC)=173.292 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=8.899 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.01435 -0.00184 -0.02686 ang. mom. [amu A/ps] : 135776.01822 -62704.61545 500208.13564 kin. ener. [Kcal/mol] : 0.52096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-9877.832 E(kin)=10367.270 temperature=371.426 | | Etotal =-20245.102 grad(E)=30.891 E(BOND)=3579.793 E(ANGL)=3044.141 | | E(DIHE)=3942.897 E(IMPR)=751.016 E(VDW )=1155.492 E(ELEC)=-32798.653 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=65.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10584.581 E(kin)=10554.666 temperature=378.140 | | Etotal =-21139.246 grad(E)=30.038 E(BOND)=3543.261 E(ANGL)=2795.108 | | E(DIHE)=3965.171 E(IMPR)=502.819 E(VDW )=1172.110 E(ELEC)=-33203.102 | | E(HARM)=0.000 E(CDIH)=19.321 E(NCS )=0.000 E(NOE )=66.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10283.620 E(kin)=10557.519 temperature=378.242 | | Etotal =-20841.139 grad(E)=30.146 E(BOND)=3567.015 E(ANGL)=2823.101 | | E(DIHE)=3957.678 E(IMPR)=556.276 E(VDW )=1117.817 E(ELEC)=-32947.952 | | E(HARM)=0.000 E(CDIH)=20.812 E(NCS )=0.000 E(NOE )=64.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.862 E(kin)=64.179 temperature=2.299 | | Etotal =199.245 grad(E)=0.308 E(BOND)=34.253 E(ANGL)=60.020 | | E(DIHE)=11.467 E(IMPR)=64.723 E(VDW )=63.201 E(ELEC)=134.145 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=6.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1130458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10830.219 E(kin)=10468.587 temperature=375.056 | | Etotal =-21298.806 grad(E)=29.769 E(BOND)=3539.120 E(ANGL)=2692.887 | | E(DIHE)=3942.923 E(IMPR)=500.762 E(VDW )=1128.893 E(ELEC)=-33187.591 | | E(HARM)=0.000 E(CDIH)=18.976 E(NCS )=0.000 E(NOE )=65.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10722.878 E(kin)=10494.066 temperature=375.969 | | Etotal =-21216.943 grad(E)=29.847 E(BOND)=3501.367 E(ANGL)=2732.723 | | E(DIHE)=3964.248 E(IMPR)=491.698 E(VDW )=1149.992 E(ELEC)=-33140.144 | | E(HARM)=0.000 E(CDIH)=18.974 E(NCS )=0.000 E(NOE )=64.198 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.769 E(kin)=41.828 temperature=1.499 | | Etotal =77.951 grad(E)=0.220 E(BOND)=39.767 E(ANGL)=44.235 | | E(DIHE)=10.910 E(IMPR)=20.397 E(VDW )=16.348 E(ELEC)=28.733 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=4.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10503.249 E(kin)=10525.793 temperature=377.105 | | Etotal =-21029.041 grad(E)=29.997 E(BOND)=3534.191 E(ANGL)=2777.912 | | E(DIHE)=3960.963 E(IMPR)=523.987 E(VDW )=1133.905 E(ELEC)=-33044.048 | | E(HARM)=0.000 E(CDIH)=19.893 E(NCS )=0.000 E(NOE )=64.156 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=270.927 E(kin)=62.776 temperature=2.249 | | Etotal =241.236 grad(E)=0.307 E(BOND)=49.545 E(ANGL)=69.438 | | E(DIHE)=11.664 E(IMPR)=57.837 E(VDW )=48.884 E(ELEC)=136.546 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=5.629 | | 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 1132684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1133450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10893.575 E(kin)=10451.531 temperature=374.445 | | Etotal =-21345.106 grad(E)=29.612 E(BOND)=3430.458 E(ANGL)=2760.453 | | E(DIHE)=3952.297 E(IMPR)=553.358 E(VDW )=1215.996 E(ELEC)=-33353.521 | | E(HARM)=0.000 E(CDIH)=23.298 E(NCS )=0.000 E(NOE )=72.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10870.353 E(kin)=10473.888 temperature=375.246 | | Etotal =-21344.242 grad(E)=29.723 E(BOND)=3475.176 E(ANGL)=2720.607 | | E(DIHE)=3942.033 E(IMPR)=521.209 E(VDW )=1201.933 E(ELEC)=-33290.775 | | E(HARM)=0.000 E(CDIH)=21.161 E(NCS )=0.000 E(NOE )=64.415 | | 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)=22.627 E(kin)=37.907 temperature=1.358 | | Etotal =41.287 grad(E)=0.164 E(BOND)=40.388 E(ANGL)=35.454 | | E(DIHE)=7.494 E(IMPR)=21.284 E(VDW )=58.167 E(ELEC)=86.065 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=5.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10625.617 E(kin)=10508.491 temperature=376.485 | | Etotal =-21134.108 grad(E)=29.905 E(BOND)=3514.519 E(ANGL)=2758.810 | | E(DIHE)=3954.653 E(IMPR)=523.061 E(VDW )=1156.581 E(ELEC)=-33126.290 | | E(HARM)=0.000 E(CDIH)=20.316 E(NCS )=0.000 E(NOE )=64.243 | | 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 150 steps ----------------------- | E(kin)+E(total)=281.164 E(kin)=60.868 temperature=2.181 | | Etotal =247.876 grad(E)=0.297 E(BOND)=54.352 E(ANGL)=66.054 | | E(DIHE)=13.750 E(IMPR)=48.814 E(VDW )=61.232 E(ELEC)=168.601 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1136578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1138719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10989.003 E(kin)=10492.211 temperature=375.902 | | Etotal =-21481.214 grad(E)=29.697 E(BOND)=3524.522 E(ANGL)=2726.292 | | E(DIHE)=3939.375 E(IMPR)=499.154 E(VDW )=1408.086 E(ELEC)=-33656.551 | | E(HARM)=0.000 E(CDIH)=11.966 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)=-10980.077 E(kin)=10480.375 temperature=375.478 | | Etotal =-21460.451 grad(E)=29.667 E(BOND)=3480.940 E(ANGL)=2713.549 | | E(DIHE)=3948.779 E(IMPR)=522.130 E(VDW )=1278.512 E(ELEC)=-33489.648 | | E(HARM)=0.000 E(CDIH)=20.230 E(NCS )=0.000 E(NOE )=65.057 | | 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)=52.838 E(kin)=52.338 temperature=1.875 | | Etotal =62.263 grad(E)=0.135 E(BOND)=41.942 E(ANGL)=30.604 | | E(DIHE)=9.017 E(IMPR)=12.135 E(VDW )=60.772 E(ELEC)=72.916 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=5.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10714.232 E(kin)=10501.462 temperature=376.234 | | Etotal =-21215.694 grad(E)=29.846 E(BOND)=3506.125 E(ANGL)=2747.495 | | E(DIHE)=3953.184 E(IMPR)=522.828 E(VDW )=1187.064 E(ELEC)=-33217.130 | | E(HARM)=0.000 E(CDIH)=20.294 E(NCS )=0.000 E(NOE )=64.446 | | 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 200 steps ----------------------- | E(kin)+E(total)=289.042 E(kin)=60.098 temperature=2.153 | | Etotal =258.882 grad(E)=0.285 E(BOND)=53.543 E(ANGL)=62.375 | | E(DIHE)=12.984 E(IMPR)=42.710 E(VDW )=80.764 E(ELEC)=217.725 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=5.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.00254 0.00918 -0.00611 ang. mom. [amu A/ps] :-131352.79352 -11508.60891 54623.82684 kin. ener. [Kcal/mol] : 0.07163 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-11539.345 E(kin)=9721.260 temperature=348.281 | | Etotal =-21260.605 grad(E)=29.626 E(BOND)=3470.526 E(ANGL)=2801.236 | | E(DIHE)=3939.375 E(IMPR)=698.816 E(VDW )=1408.086 E(ELEC)=-33656.551 | | E(HARM)=0.000 E(CDIH)=11.966 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 | ------------------------------------------------------------------------------- NBONDS: found 1140263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12332.141 E(kin)=9872.417 temperature=353.697 | | Etotal =-22204.557 grad(E)=28.755 E(BOND)=3346.795 E(ANGL)=2581.780 | | E(DIHE)=3934.763 E(IMPR)=509.420 E(VDW )=1298.304 E(ELEC)=-33956.537 | | E(HARM)=0.000 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=67.613 | | 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)=-11979.823 E(kin)=9869.057 temperature=353.576 | | Etotal =-21848.880 grad(E)=29.137 E(BOND)=3409.619 E(ANGL)=2625.168 | | E(DIHE)=3945.398 E(IMPR)=528.585 E(VDW )=1309.454 E(ELEC)=-33748.340 | | E(HARM)=0.000 E(CDIH)=18.249 E(NCS )=0.000 E(NOE )=62.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.319 E(kin)=51.984 temperature=1.862 | | Etotal =229.541 grad(E)=0.227 E(BOND)=58.132 E(ANGL)=64.175 | | E(DIHE)=10.555 E(IMPR)=42.099 E(VDW )=53.616 E(ELEC)=71.411 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=5.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1139984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12573.550 E(kin)=9722.770 temperature=348.336 | | Etotal =-22296.320 grad(E)=28.831 E(BOND)=3372.874 E(ANGL)=2570.077 | | E(DIHE)=3930.574 E(IMPR)=480.039 E(VDW )=1257.876 E(ELEC)=-33988.503 | | E(HARM)=0.000 E(CDIH)=11.108 E(NCS )=0.000 E(NOE )=69.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12482.921 E(kin)=9795.879 temperature=350.955 | | Etotal =-22278.800 grad(E)=28.773 E(BOND)=3343.367 E(ANGL)=2556.447 | | E(DIHE)=3936.738 E(IMPR)=483.244 E(VDW )=1282.154 E(ELEC)=-33962.279 | | E(HARM)=0.000 E(CDIH)=18.098 E(NCS )=0.000 E(NOE )=63.431 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.781 E(kin)=36.274 temperature=1.300 | | Etotal =68.320 grad(E)=0.122 E(BOND)=43.171 E(ANGL)=37.631 | | E(DIHE)=13.876 E(IMPR)=14.472 E(VDW )=32.011 E(ELEC)=18.605 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=8.379 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12231.372 E(kin)=9832.468 temperature=352.266 | | Etotal =-22063.840 grad(E)=28.955 E(BOND)=3376.493 E(ANGL)=2590.807 | | E(DIHE)=3941.068 E(IMPR)=505.915 E(VDW )=1295.804 E(ELEC)=-33855.310 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=63.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=310.542 E(kin)=57.861 temperature=2.073 | | Etotal =273.653 grad(E)=0.258 E(BOND)=60.982 E(ANGL)=62.832 | | E(DIHE)=13.066 E(IMPR)=38.792 E(VDW )=46.217 E(ELEC)=119.018 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1142002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12636.348 E(kin)=9869.302 temperature=353.585 | | Etotal =-22505.650 grad(E)=28.265 E(BOND)=3264.922 E(ANGL)=2525.086 | | E(DIHE)=3941.551 E(IMPR)=477.453 E(VDW )=1324.718 E(ELEC)=-34114.802 | | E(HARM)=0.000 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=62.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12606.800 E(kin)=9779.414 temperature=350.365 | | Etotal =-22386.213 grad(E)=28.633 E(BOND)=3323.687 E(ANGL)=2537.411 | | E(DIHE)=3949.932 E(IMPR)=472.506 E(VDW )=1230.125 E(ELEC)=-33990.811 | | E(HARM)=0.000 E(CDIH)=17.866 E(NCS )=0.000 E(NOE )=73.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.592 E(kin)=42.346 temperature=1.517 | | Etotal =48.216 grad(E)=0.148 E(BOND)=45.930 E(ANGL)=30.201 | | E(DIHE)=10.808 E(IMPR)=10.670 E(VDW )=37.642 E(ELEC)=59.744 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=8.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12356.515 E(kin)=9814.783 temperature=351.632 | | Etotal =-22171.298 grad(E)=28.847 E(BOND)=3358.891 E(ANGL)=2573.009 | | E(DIHE)=3944.023 E(IMPR)=494.778 E(VDW )=1273.911 E(ELEC)=-33900.477 | | E(HARM)=0.000 E(CDIH)=18.071 E(NCS )=0.000 E(NOE )=66.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=309.622 E(kin)=58.780 temperature=2.106 | | Etotal =271.649 grad(E)=0.273 E(BOND)=61.661 E(ANGL)=59.746 | | E(DIHE)=13.047 E(IMPR)=35.906 E(VDW )=53.431 E(ELEC)=121.299 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1147131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12840.151 E(kin)=9673.729 temperature=346.579 | | Etotal =-22513.880 grad(E)=28.853 E(BOND)=3357.234 E(ANGL)=2555.361 | | E(DIHE)=3968.456 E(IMPR)=494.415 E(VDW )=1401.490 E(ELEC)=-34377.649 | | E(HARM)=0.000 E(CDIH)=18.142 E(NCS )=0.000 E(NOE )=68.672 | | 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)=-12728.710 E(kin)=9791.726 temperature=350.806 | | Etotal =-22520.436 grad(E)=28.537 E(BOND)=3321.818 E(ANGL)=2528.491 | | E(DIHE)=3945.934 E(IMPR)=488.561 E(VDW )=1385.330 E(ELEC)=-34271.330 | | E(HARM)=0.000 E(CDIH)=17.187 E(NCS )=0.000 E(NOE )=63.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.789 E(kin)=61.591 temperature=2.207 | | Etotal =117.564 grad(E)=0.210 E(BOND)=44.325 E(ANGL)=28.419 | | E(DIHE)=12.363 E(IMPR)=15.522 E(VDW )=16.133 E(ELEC)=98.586 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=2.406 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12449.563 E(kin)=9809.019 temperature=351.426 | | Etotal =-22258.582 grad(E)=28.770 E(BOND)=3349.623 E(ANGL)=2561.879 | | E(DIHE)=3944.500 E(IMPR)=493.224 E(VDW )=1301.766 E(ELEC)=-33993.190 | | E(HARM)=0.000 E(CDIH)=17.850 E(NCS )=0.000 E(NOE )=65.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=316.961 E(kin)=60.327 temperature=2.161 | | Etotal =285.755 grad(E)=0.292 E(BOND)=60.004 E(ANGL)=57.014 | | E(DIHE)=12.906 E(IMPR)=32.162 E(VDW )=67.334 E(ELEC)=198.122 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=8.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.02883 -0.00312 -0.01640 ang. mom. [amu A/ps] : 82469.15309-167775.52498-222114.11087 kin. ener. [Kcal/mol] : 0.62074 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-13198.645 E(kin)=9092.615 temperature=325.759 | | Etotal =-22291.260 grad(E)=28.883 E(BOND)=3309.492 E(ANGL)=2627.958 | | E(DIHE)=3968.456 E(IMPR)=692.181 E(VDW )=1401.490 E(ELEC)=-34377.649 | | E(HARM)=0.000 E(CDIH)=18.142 E(NCS )=0.000 E(NOE )=68.672 | | 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 1152097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14115.792 E(kin)=9130.766 temperature=327.126 | | Etotal =-23246.558 grad(E)=27.674 E(BOND)=3123.824 E(ANGL)=2398.129 | | E(DIHE)=3950.888 E(IMPR)=480.014 E(VDW )=1488.335 E(ELEC)=-34768.761 | | E(HARM)=0.000 E(CDIH)=19.609 E(NCS )=0.000 E(NOE )=61.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13736.010 E(kin)=9184.086 temperature=329.036 | | Etotal =-22920.097 grad(E)=28.121 E(BOND)=3223.252 E(ANGL)=2436.783 | | E(DIHE)=3970.085 E(IMPR)=503.794 E(VDW )=1439.565 E(ELEC)=-34573.269 | | E(HARM)=0.000 E(CDIH)=20.348 E(NCS )=0.000 E(NOE )=59.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=273.167 E(kin)=77.485 temperature=2.776 | | Etotal =247.449 grad(E)=0.332 E(BOND)=65.946 E(ANGL)=69.283 | | E(DIHE)=12.312 E(IMPR)=41.198 E(VDW )=38.241 E(ELEC)=123.580 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=3.948 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1154178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14308.849 E(kin)=8988.173 temperature=322.017 | | Etotal =-23297.022 grad(E)=27.723 E(BOND)=3258.193 E(ANGL)=2413.334 | | E(DIHE)=3937.361 E(IMPR)=470.274 E(VDW )=1436.774 E(ELEC)=-34891.370 | | E(HARM)=0.000 E(CDIH)=18.220 E(NCS )=0.000 E(NOE )=60.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14230.931 E(kin)=9090.563 temperature=325.686 | | Etotal =-23321.494 grad(E)=27.760 E(BOND)=3178.859 E(ANGL)=2388.847 | | E(DIHE)=3945.556 E(IMPR)=468.034 E(VDW )=1451.868 E(ELEC)=-34841.421 | | E(HARM)=0.000 E(CDIH)=18.509 E(NCS )=0.000 E(NOE )=68.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.943 E(kin)=54.737 temperature=1.961 | | Etotal =78.090 grad(E)=0.180 E(BOND)=47.827 E(ANGL)=34.098 | | E(DIHE)=14.146 E(IMPR)=10.672 E(VDW )=30.072 E(ELEC)=61.496 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=9.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13983.471 E(kin)=9137.325 temperature=327.361 | | Etotal =-23120.795 grad(E)=27.940 E(BOND)=3201.056 E(ANGL)=2412.815 | | E(DIHE)=3957.821 E(IMPR)=485.914 E(VDW )=1445.717 E(ELEC)=-34707.345 | | E(HARM)=0.000 E(CDIH)=19.429 E(NCS )=0.000 E(NOE )=63.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=317.470 E(kin)=81.772 temperature=2.930 | | Etotal =271.927 grad(E)=0.322 E(BOND)=61.732 E(ANGL)=59.631 | | E(DIHE)=18.063 E(IMPR)=35.004 E(VDW )=34.946 E(ELEC)=165.841 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1158006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14381.870 E(kin)=9106.762 temperature=326.266 | | Etotal =-23488.632 grad(E)=27.651 E(BOND)=3194.619 E(ANGL)=2367.449 | | E(DIHE)=3965.651 E(IMPR)=447.830 E(VDW )=1602.586 E(ELEC)=-35157.489 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=75.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14328.549 E(kin)=9084.003 temperature=325.451 | | Etotal =-23412.552 grad(E)=27.701 E(BOND)=3165.758 E(ANGL)=2392.433 | | E(DIHE)=3959.477 E(IMPR)=465.459 E(VDW )=1528.983 E(ELEC)=-35006.342 | | E(HARM)=0.000 E(CDIH)=17.446 E(NCS )=0.000 E(NOE )=64.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.126 E(kin)=40.938 temperature=1.467 | | Etotal =46.995 grad(E)=0.117 E(BOND)=31.784 E(ANGL)=29.798 | | E(DIHE)=11.662 E(IMPR)=17.730 E(VDW )=60.312 E(ELEC)=68.126 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=4.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14098.497 E(kin)=9119.551 temperature=326.724 | | Etotal =-23218.048 grad(E)=27.860 E(BOND)=3189.290 E(ANGL)=2406.021 | | E(DIHE)=3958.373 E(IMPR)=479.096 E(VDW )=1473.472 E(ELEC)=-34807.011 | | E(HARM)=0.000 E(CDIH)=18.768 E(NCS )=0.000 E(NOE )=63.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=306.372 E(kin)=75.155 temperature=2.693 | | Etotal =262.580 grad(E)=0.294 E(BOND)=56.162 E(ANGL)=52.525 | | E(DIHE)=16.231 E(IMPR)=31.853 E(VDW )=59.728 E(ELEC)=199.372 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=7.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1161151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14562.322 E(kin)=9039.542 temperature=323.858 | | Etotal =-23601.864 grad(E)=27.523 E(BOND)=3174.828 E(ANGL)=2355.236 | | E(DIHE)=3990.870 E(IMPR)=453.429 E(VDW )=1712.957 E(ELEC)=-35352.912 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=52.902 | | 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)=-14517.641 E(kin)=9091.467 temperature=325.718 | | Etotal =-23609.107 grad(E)=27.545 E(BOND)=3154.430 E(ANGL)=2343.903 | | E(DIHE)=3976.984 E(IMPR)=479.255 E(VDW )=1659.028 E(ELEC)=-35301.223 | | E(HARM)=0.000 E(CDIH)=15.275 E(NCS )=0.000 E(NOE )=63.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.500 E(kin)=46.843 temperature=1.678 | | Etotal =63.815 grad(E)=0.141 E(BOND)=42.592 E(ANGL)=23.407 | | E(DIHE)=10.550 E(IMPR)=14.969 E(VDW )=29.790 E(ELEC)=86.962 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=6.797 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14203.283 E(kin)=9112.530 temperature=326.473 | | Etotal =-23315.813 grad(E)=27.781 E(BOND)=3180.575 E(ANGL)=2390.491 | | E(DIHE)=3963.025 E(IMPR)=479.136 E(VDW )=1519.861 E(ELEC)=-34930.564 | | E(HARM)=0.000 E(CDIH)=17.895 E(NCS )=0.000 E(NOE )=63.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=323.127 E(kin)=70.233 temperature=2.516 | | Etotal =285.313 grad(E)=0.298 E(BOND)=55.199 E(ANGL)=54.126 | | E(DIHE)=17.040 E(IMPR)=28.583 E(VDW )=96.712 E(ELEC)=278.385 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=7.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.01196 0.00040 -0.00971 ang. mom. [amu A/ps] :-129532.50797-298179.77332 85508.33018 kin. ener. [Kcal/mol] : 0.13283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-14940.048 E(kin)=8464.809 temperature=303.267 | | Etotal =-23404.857 grad(E)=27.625 E(BOND)=3127.965 E(ANGL)=2421.738 | | E(DIHE)=3990.870 E(IMPR)=630.797 E(VDW )=1712.957 E(ELEC)=-35352.912 | | E(HARM)=0.000 E(CDIH)=10.827 E(NCS )=0.000 E(NOE )=52.902 | | 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 1165616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15861.271 E(kin)=8380.385 temperature=300.242 | | Etotal =-24241.656 grad(E)=26.658 E(BOND)=3055.705 E(ANGL)=2244.086 | | E(DIHE)=3963.505 E(IMPR)=445.483 E(VDW )=1658.191 E(ELEC)=-35690.084 | | E(HARM)=0.000 E(CDIH)=13.494 E(NCS )=0.000 E(NOE )=67.963 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15526.363 E(kin)=8484.047 temperature=303.956 | | Etotal =-24010.410 grad(E)=26.852 E(BOND)=3044.529 E(ANGL)=2273.492 | | E(DIHE)=3988.315 E(IMPR)=466.137 E(VDW )=1658.267 E(ELEC)=-35518.739 | | E(HARM)=0.000 E(CDIH)=16.969 E(NCS )=0.000 E(NOE )=60.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=290.914 E(kin)=63.484 temperature=2.274 | | Etotal =242.284 grad(E)=0.250 E(BOND)=38.855 E(ANGL)=58.287 | | E(DIHE)=9.713 E(IMPR)=36.641 E(VDW )=31.385 E(ELEC)=110.287 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16093.481 E(kin)=8430.604 temperature=302.041 | | Etotal =-24524.085 grad(E)=26.102 E(BOND)=2944.050 E(ANGL)=2193.250 | | E(DIHE)=3947.552 E(IMPR)=455.234 E(VDW )=1648.194 E(ELEC)=-35782.065 | | E(HARM)=0.000 E(CDIH)=9.628 E(NCS )=0.000 E(NOE )=60.070 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16002.858 E(kin)=8402.579 temperature=301.037 | | Etotal =-24405.437 grad(E)=26.475 E(BOND)=2997.338 E(ANGL)=2216.006 | | E(DIHE)=3967.538 E(IMPR)=437.890 E(VDW )=1598.650 E(ELEC)=-35701.597 | | E(HARM)=0.000 E(CDIH)=14.469 E(NCS )=0.000 E(NOE )=64.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.716 E(kin)=41.643 temperature=1.492 | | Etotal =57.178 grad(E)=0.160 E(BOND)=31.119 E(ANGL)=36.310 | | E(DIHE)=13.347 E(IMPR)=16.931 E(VDW )=31.365 E(ELEC)=64.658 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15764.611 E(kin)=8443.313 temperature=302.497 | | Etotal =-24207.924 grad(E)=26.664 E(BOND)=3020.934 E(ANGL)=2244.749 | | E(DIHE)=3977.927 E(IMPR)=452.014 E(VDW )=1628.458 E(ELEC)=-35610.168 | | E(HARM)=0.000 E(CDIH)=15.719 E(NCS )=0.000 E(NOE )=62.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=317.400 E(kin)=67.390 temperature=2.414 | | Etotal =264.570 grad(E)=0.282 E(BOND)=42.377 E(ANGL)=56.428 | | E(DIHE)=15.625 E(IMPR)=31.844 E(VDW )=43.277 E(ELEC)=128.574 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1169203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16149.313 E(kin)=8312.486 temperature=297.810 | | Etotal =-24461.799 grad(E)=26.524 E(BOND)=2992.146 E(ANGL)=2187.192 | | E(DIHE)=3971.694 E(IMPR)=443.359 E(VDW )=1682.507 E(ELEC)=-35817.745 | | E(HARM)=0.000 E(CDIH)=20.103 E(NCS )=0.000 E(NOE )=58.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16135.439 E(kin)=8378.611 temperature=300.179 | | Etotal =-24514.050 grad(E)=26.366 E(BOND)=2986.678 E(ANGL)=2176.822 | | E(DIHE)=3967.668 E(IMPR)=442.679 E(VDW )=1678.638 E(ELEC)=-35852.961 | | E(HARM)=0.000 E(CDIH)=18.683 E(NCS )=0.000 E(NOE )=67.744 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.900 E(kin)=30.834 temperature=1.105 | | Etotal =38.403 grad(E)=0.095 E(BOND)=33.891 E(ANGL)=25.530 | | E(DIHE)=9.248 E(IMPR)=11.959 E(VDW )=20.620 E(ELEC)=44.237 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15888.220 E(kin)=8421.746 temperature=301.724 | | Etotal =-24309.966 grad(E)=26.564 E(BOND)=3009.515 E(ANGL)=2222.107 | | E(DIHE)=3974.507 E(IMPR)=448.902 E(VDW )=1645.185 E(ELEC)=-35691.099 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=64.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=313.048 E(kin)=65.382 temperature=2.342 | | Etotal =260.733 grad(E)=0.275 E(BOND)=42.905 E(ANGL)=58.011 | | E(DIHE)=14.651 E(IMPR)=27.260 E(VDW )=44.158 E(ELEC)=157.394 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=5.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1173864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16205.409 E(kin)=8390.164 temperature=300.593 | | Etotal =-24595.572 grad(E)=26.376 E(BOND)=2990.919 E(ANGL)=2128.114 | | E(DIHE)=3982.670 E(IMPR)=431.430 E(VDW )=1701.362 E(ELEC)=-35922.280 | | E(HARM)=0.000 E(CDIH)=19.988 E(NCS )=0.000 E(NOE )=72.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16149.924 E(kin)=8383.145 temperature=300.341 | | Etotal =-24533.070 grad(E)=26.345 E(BOND)=2978.994 E(ANGL)=2189.687 | | E(DIHE)=3980.591 E(IMPR)=443.099 E(VDW )=1682.073 E(ELEC)=-35888.333 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=64.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.598 E(kin)=35.920 temperature=1.287 | | Etotal =54.454 grad(E)=0.140 E(BOND)=35.314 E(ANGL)=31.299 | | E(DIHE)=8.570 E(IMPR)=15.170 E(VDW )=22.290 E(ELEC)=76.097 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=2.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15953.646 E(kin)=8412.096 temperature=301.378 | | Etotal =-24365.742 grad(E)=26.510 E(BOND)=3001.885 E(ANGL)=2214.002 | | E(DIHE)=3976.028 E(IMPR)=447.451 E(VDW )=1654.407 E(ELEC)=-35740.407 | | E(HARM)=0.000 E(CDIH)=16.668 E(NCS )=0.000 E(NOE )=64.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=294.408 E(kin)=61.710 temperature=2.211 | | Etotal =247.104 grad(E)=0.266 E(BOND)=43.210 E(ANGL)=54.461 | | E(DIHE)=13.649 E(IMPR)=24.923 E(VDW )=42.916 E(ELEC)=165.292 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=5.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.00726 -0.01149 -0.01155 ang. mom. [amu A/ps] : 74802.32068 451803.09531 68220.73882 kin. ener. [Kcal/mol] : 0.17797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-16887.865 E(kin)=7549.535 temperature=270.476 | | Etotal =-24437.400 grad(E)=26.580 E(BOND)=2944.716 E(ANGL)=2192.251 | | E(DIHE)=3982.670 E(IMPR)=571.667 E(VDW )=1701.362 E(ELEC)=-35922.280 | | E(HARM)=0.000 E(CDIH)=19.988 E(NCS )=0.000 E(NOE )=72.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1178594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17490.091 E(kin)=7699.617 temperature=275.852 | | Etotal =-25189.709 grad(E)=25.545 E(BOND)=2787.861 E(ANGL)=2028.768 | | E(DIHE)=3967.996 E(IMPR)=454.297 E(VDW )=1760.449 E(ELEC)=-36271.653 | | E(HARM)=0.000 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=65.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17286.875 E(kin)=7750.868 temperature=277.689 | | Etotal =-25037.743 grad(E)=25.906 E(BOND)=2858.079 E(ANGL)=2068.452 | | E(DIHE)=3980.924 E(IMPR)=443.875 E(VDW )=1698.911 E(ELEC)=-36169.470 | | E(HARM)=0.000 E(CDIH)=17.557 E(NCS )=0.000 E(NOE )=63.929 | | 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)=207.374 E(kin)=72.888 temperature=2.611 | | Etotal =171.249 grad(E)=0.225 E(BOND)=40.342 E(ANGL)=50.243 | | E(DIHE)=6.981 E(IMPR)=28.887 E(VDW )=34.600 E(ELEC)=109.944 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=3.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1179136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17813.904 E(kin)=7716.369 temperature=276.453 | | Etotal =-25530.273 grad(E)=25.446 E(BOND)=2801.718 E(ANGL)=2046.337 | | E(DIHE)=3960.484 E(IMPR)=420.238 E(VDW )=1666.558 E(ELEC)=-36496.834 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=53.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17655.412 E(kin)=7716.684 temperature=276.464 | | Etotal =-25372.096 grad(E)=25.645 E(BOND)=2827.693 E(ANGL)=2008.153 | | E(DIHE)=3975.852 E(IMPR)=429.931 E(VDW )=1716.171 E(ELEC)=-36412.239 | | E(HARM)=0.000 E(CDIH)=17.623 E(NCS )=0.000 E(NOE )=64.720 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.972 E(kin)=35.007 temperature=1.254 | | Etotal =101.457 grad(E)=0.171 E(BOND)=35.511 E(ANGL)=24.672 | | E(DIHE)=7.923 E(IMPR)=11.732 E(VDW )=36.592 E(ELEC)=52.920 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=5.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17471.144 E(kin)=7733.776 temperature=277.076 | | Etotal =-25204.920 grad(E)=25.775 E(BOND)=2842.886 E(ANGL)=2038.302 | | E(DIHE)=3978.388 E(IMPR)=436.903 E(VDW )=1707.541 E(ELEC)=-36290.855 | | E(HARM)=0.000 E(CDIH)=17.590 E(NCS )=0.000 E(NOE )=64.325 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.672 E(kin)=59.676 temperature=2.138 | | Etotal =218.536 grad(E)=0.238 E(BOND)=40.927 E(ANGL)=49.755 | | E(DIHE)=7.885 E(IMPR)=23.123 E(VDW )=36.641 E(ELEC)=148.924 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17829.894 E(kin)=7686.257 temperature=275.374 | | Etotal =-25516.151 grad(E)=25.343 E(BOND)=2823.843 E(ANGL)=2047.977 | | E(DIHE)=3979.009 E(IMPR)=408.343 E(VDW )=1813.187 E(ELEC)=-36666.543 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=64.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17831.805 E(kin)=7676.783 temperature=275.034 | | Etotal =-25508.588 grad(E)=25.498 E(BOND)=2821.471 E(ANGL)=2023.949 | | E(DIHE)=3972.148 E(IMPR)=416.447 E(VDW )=1805.536 E(ELEC)=-36624.089 | | E(HARM)=0.000 E(CDIH)=14.881 E(NCS )=0.000 E(NOE )=61.069 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.212 E(kin)=24.406 temperature=0.874 | | Etotal =27.177 grad(E)=0.090 E(BOND)=29.206 E(ANGL)=24.484 | | E(DIHE)=9.831 E(IMPR)=16.861 E(VDW )=42.259 E(ELEC)=52.448 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=3.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17591.364 E(kin)=7714.778 temperature=276.396 | | Etotal =-25306.142 grad(E)=25.683 E(BOND)=2835.748 E(ANGL)=2033.518 | | E(DIHE)=3976.308 E(IMPR)=430.084 E(VDW )=1740.206 E(ELEC)=-36401.933 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=63.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=263.116 E(kin)=57.398 temperature=2.056 | | Etotal =229.296 grad(E)=0.240 E(BOND)=38.768 E(ANGL)=43.543 | | E(DIHE)=9.073 E(IMPR)=23.328 E(VDW )=60.202 E(ELEC)=200.946 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=4.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1185702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1187002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17968.454 E(kin)=7692.246 temperature=275.588 | | Etotal =-25660.701 grad(E)=25.385 E(BOND)=2841.068 E(ANGL)=2017.718 | | E(DIHE)=3953.583 E(IMPR)=450.313 E(VDW )=1884.151 E(ELEC)=-36884.298 | | E(HARM)=0.000 E(CDIH)=13.215 E(NCS )=0.000 E(NOE )=63.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17890.535 E(kin)=7693.460 temperature=275.632 | | Etotal =-25583.995 grad(E)=25.440 E(BOND)=2817.822 E(ANGL)=2005.310 | | E(DIHE)=3964.743 E(IMPR)=422.244 E(VDW )=1855.294 E(ELEC)=-36727.152 | | E(HARM)=0.000 E(CDIH)=15.009 E(NCS )=0.000 E(NOE )=62.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.874 E(kin)=25.801 temperature=0.924 | | Etotal =60.903 grad(E)=0.117 E(BOND)=23.631 E(ANGL)=32.238 | | E(DIHE)=6.138 E(IMPR)=16.608 E(VDW )=18.767 E(ELEC)=62.272 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=3.760 | | 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)=-17666.157 E(kin)=7709.449 temperature=276.205 | | Etotal =-25375.606 grad(E)=25.622 E(BOND)=2831.266 E(ANGL)=2026.466 | | E(DIHE)=3973.417 E(IMPR)=428.124 E(VDW )=1768.978 E(ELEC)=-36483.237 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=63.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=263.496 E(kin)=52.178 temperature=1.869 | | Etotal =234.170 grad(E)=0.240 E(BOND)=36.429 E(ANGL)=42.790 | | E(DIHE)=9.810 E(IMPR)=22.105 E(VDW )=72.731 E(ELEC)=226.020 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=4.302 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.00653 -0.01606 -0.04263 ang. mom. [amu A/ps] : 9822.87032 447387.38482 25746.53062 kin. ener. [Kcal/mol] : 1.18511 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-18502.357 E(kin)=6993.926 temperature=250.570 | | Etotal =-25496.283 grad(E)=25.791 E(BOND)=2802.774 E(ANGL)=2077.130 | | E(DIHE)=3953.583 E(IMPR)=593.614 E(VDW )=1884.151 E(ELEC)=-36884.298 | | E(HARM)=0.000 E(CDIH)=13.215 E(NCS )=0.000 E(NOE )=63.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19212.642 E(kin)=6985.538 temperature=250.269 | | Etotal =-26198.179 grad(E)=24.857 E(BOND)=2749.206 E(ANGL)=1907.812 | | E(DIHE)=3953.522 E(IMPR)=445.173 E(VDW )=1777.826 E(ELEC)=-37103.289 | | E(HARM)=0.000 E(CDIH)=14.191 E(NCS )=0.000 E(NOE )=57.381 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18954.764 E(kin)=7064.079 temperature=253.083 | | Etotal =-26018.843 grad(E)=24.857 E(BOND)=2740.542 E(ANGL)=1917.577 | | E(DIHE)=3962.672 E(IMPR)=433.430 E(VDW )=1788.808 E(ELEC)=-36934.906 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=57.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.982 E(kin)=60.057 temperature=2.152 | | Etotal =186.514 grad(E)=0.296 E(BOND)=41.992 E(ANGL)=51.709 | | E(DIHE)=8.455 E(IMPR)=29.248 E(VDW )=42.801 E(ELEC)=81.263 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=4.166 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1189735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19461.539 E(kin)=7043.014 temperature=252.328 | | Etotal =-26504.553 grad(E)=24.209 E(BOND)=2739.980 E(ANGL)=1856.136 | | E(DIHE)=3958.234 E(IMPR)=403.296 E(VDW )=1970.025 E(ELEC)=-37506.771 | | E(HARM)=0.000 E(CDIH)=7.731 E(NCS )=0.000 E(NOE )=66.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19368.580 E(kin)=7009.688 temperature=251.135 | | Etotal =-26378.268 grad(E)=24.472 E(BOND)=2691.606 E(ANGL)=1870.491 | | E(DIHE)=3968.617 E(IMPR)=406.284 E(VDW )=1850.892 E(ELEC)=-37240.005 | | E(HARM)=0.000 E(CDIH)=14.564 E(NCS )=0.000 E(NOE )=59.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.992 E(kin)=47.586 temperature=1.705 | | Etotal =77.191 grad(E)=0.314 E(BOND)=34.490 E(ANGL)=38.021 | | E(DIHE)=8.380 E(IMPR)=15.969 E(VDW )=69.308 E(ELEC)=145.246 | | E(HARM)=0.000 E(CDIH)=3.221 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19161.672 E(kin)=7036.884 temperature=252.109 | | Etotal =-26198.555 grad(E)=24.665 E(BOND)=2716.074 E(ANGL)=1894.034 | | E(DIHE)=3965.645 E(IMPR)=419.857 E(VDW )=1819.850 E(ELEC)=-37087.455 | | E(HARM)=0.000 E(CDIH)=15.019 E(NCS )=0.000 E(NOE )=58.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.233 E(kin)=60.624 temperature=2.172 | | Etotal =229.498 grad(E)=0.361 E(BOND)=45.554 E(ANGL)=51.127 | | E(DIHE)=8.927 E(IMPR)=27.193 E(VDW )=65.432 E(ELEC)=192.669 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=4.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1190495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19603.607 E(kin)=7026.584 temperature=251.740 | | Etotal =-26630.191 grad(E)=23.983 E(BOND)=2657.544 E(ANGL)=1819.659 | | E(DIHE)=3957.079 E(IMPR)=419.148 E(VDW )=2004.677 E(ELEC)=-37574.985 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=75.048 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19539.469 E(kin)=6994.030 temperature=250.574 | | Etotal =-26533.499 grad(E)=24.323 E(BOND)=2685.641 E(ANGL)=1844.232 | | E(DIHE)=3957.458 E(IMPR)=399.918 E(VDW )=1982.394 E(ELEC)=-37490.788 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=72.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.441 E(kin)=35.540 temperature=1.273 | | Etotal =54.171 grad(E)=0.237 E(BOND)=35.113 E(ANGL)=38.197 | | E(DIHE)=8.966 E(IMPR)=19.359 E(VDW )=28.104 E(ELEC)=59.628 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=4.579 | | 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)=-19287.604 E(kin)=7022.599 temperature=251.597 | | Etotal =-26310.203 grad(E)=24.551 E(BOND)=2705.930 E(ANGL)=1877.433 | | E(DIHE)=3962.916 E(IMPR)=413.211 E(VDW )=1874.032 E(ELEC)=-37221.900 | | E(HARM)=0.000 E(CDIH)=15.142 E(NCS )=0.000 E(NOE )=63.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=280.730 E(kin)=57.265 temperature=2.052 | | Etotal =247.026 grad(E)=0.363 E(BOND)=44.724 E(ANGL)=52.727 | | E(DIHE)=9.737 E(IMPR)=26.575 E(VDW )=94.809 E(ELEC)=249.165 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1193706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19735.083 E(kin)=7054.289 temperature=252.732 | | Etotal =-26789.373 grad(E)=23.950 E(BOND)=2616.385 E(ANGL)=1841.130 | | E(DIHE)=3955.181 E(IMPR)=400.121 E(VDW )=1955.438 E(ELEC)=-37645.222 | | E(HARM)=0.000 E(CDIH)=17.949 E(NCS )=0.000 E(NOE )=69.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19624.473 E(kin)=6995.732 temperature=250.635 | | Etotal =-26620.205 grad(E)=24.231 E(BOND)=2681.844 E(ANGL)=1861.568 | | E(DIHE)=3957.055 E(IMPR)=400.018 E(VDW )=1967.518 E(ELEC)=-37570.493 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=67.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.318 E(kin)=40.102 temperature=1.437 | | Etotal =67.553 grad(E)=0.204 E(BOND)=30.820 E(ANGL)=27.912 | | E(DIHE)=8.669 E(IMPR)=9.720 E(VDW )=14.247 E(ELEC)=68.319 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=6.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19371.821 E(kin)=7015.882 temperature=251.356 | | Etotal =-26387.704 grad(E)=24.471 E(BOND)=2699.908 E(ANGL)=1873.467 | | E(DIHE)=3961.451 E(IMPR)=409.912 E(VDW )=1897.403 E(ELEC)=-37309.048 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=64.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=284.135 E(kin)=54.744 temperature=1.961 | | Etotal =254.806 grad(E)=0.358 E(BOND)=42.970 E(ANGL)=48.240 | | E(DIHE)=9.815 E(IMPR)=24.206 E(VDW )=91.821 E(ELEC)=265.545 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=7.822 | | 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] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.01362 0.00976 -0.00482 ang. mom. [amu A/ps] : 39066.89806-215726.80191 326509.37958 kin. ener. [Kcal/mol] : 0.17008 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-20331.848 E(kin)=6305.850 temperature=225.918 | | Etotal =-26637.698 grad(E)=24.488 E(BOND)=2580.793 E(ANGL)=1901.980 | | E(DIHE)=3955.181 E(IMPR)=526.537 E(VDW )=1955.438 E(ELEC)=-37645.222 | | E(HARM)=0.000 E(CDIH)=17.949 E(NCS )=0.000 E(NOE )=69.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1195524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21060.207 E(kin)=6364.628 temperature=228.024 | | Etotal =-27424.835 grad(E)=23.526 E(BOND)=2518.382 E(ANGL)=1736.993 | | E(DIHE)=3952.148 E(IMPR)=372.275 E(VDW )=1938.378 E(ELEC)=-38040.696 | | E(HARM)=0.000 E(CDIH)=15.625 E(NCS )=0.000 E(NOE )=82.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20770.841 E(kin)=6370.358 temperature=228.229 | | Etotal =-27141.199 grad(E)=23.968 E(BOND)=2573.249 E(ANGL)=1789.209 | | E(DIHE)=3960.928 E(IMPR)=406.896 E(VDW )=1908.662 E(ELEC)=-37864.947 | | E(HARM)=0.000 E(CDIH)=15.283 E(NCS )=0.000 E(NOE )=69.520 | | 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)=233.127 E(kin)=52.245 temperature=1.872 | | Etotal =205.411 grad(E)=0.291 E(BOND)=39.586 E(ANGL)=48.757 | | E(DIHE)=8.626 E(IMPR)=28.551 E(VDW )=24.234 E(ELEC)=109.470 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=8.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21264.177 E(kin)=6276.839 temperature=224.879 | | Etotal =-27541.016 grad(E)=23.391 E(BOND)=2598.676 E(ANGL)=1752.291 | | E(DIHE)=3949.624 E(IMPR)=367.185 E(VDW )=2040.707 E(ELEC)=-38328.460 | | E(HARM)=0.000 E(CDIH)=16.959 E(NCS )=0.000 E(NOE )=62.003 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21175.576 E(kin)=6302.802 temperature=225.809 | | Etotal =-27478.378 grad(E)=23.592 E(BOND)=2535.680 E(ANGL)=1746.913 | | E(DIHE)=3948.999 E(IMPR)=390.067 E(VDW )=2020.825 E(ELEC)=-38205.535 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=68.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.244 E(kin)=35.518 temperature=1.273 | | Etotal =61.336 grad(E)=0.167 E(BOND)=36.580 E(ANGL)=30.945 | | E(DIHE)=8.116 E(IMPR)=11.139 E(VDW )=32.662 E(ELEC)=72.570 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20973.208 E(kin)=6336.580 temperature=227.019 | | Etotal =-27309.789 grad(E)=23.780 E(BOND)=2554.465 E(ANGL)=1768.061 | | E(DIHE)=3954.964 E(IMPR)=398.482 E(VDW )=1964.744 E(ELEC)=-38035.241 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=68.809 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.131 E(kin)=56.004 temperature=2.006 | | Etotal =226.717 grad(E)=0.303 E(BOND)=42.490 E(ANGL)=45.986 | | E(DIHE)=10.282 E(IMPR)=23.247 E(VDW )=63.025 E(ELEC)=193.972 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=7.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1201459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21409.592 E(kin)=6272.587 temperature=224.727 | | Etotal =-27682.179 grad(E)=23.522 E(BOND)=2490.304 E(ANGL)=1758.124 | | E(DIHE)=3961.793 E(IMPR)=384.975 E(VDW )=2135.301 E(ELEC)=-38488.947 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=61.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21325.668 E(kin)=6299.295 temperature=225.683 | | Etotal =-27624.963 grad(E)=23.465 E(BOND)=2526.009 E(ANGL)=1750.087 | | E(DIHE)=3955.157 E(IMPR)=383.197 E(VDW )=2112.219 E(ELEC)=-38426.868 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=60.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.371 E(kin)=30.675 temperature=1.099 | | Etotal =65.019 grad(E)=0.144 E(BOND)=26.667 E(ANGL)=28.732 | | E(DIHE)=10.240 E(IMPR)=10.883 E(VDW )=35.994 E(ELEC)=77.396 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=5.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21090.695 E(kin)=6324.152 temperature=226.574 | | Etotal =-27414.847 grad(E)=23.675 E(BOND)=2544.980 E(ANGL)=1762.069 | | E(DIHE)=3955.028 E(IMPR)=393.387 E(VDW )=2013.902 E(ELEC)=-38165.783 | | E(HARM)=0.000 E(CDIH)=15.416 E(NCS )=0.000 E(NOE )=66.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.182 E(kin)=52.092 temperature=1.866 | | Etotal =240.313 grad(E)=0.300 E(BOND)=40.256 E(ANGL)=41.914 | | E(DIHE)=10.268 E(IMPR)=21.253 E(VDW )=88.955 E(ELEC)=247.311 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=7.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1207248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21367.823 E(kin)=6300.876 temperature=225.740 | | Etotal =-27668.699 grad(E)=23.538 E(BOND)=2552.261 E(ANGL)=1764.638 | | E(DIHE)=3979.717 E(IMPR)=382.837 E(VDW )=2306.740 E(ELEC)=-38733.165 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=68.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21387.312 E(kin)=6275.852 temperature=224.844 | | Etotal =-27663.164 grad(E)=23.379 E(BOND)=2522.326 E(ANGL)=1740.072 | | E(DIHE)=3968.373 E(IMPR)=384.902 E(VDW )=2215.614 E(ELEC)=-38569.603 | | E(HARM)=0.000 E(CDIH)=15.617 E(NCS )=0.000 E(NOE )=59.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.218 E(kin)=29.331 temperature=1.051 | | Etotal =35.721 grad(E)=0.192 E(BOND)=36.833 E(ANGL)=32.120 | | E(DIHE)=9.524 E(IMPR)=11.436 E(VDW )=65.600 E(ELEC)=78.658 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=6.400 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21164.849 E(kin)=6312.077 temperature=226.141 | | Etotal =-27476.926 grad(E)=23.601 E(BOND)=2539.316 E(ANGL)=1756.570 | | E(DIHE)=3958.364 E(IMPR)=391.266 E(VDW )=2064.330 E(ELEC)=-38266.738 | | E(HARM)=0.000 E(CDIH)=15.466 E(NCS )=0.000 E(NOE )=64.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=270.188 E(kin)=51.843 temperature=1.857 | | Etotal =234.933 grad(E)=0.305 E(BOND)=40.630 E(ANGL)=40.819 | | E(DIHE)=11.625 E(IMPR)=19.620 E(VDW )=120.994 E(ELEC)=279.275 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=7.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.00094 -0.01380 -0.00224 ang. mom. [amu A/ps] :-120781.54842 34170.12703 313999.11305 kin. ener. [Kcal/mol] : 0.10980 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-22059.585 E(kin)=5558.387 temperature=199.139 | | Etotal =-27617.972 grad(E)=23.663 E(BOND)=2517.858 E(ANGL)=1822.205 | | E(DIHE)=3979.717 E(IMPR)=410.399 E(VDW )=2306.740 E(ELEC)=-38733.165 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=68.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22788.473 E(kin)=5614.053 temperature=201.133 | | Etotal =-28402.526 grad(E)=22.583 E(BOND)=2406.648 E(ANGL)=1607.400 | | E(DIHE)=3966.215 E(IMPR)=335.495 E(VDW )=2172.442 E(ELEC)=-38967.259 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=60.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22486.116 E(kin)=5671.905 temperature=203.206 | | Etotal =-28158.021 grad(E)=22.852 E(BOND)=2443.244 E(ANGL)=1640.558 | | E(DIHE)=3961.646 E(IMPR)=363.850 E(VDW )=2195.579 E(ELEC)=-38839.163 | | E(HARM)=0.000 E(CDIH)=15.428 E(NCS )=0.000 E(NOE )=60.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=230.652 E(kin)=47.559 temperature=1.704 | | Etotal =205.707 grad(E)=0.275 E(BOND)=43.423 E(ANGL)=41.308 | | E(DIHE)=6.002 E(IMPR)=13.767 E(VDW )=51.660 E(ELEC)=84.988 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=5.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1211697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22965.148 E(kin)=5592.504 temperature=200.361 | | Etotal =-28557.652 grad(E)=22.328 E(BOND)=2414.810 E(ANGL)=1600.095 | | E(DIHE)=3959.171 E(IMPR)=335.959 E(VDW )=2311.842 E(ELEC)=-39258.681 | | E(HARM)=0.000 E(CDIH)=15.714 E(NCS )=0.000 E(NOE )=63.437 | | 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)=-22891.518 E(kin)=5603.437 temperature=200.753 | | Etotal =-28494.955 grad(E)=22.436 E(BOND)=2414.766 E(ANGL)=1584.898 | | E(DIHE)=3960.025 E(IMPR)=340.175 E(VDW )=2276.322 E(ELEC)=-39147.692 | | E(HARM)=0.000 E(CDIH)=13.416 E(NCS )=0.000 E(NOE )=63.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.892 E(kin)=28.753 temperature=1.030 | | Etotal =50.998 grad(E)=0.124 E(BOND)=23.152 E(ANGL)=16.365 | | E(DIHE)=7.589 E(IMPR)=9.360 E(VDW )=66.472 E(ELEC)=104.068 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=2.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22688.817 E(kin)=5637.671 temperature=201.980 | | Etotal =-28326.488 grad(E)=22.644 E(BOND)=2429.005 E(ANGL)=1612.728 | | E(DIHE)=3960.835 E(IMPR)=352.012 E(VDW )=2235.950 E(ELEC)=-38993.427 | | E(HARM)=0.000 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=61.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=262.550 E(kin)=52.118 temperature=1.867 | | Etotal =225.475 grad(E)=0.298 E(BOND)=37.597 E(ANGL)=41.971 | | E(DIHE)=6.890 E(IMPR)=16.694 E(VDW )=71.927 E(ELEC)=181.174 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=4.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1213271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1214098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22999.959 E(kin)=5611.299 temperature=201.035 | | Etotal =-28611.258 grad(E)=22.465 E(BOND)=2415.908 E(ANGL)=1548.544 | | E(DIHE)=3958.389 E(IMPR)=333.034 E(VDW )=2323.428 E(ELEC)=-39266.348 | | E(HARM)=0.000 E(CDIH)=14.543 E(NCS )=0.000 E(NOE )=61.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22984.354 E(kin)=5587.934 temperature=200.198 | | Etotal =-28572.288 grad(E)=22.326 E(BOND)=2403.717 E(ANGL)=1568.088 | | E(DIHE)=3955.132 E(IMPR)=340.867 E(VDW )=2293.748 E(ELEC)=-39208.800 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=60.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.191 E(kin)=26.559 temperature=0.952 | | Etotal =31.255 grad(E)=0.149 E(BOND)=25.547 E(ANGL)=26.577 | | E(DIHE)=6.130 E(IMPR)=10.572 E(VDW )=14.604 E(ELEC)=26.399 | | E(HARM)=0.000 E(CDIH)=3.101 E(NCS )=0.000 E(NOE )=3.745 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-22787.330 E(kin)=5621.092 temperature=201.386 | | Etotal =-28408.421 grad(E)=22.538 E(BOND)=2420.576 E(ANGL)=1597.848 | | E(DIHE)=3958.934 E(IMPR)=348.297 E(VDW )=2255.216 E(ELEC)=-39065.218 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=61.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=255.857 E(kin)=50.948 temperature=1.825 | | Etotal =218.276 grad(E)=0.298 E(BOND)=36.084 E(ANGL)=43.043 | | E(DIHE)=7.169 E(IMPR)=15.832 E(VDW )=65.287 E(ELEC)=180.064 | | E(HARM)=0.000 E(CDIH)=3.045 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 | ------------------------------------------------------------------------------- NBONDS: found 1216180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1217515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23069.662 E(kin)=5599.046 temperature=200.596 | | Etotal =-28668.708 grad(E)=22.335 E(BOND)=2388.985 E(ANGL)=1600.658 | | E(DIHE)=3946.749 E(IMPR)=369.068 E(VDW )=2398.241 E(ELEC)=-39449.094 | | E(HARM)=0.000 E(CDIH)=17.602 E(NCS )=0.000 E(NOE )=59.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23027.331 E(kin)=5590.771 temperature=200.299 | | Etotal =-28618.102 grad(E)=22.287 E(BOND)=2402.480 E(ANGL)=1580.187 | | E(DIHE)=3957.832 E(IMPR)=344.428 E(VDW )=2352.278 E(ELEC)=-39324.294 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=56.421 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.786 E(kin)=29.754 temperature=1.066 | | Etotal =37.597 grad(E)=0.130 E(BOND)=28.257 E(ANGL)=19.244 | | E(DIHE)=6.439 E(IMPR)=11.261 E(VDW )=27.784 E(ELEC)=67.071 | | E(HARM)=0.000 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=2.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22847.330 E(kin)=5613.512 temperature=201.114 | | Etotal =-28460.841 grad(E)=22.475 E(BOND)=2416.052 E(ANGL)=1593.433 | | E(DIHE)=3958.659 E(IMPR)=347.330 E(VDW )=2279.482 E(ELEC)=-39129.987 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=60.342 | | 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)=244.939 E(kin)=48.379 temperature=1.733 | | Etotal =210.548 grad(E)=0.288 E(BOND)=35.179 E(ANGL)=39.250 | | E(DIHE)=7.010 E(IMPR)=14.916 E(VDW )=71.807 E(ELEC)=195.005 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=4.498 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.01855 -0.01782 0.01048 ang. mom. [amu A/ps] :-325813.06621 55906.50407-348777.48206 kin. ener. [Kcal/mol] : 0.43164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-23726.861 E(kin)=4903.027 temperature=175.660 | | Etotal =-28629.889 grad(E)=22.403 E(BOND)=2359.672 E(ANGL)=1654.980 | | E(DIHE)=3946.749 E(IMPR)=382.878 E(VDW )=2398.241 E(ELEC)=-39449.094 | | E(HARM)=0.000 E(CDIH)=17.602 E(NCS )=0.000 E(NOE )=59.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1218693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24491.065 E(kin)=4903.925 temperature=175.692 | | Etotal =-29394.989 grad(E)=21.127 E(BOND)=2286.132 E(ANGL)=1414.194 | | E(DIHE)=3948.015 E(IMPR)=321.291 E(VDW )=2386.648 E(ELEC)=-39825.108 | | E(HARM)=0.000 E(CDIH)=9.383 E(NCS )=0.000 E(NOE )=64.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24180.324 E(kin)=4977.964 temperature=178.344 | | Etotal =-29158.288 grad(E)=21.349 E(BOND)=2286.466 E(ANGL)=1465.665 | | E(DIHE)=3953.634 E(IMPR)=328.791 E(VDW )=2322.878 E(ELEC)=-39586.653 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=58.064 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=225.102 E(kin)=44.629 temperature=1.599 | | Etotal =196.906 grad(E)=0.336 E(BOND)=43.565 E(ANGL)=47.036 | | E(DIHE)=7.189 E(IMPR)=9.735 E(VDW )=29.000 E(ELEC)=147.107 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=4.563 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1219434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1220440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24631.841 E(kin)=4957.488 temperature=177.611 | | Etotal =-29589.329 grad(E)=20.658 E(BOND)=2288.037 E(ANGL)=1413.269 | | E(DIHE)=3961.752 E(IMPR)=305.062 E(VDW )=2466.060 E(ELEC)=-40094.412 | | E(HARM)=0.000 E(CDIH)=12.569 E(NCS )=0.000 E(NOE )=58.332 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24554.832 E(kin)=4902.176 temperature=175.629 | | Etotal =-29457.008 grad(E)=20.946 E(BOND)=2258.789 E(ANGL)=1420.447 | | E(DIHE)=3959.677 E(IMPR)=319.466 E(VDW )=2472.781 E(ELEC)=-39960.136 | | E(HARM)=0.000 E(CDIH)=12.314 E(NCS )=0.000 E(NOE )=59.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.023 E(kin)=33.411 temperature=1.197 | | Etotal =51.831 grad(E)=0.270 E(BOND)=37.246 E(ANGL)=27.837 | | E(DIHE)=5.521 E(IMPR)=8.440 E(VDW )=33.242 E(ELEC)=83.611 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=3.588 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24367.578 E(kin)=4940.070 temperature=176.987 | | Etotal =-29307.648 grad(E)=21.148 E(BOND)=2272.628 E(ANGL)=1443.056 | | E(DIHE)=3956.655 E(IMPR)=324.129 E(VDW )=2397.830 E(ELEC)=-39773.394 | | E(HARM)=0.000 E(CDIH)=12.591 E(NCS )=0.000 E(NOE )=58.858 | | 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 100 steps ----------------------- | E(kin)+E(total)=246.740 E(kin)=54.681 temperature=1.959 | | Etotal =207.455 grad(E)=0.365 E(BOND)=42.826 E(ANGL)=44.775 | | E(DIHE)=7.086 E(IMPR)=10.234 E(VDW )=81.184 E(ELEC)=221.784 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=4.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1221354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1222403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24685.877 E(kin)=4895.986 temperature=175.407 | | Etotal =-29581.864 grad(E)=20.604 E(BOND)=2255.804 E(ANGL)=1368.898 | | E(DIHE)=3961.325 E(IMPR)=308.714 E(VDW )=2545.787 E(ELEC)=-40098.520 | | E(HARM)=0.000 E(CDIH)=15.821 E(NCS )=0.000 E(NOE )=60.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24688.459 E(kin)=4889.342 temperature=175.169 | | Etotal =-29577.801 grad(E)=20.795 E(BOND)=2246.207 E(ANGL)=1405.176 | | E(DIHE)=3961.798 E(IMPR)=314.044 E(VDW )=2526.480 E(ELEC)=-40104.289 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=61.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.936 E(kin)=34.285 temperature=1.228 | | Etotal =35.115 grad(E)=0.239 E(BOND)=37.071 E(ANGL)=24.817 | | E(DIHE)=6.445 E(IMPR)=10.232 E(VDW )=24.409 E(ELEC)=36.938 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24474.538 E(kin)=4923.161 temperature=176.381 | | Etotal =-29397.699 grad(E)=21.030 E(BOND)=2263.821 E(ANGL)=1430.429 | | E(DIHE)=3958.369 E(IMPR)=320.767 E(VDW )=2440.713 E(ELEC)=-39883.693 | | E(HARM)=0.000 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=59.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.166 E(kin)=54.378 temperature=1.948 | | Etotal =212.888 grad(E)=0.368 E(BOND)=42.848 E(ANGL)=43.136 | | E(DIHE)=7.294 E(IMPR)=11.284 E(VDW )=90.942 E(ELEC)=239.955 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=4.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1224107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1225924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1227376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24688.175 E(kin)=4892.846 temperature=175.295 | | Etotal =-29581.021 grad(E)=20.744 E(BOND)=2243.572 E(ANGL)=1438.693 | | E(DIHE)=3967.901 E(IMPR)=327.073 E(VDW )=2593.303 E(ELEC)=-40218.575 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=57.658 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24699.355 E(kin)=4885.624 temperature=175.036 | | Etotal =-29584.979 grad(E)=20.771 E(BOND)=2250.881 E(ANGL)=1407.892 | | E(DIHE)=3968.033 E(IMPR)=322.517 E(VDW )=2552.141 E(ELEC)=-40155.446 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=58.210 | | 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)=11.503 E(kin)=21.228 temperature=0.761 | | Etotal =23.715 grad(E)=0.159 E(BOND)=38.754 E(ANGL)=21.293 | | E(DIHE)=6.308 E(IMPR)=14.724 E(VDW )=30.315 E(ELEC)=56.118 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=3.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24530.743 E(kin)=4913.777 temperature=176.045 | | Etotal =-29444.519 grad(E)=20.965 E(BOND)=2260.586 E(ANGL)=1424.795 | | E(DIHE)=3960.785 E(IMPR)=321.205 E(VDW )=2468.570 E(ELEC)=-39951.631 | | E(HARM)=0.000 E(CDIH)=11.908 E(NCS )=0.000 E(NOE )=59.263 | | 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 200 steps ----------------------- | E(kin)+E(total)=239.166 E(kin)=50.937 temperature=1.825 | | Etotal =201.762 grad(E)=0.347 E(BOND)=42.235 E(ANGL)=40.051 | | E(DIHE)=8.207 E(IMPR)=12.258 E(VDW )=93.598 E(ELEC)=240.453 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=3.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.00210 -0.00217 0.02555 ang. mom. [amu A/ps] : -86633.79904 201127.85104-184284.48606 kin. ener. [Kcal/mol] : 0.37049 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-25347.086 E(kin)=4188.312 temperature=150.054 | | Etotal =-29535.398 grad(E)=20.871 E(BOND)=2228.385 E(ANGL)=1488.294 | | E(DIHE)=3967.901 E(IMPR)=338.282 E(VDW )=2593.303 E(ELEC)=-40218.575 | | E(HARM)=0.000 E(CDIH)=9.354 E(NCS )=0.000 E(NOE )=57.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1228523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26146.280 E(kin)=4253.330 temperature=152.383 | | Etotal =-30399.610 grad(E)=19.378 E(BOND)=2104.538 E(ANGL)=1249.431 | | E(DIHE)=3953.537 E(IMPR)=287.156 E(VDW )=2626.896 E(ELEC)=-40687.964 | | E(HARM)=0.000 E(CDIH)=11.026 E(NCS )=0.000 E(NOE )=55.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25824.060 E(kin)=4285.418 temperature=153.533 | | Etotal =-30109.478 grad(E)=19.734 E(BOND)=2146.594 E(ANGL)=1303.815 | | E(DIHE)=3957.601 E(IMPR)=297.862 E(VDW )=2582.166 E(ELEC)=-40471.592 | | E(HARM)=0.000 E(CDIH)=13.889 E(NCS )=0.000 E(NOE )=60.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.113 E(kin)=43.535 temperature=1.560 | | Etotal =211.527 grad(E)=0.334 E(BOND)=41.646 E(ANGL)=41.742 | | E(DIHE)=6.162 E(IMPR)=14.184 E(VDW )=24.068 E(ELEC)=143.227 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1229771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26320.952 E(kin)=4235.417 temperature=151.741 | | Etotal =-30556.369 grad(E)=18.896 E(BOND)=2089.722 E(ANGL)=1219.717 | | E(DIHE)=3962.814 E(IMPR)=281.261 E(VDW )=2730.072 E(ELEC)=-40910.408 | | E(HARM)=0.000 E(CDIH)=11.813 E(NCS )=0.000 E(NOE )=58.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26222.451 E(kin)=4206.809 temperature=150.716 | | Etotal =-30429.260 grad(E)=19.292 E(BOND)=2112.994 E(ANGL)=1252.212 | | E(DIHE)=3958.275 E(IMPR)=282.826 E(VDW )=2709.007 E(ELEC)=-40813.091 | | E(HARM)=0.000 E(CDIH)=11.763 E(NCS )=0.000 E(NOE )=56.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.235 E(kin)=26.801 temperature=0.960 | | Etotal =58.483 grad(E)=0.210 E(BOND)=29.240 E(ANGL)=22.356 | | E(DIHE)=6.653 E(IMPR)=7.039 E(VDW )=31.811 E(ELEC)=72.376 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=1.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26023.255 E(kin)=4246.114 temperature=152.125 | | Etotal =-30269.369 grad(E)=19.513 E(BOND)=2129.794 E(ANGL)=1278.013 | | E(DIHE)=3957.938 E(IMPR)=290.344 E(VDW )=2645.587 E(ELEC)=-40642.341 | | E(HARM)=0.000 E(CDIH)=12.826 E(NCS )=0.000 E(NOE )=58.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.512 E(kin)=53.401 temperature=1.913 | | Etotal =222.816 grad(E)=0.356 E(BOND)=39.711 E(ANGL)=42.271 | | E(DIHE)=6.421 E(IMPR)=13.487 E(VDW )=69.410 E(ELEC)=205.016 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=3.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1230574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1231342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1232285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26358.914 E(kin)=4192.016 temperature=150.186 | | Etotal =-30550.930 grad(E)=19.117 E(BOND)=2091.379 E(ANGL)=1263.706 | | E(DIHE)=3952.926 E(IMPR)=279.406 E(VDW )=2694.750 E(ELEC)=-40901.631 | | E(HARM)=0.000 E(CDIH)=9.388 E(NCS )=0.000 E(NOE )=59.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26333.362 E(kin)=4190.853 temperature=150.145 | | Etotal =-30524.215 grad(E)=19.171 E(BOND)=2101.741 E(ANGL)=1246.745 | | E(DIHE)=3958.575 E(IMPR)=281.193 E(VDW )=2710.623 E(ELEC)=-40897.007 | | E(HARM)=0.000 E(CDIH)=11.416 E(NCS )=0.000 E(NOE )=62.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.856 E(kin)=22.449 temperature=0.804 | | Etotal =26.634 grad(E)=0.190 E(BOND)=36.403 E(ANGL)=21.583 | | E(DIHE)=9.508 E(IMPR)=9.832 E(VDW )=17.402 E(ELEC)=31.777 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=2.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26126.624 E(kin)=4227.693 temperature=151.465 | | Etotal =-30354.318 grad(E)=19.399 E(BOND)=2120.443 E(ANGL)=1267.591 | | E(DIHE)=3958.150 E(IMPR)=287.294 E(VDW )=2667.266 E(ELEC)=-40727.230 | | E(HARM)=0.000 E(CDIH)=12.356 E(NCS )=0.000 E(NOE )=59.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.872 E(kin)=52.418 temperature=1.878 | | Etotal =218.557 grad(E)=0.350 E(BOND)=40.840 E(ANGL)=39.544 | | E(DIHE)=7.597 E(IMPR)=13.118 E(VDW )=65.213 E(ELEC)=206.809 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1234067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26389.111 E(kin)=4125.312 temperature=147.797 | | Etotal =-30514.423 grad(E)=19.384 E(BOND)=2141.195 E(ANGL)=1260.686 | | E(DIHE)=3949.929 E(IMPR)=281.314 E(VDW )=2686.461 E(ELEC)=-40905.406 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=54.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26374.065 E(kin)=4189.819 temperature=150.108 | | Etotal =-30563.884 grad(E)=19.129 E(BOND)=2094.001 E(ANGL)=1253.617 | | E(DIHE)=3951.848 E(IMPR)=285.173 E(VDW )=2684.889 E(ELEC)=-40902.963 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=56.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.555 E(kin)=26.043 temperature=0.933 | | Etotal =27.433 grad(E)=0.162 E(BOND)=31.587 E(ANGL)=21.011 | | E(DIHE)=2.841 E(IMPR)=8.368 E(VDW )=16.288 E(ELEC)=29.678 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=2.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26188.484 E(kin)=4218.225 temperature=151.125 | | Etotal =-30406.709 grad(E)=19.331 E(BOND)=2113.832 E(ANGL)=1264.097 | | E(DIHE)=3956.575 E(IMPR)=286.763 E(VDW )=2671.671 E(ELEC)=-40771.163 | | E(HARM)=0.000 E(CDIH)=12.515 E(NCS )=0.000 E(NOE )=59.000 | | 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 200 steps ----------------------- | E(kin)+E(total)=250.120 E(kin)=49.993 temperature=1.791 | | Etotal =210.352 grad(E)=0.335 E(BOND)=40.391 E(ANGL)=36.329 | | E(DIHE)=7.263 E(IMPR)=12.142 E(VDW )=57.568 E(ELEC)=195.161 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.01475 0.00441 -0.02436 ang. mom. [amu A/ps] :-167107.61725 50456.01707-153191.24609 kin. ener. [Kcal/mol] : 0.46465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-26957.581 E(kin)=3503.767 temperature=125.529 | | Etotal =-30461.348 grad(E)=19.553 E(BOND)=2141.195 E(ANGL)=1306.318 | | E(DIHE)=3949.929 E(IMPR)=288.758 E(VDW )=2686.461 E(ELEC)=-40905.406 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=54.252 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1235506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1236145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27791.710 E(kin)=3529.277 temperature=126.443 | | Etotal =-31320.987 grad(E)=17.831 E(BOND)=1962.950 E(ANGL)=1139.485 | | E(DIHE)=3962.598 E(IMPR)=254.323 E(VDW )=2755.722 E(ELEC)=-41464.682 | | E(HARM)=0.000 E(CDIH)=12.128 E(NCS )=0.000 E(NOE )=56.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27454.539 E(kin)=3590.855 temperature=128.649 | | Etotal =-31045.394 grad(E)=18.263 E(BOND)=1995.004 E(ANGL)=1158.963 | | E(DIHE)=3957.151 E(IMPR)=266.561 E(VDW )=2683.154 E(ELEC)=-41175.385 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=57.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.444 E(kin)=46.468 temperature=1.665 | | Etotal =207.743 grad(E)=0.372 E(BOND)=41.988 E(ANGL)=41.318 | | E(DIHE)=4.279 E(IMPR)=10.671 E(VDW )=26.637 E(ELEC)=160.138 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=4.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1238011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27913.563 E(kin)=3505.857 temperature=125.604 | | Etotal =-31419.420 grad(E)=17.484 E(BOND)=1971.826 E(ANGL)=1087.479 | | E(DIHE)=3965.891 E(IMPR)=239.985 E(VDW )=2940.230 E(ELEC)=-41685.832 | | E(HARM)=0.000 E(CDIH)=9.671 E(NCS )=0.000 E(NOE )=51.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27867.396 E(kin)=3502.102 temperature=125.469 | | Etotal =-31369.498 grad(E)=17.778 E(BOND)=1957.924 E(ANGL)=1102.548 | | E(DIHE)=3961.166 E(IMPR)=254.410 E(VDW )=2858.890 E(ELEC)=-41571.721 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=56.588 | | 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)=32.974 E(kin)=26.768 temperature=0.959 | | Etotal =37.905 grad(E)=0.202 E(BOND)=38.130 E(ANGL)=24.467 | | E(DIHE)=5.569 E(IMPR)=9.236 E(VDW )=51.513 E(ELEC)=82.142 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=2.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27660.967 E(kin)=3546.479 temperature=127.059 | | Etotal =-31207.446 grad(E)=18.021 E(BOND)=1976.464 E(ANGL)=1130.756 | | E(DIHE)=3959.158 E(IMPR)=260.486 E(VDW )=2771.022 E(ELEC)=-41373.553 | | E(HARM)=0.000 E(CDIH)=11.223 E(NCS )=0.000 E(NOE )=56.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=268.894 E(kin)=58.371 temperature=2.091 | | Etotal =220.359 grad(E)=0.385 E(BOND)=44.183 E(ANGL)=44.143 | | E(DIHE)=5.357 E(IMPR)=11.683 E(VDW )=96.966 E(ELEC)=235.513 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=3.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1239146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1239954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-27901.035 E(kin)=3534.406 temperature=126.626 | | Etotal =-31435.441 grad(E)=17.626 E(BOND)=1969.758 E(ANGL)=1094.432 | | E(DIHE)=3940.732 E(IMPR)=250.266 E(VDW )=2905.236 E(ELEC)=-41658.026 | | E(HARM)=0.000 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=54.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27904.596 E(kin)=3489.172 temperature=125.006 | | Etotal =-31393.768 grad(E)=17.734 E(BOND)=1958.459 E(ANGL)=1103.856 | | E(DIHE)=3955.985 E(IMPR)=245.553 E(VDW )=2962.361 E(ELEC)=-41686.284 | | E(HARM)=0.000 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=55.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.184 E(kin)=21.593 temperature=0.774 | | Etotal =22.938 grad(E)=0.103 E(BOND)=32.534 E(ANGL)=15.250 | | E(DIHE)=5.777 E(IMPR)=6.535 E(VDW )=23.835 E(ELEC)=29.273 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=1.998 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-27742.177 E(kin)=3527.376 temperature=126.375 | | Etotal =-31269.553 grad(E)=17.925 E(BOND)=1970.462 E(ANGL)=1121.789 | | E(DIHE)=3958.100 E(IMPR)=255.508 E(VDW )=2834.802 E(ELEC)=-41477.797 | | E(HARM)=0.000 E(CDIH)=10.980 E(NCS )=0.000 E(NOE )=56.602 | | 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 150 steps ----------------------- | E(kin)+E(total)=247.860 E(kin)=56.184 temperature=2.013 | | Etotal =200.654 grad(E)=0.347 E(BOND)=41.549 E(ANGL)=39.209 | | E(DIHE)=5.700 E(IMPR)=12.441 E(VDW )=120.803 E(ELEC)=242.892 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=3.181 | | 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 1241210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1241925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27894.193 E(kin)=3506.350 temperature=125.621 | | Etotal =-31400.543 grad(E)=17.759 E(BOND)=1947.778 E(ANGL)=1140.287 | | E(DIHE)=3941.105 E(IMPR)=259.520 E(VDW )=2875.726 E(ELEC)=-41632.351 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=55.996 | | 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)=-27908.408 E(kin)=3487.716 temperature=124.954 | | Etotal =-31396.123 grad(E)=17.711 E(BOND)=1952.718 E(ANGL)=1113.501 | | E(DIHE)=3943.114 E(IMPR)=254.802 E(VDW )=2828.389 E(ELEC)=-41555.151 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=56.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.900 E(kin)=19.265 temperature=0.690 | | Etotal =20.599 grad(E)=0.125 E(BOND)=26.052 E(ANGL)=19.511 | | E(DIHE)=4.852 E(IMPR)=7.356 E(VDW )=23.108 E(ELEC)=40.595 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=2.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27783.734 E(kin)=3517.461 temperature=126.019 | | Etotal =-31301.196 grad(E)=17.872 E(BOND)=1966.026 E(ANGL)=1119.717 | | E(DIHE)=3954.354 E(IMPR)=255.332 E(VDW )=2833.199 E(ELEC)=-41497.135 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=56.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.444 E(kin)=52.490 temperature=1.881 | | Etotal =182.500 grad(E)=0.321 E(BOND)=39.031 E(ANGL)=35.512 | | E(DIHE)=8.507 E(IMPR)=11.389 E(VDW )=105.291 E(ELEC)=213.966 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=3.032 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.01263 -0.00881 -0.00056 ang. mom. [amu A/ps] :-145946.23775-177992.03711-162752.44551 kin. ener. [Kcal/mol] : 0.13276 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-28572.111 E(kin)=2791.221 temperature=100.000 | | Etotal =-31363.333 grad(E)=17.869 E(BOND)=1947.778 E(ANGL)=1177.497 | | E(DIHE)=3941.105 E(IMPR)=259.520 E(VDW )=2875.726 E(ELEC)=-41632.351 | | E(HARM)=0.000 E(CDIH)=11.395 E(NCS )=0.000 E(NOE )=55.996 | | 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 1243158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29336.099 E(kin)=2828.746 temperature=101.345 | | Etotal =-32164.845 grad(E)=16.011 E(BOND)=1850.783 E(ANGL)=957.260 | | E(DIHE)=3934.889 E(IMPR)=228.536 E(VDW )=2930.003 E(ELEC)=-42133.293 | | E(HARM)=0.000 E(CDIH)=9.872 E(NCS )=0.000 E(NOE )=57.105 | | 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)=-29022.972 E(kin)=2884.434 temperature=103.340 | | Etotal =-31907.406 grad(E)=16.431 E(BOND)=1820.728 E(ANGL)=1015.545 | | E(DIHE)=3946.521 E(IMPR)=231.993 E(VDW )=2854.491 E(ELEC)=-41841.106 | | E(HARM)=0.000 E(CDIH)=10.560 E(NCS )=0.000 E(NOE )=53.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.984 E(kin)=38.034 temperature=1.363 | | Etotal =207.319 grad(E)=0.373 E(BOND)=41.061 E(ANGL)=48.000 | | E(DIHE)=8.104 E(IMPR)=7.960 E(VDW )=34.653 E(ELEC)=150.968 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=3.510 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1243637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1244788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29450.309 E(kin)=2817.684 temperature=100.949 | | Etotal =-32267.993 grad(E)=15.875 E(BOND)=1825.211 E(ANGL)=937.087 | | E(DIHE)=3952.710 E(IMPR)=217.333 E(VDW )=3060.910 E(ELEC)=-42324.633 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=53.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29406.437 E(kin)=2804.781 temperature=100.486 | | Etotal =-32211.217 grad(E)=15.913 E(BOND)=1784.964 E(ANGL)=956.400 | | E(DIHE)=3949.365 E(IMPR)=222.882 E(VDW )=3014.330 E(ELEC)=-42203.979 | | E(HARM)=0.000 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=55.643 | | 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)=30.182 E(kin)=15.134 temperature=0.542 | | Etotal =30.582 grad(E)=0.133 E(BOND)=36.309 E(ANGL)=16.160 | | E(DIHE)=5.426 E(IMPR)=6.018 E(VDW )=36.303 E(ELEC)=59.908 | | E(HARM)=0.000 E(CDIH)=1.251 E(NCS )=0.000 E(NOE )=1.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29214.704 E(kin)=2844.607 temperature=101.913 | | Etotal =-32059.311 grad(E)=16.172 E(BOND)=1802.846 E(ANGL)=985.973 | | E(DIHE)=3947.943 E(IMPR)=227.438 E(VDW )=2934.411 E(ELEC)=-42022.542 | | E(HARM)=0.000 E(CDIH)=9.869 E(NCS )=0.000 E(NOE )=54.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.609 E(kin)=49.234 temperature=1.764 | | Etotal =212.211 grad(E)=0.381 E(BOND)=42.684 E(ANGL)=46.445 | | E(DIHE)=7.041 E(IMPR)=8.399 E(VDW )=87.444 E(ELEC)=214.731 | | E(HARM)=0.000 E(CDIH)=1.704 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1245398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1245889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29460.796 E(kin)=2809.354 temperature=100.650 | | Etotal =-32270.150 grad(E)=15.788 E(BOND)=1782.509 E(ANGL)=958.843 | | E(DIHE)=3950.073 E(IMPR)=218.798 E(VDW )=3022.034 E(ELEC)=-42270.506 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=58.253 | | 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)=-29475.673 E(kin)=2792.033 temperature=100.030 | | Etotal =-32267.706 grad(E)=15.825 E(BOND)=1777.516 E(ANGL)=947.172 | | E(DIHE)=3952.529 E(IMPR)=224.282 E(VDW )=3046.900 E(ELEC)=-42282.920 | | E(HARM)=0.000 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=56.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.086 E(kin)=15.227 temperature=0.546 | | Etotal =15.308 grad(E)=0.094 E(BOND)=37.753 E(ANGL)=15.916 | | E(DIHE)=4.184 E(IMPR)=4.870 E(VDW )=14.121 E(ELEC)=36.141 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=1.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29301.694 E(kin)=2827.082 temperature=101.285 | | Etotal =-32128.776 grad(E)=16.057 E(BOND)=1794.403 E(ANGL)=973.039 | | E(DIHE)=3949.472 E(IMPR)=226.386 E(VDW )=2971.907 E(ELEC)=-42109.335 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=55.213 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.606 E(kin)=48.037 temperature=1.721 | | Etotal =199.377 grad(E)=0.356 E(BOND)=42.805 E(ANGL)=43.094 | | E(DIHE)=6.600 E(IMPR)=7.559 E(VDW )=89.309 E(ELEC)=215.037 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1246354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29444.815 E(kin)=2803.941 temperature=100.456 | | Etotal =-32248.755 grad(E)=15.900 E(BOND)=1805.478 E(ANGL)=940.818 | | E(DIHE)=3957.683 E(IMPR)=230.043 E(VDW )=2939.781 E(ELEC)=-42186.040 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29452.462 E(kin)=2789.499 temperature=99.939 | | Etotal =-32241.961 grad(E)=15.855 E(BOND)=1775.511 E(ANGL)=950.874 | | E(DIHE)=3953.506 E(IMPR)=227.198 E(VDW )=2946.570 E(ELEC)=-42163.364 | | E(HARM)=0.000 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=57.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.184 E(kin)=18.811 temperature=0.674 | | Etotal =23.020 grad(E)=0.091 E(BOND)=34.618 E(ANGL)=13.017 | | E(DIHE)=3.776 E(IMPR)=6.120 E(VDW )=24.693 E(ELEC)=45.744 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=1.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29339.386 E(kin)=2817.687 temperature=100.949 | | Etotal =-32157.072 grad(E)=16.006 E(BOND)=1789.680 E(ANGL)=967.498 | | E(DIHE)=3950.480 E(IMPR)=226.589 E(VDW )=2965.573 E(ELEC)=-42122.842 | | E(HARM)=0.000 E(CDIH)=10.226 E(NCS )=0.000 E(NOE )=55.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.334 E(kin)=45.650 temperature=1.636 | | Etotal =179.855 grad(E)=0.324 E(BOND)=41.722 E(ANGL)=39.081 | | E(DIHE)=6.268 E(IMPR)=7.235 E(VDW )=79.088 E(ELEC)=189.080 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.02068 -0.01686 0.00735 ang. mom. [amu A/ps] : 26787.61430 166542.69787 37439.63973 kin. ener. [Kcal/mol] : 0.42861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-30140.833 E(kin)=2107.922 temperature=75.520 | | Etotal =-32248.755 grad(E)=15.900 E(BOND)=1805.478 E(ANGL)=940.818 | | E(DIHE)=3957.683 E(IMPR)=230.043 E(VDW )=2939.781 E(ELEC)=-42186.040 | | E(HARM)=0.000 E(CDIH)=9.101 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1247249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1247360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30875.801 E(kin)=2130.854 temperature=76.342 | | Etotal =-33006.655 grad(E)=13.826 E(BOND)=1634.158 E(ANGL)=814.671 | | E(DIHE)=3932.652 E(IMPR)=202.418 E(VDW )=3008.379 E(ELEC)=-42667.870 | | E(HARM)=0.000 E(CDIH)=9.660 E(NCS )=0.000 E(NOE )=59.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30603.020 E(kin)=2182.943 temperature=78.208 | | Etotal =-32785.964 grad(E)=14.252 E(BOND)=1643.048 E(ANGL)=836.815 | | E(DIHE)=3945.817 E(IMPR)=206.593 E(VDW )=2919.501 E(ELEC)=-42404.498 | | E(HARM)=0.000 E(CDIH)=10.075 E(NCS )=0.000 E(NOE )=56.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.461 E(kin)=51.334 temperature=1.839 | | Etotal =184.478 grad(E)=0.434 E(BOND)=54.556 E(ANGL)=33.589 | | E(DIHE)=10.249 E(IMPR)=7.291 E(VDW )=38.399 E(ELEC)=136.891 | | E(HARM)=0.000 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=2.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1248292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1249590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30988.336 E(kin)=2102.585 temperature=75.329 | | Etotal =-33090.921 grad(E)=13.648 E(BOND)=1691.759 E(ANGL)=803.205 | | E(DIHE)=3935.120 E(IMPR)=189.216 E(VDW )=3191.309 E(ELEC)=-42960.631 | | E(HARM)=0.000 E(CDIH)=9.592 E(NCS )=0.000 E(NOE )=49.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30939.482 E(kin)=2106.303 temperature=75.462 | | Etotal =-33045.786 grad(E)=13.727 E(BOND)=1617.655 E(ANGL)=804.786 | | E(DIHE)=3935.640 E(IMPR)=198.281 E(VDW )=3102.290 E(ELEC)=-42767.186 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=53.394 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.383 E(kin)=21.566 temperature=0.773 | | Etotal =31.225 grad(E)=0.174 E(BOND)=46.883 E(ANGL)=14.139 | | E(DIHE)=3.380 E(IMPR)=4.702 E(VDW )=63.052 E(ELEC)=100.205 | | E(HARM)=0.000 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=4.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30771.251 E(kin)=2144.623 temperature=76.835 | | Etotal =-32915.875 grad(E)=13.990 E(BOND)=1630.351 E(ANGL)=820.800 | | E(DIHE)=3940.729 E(IMPR)=202.437 E(VDW )=3010.895 E(ELEC)=-42585.842 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=55.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=230.535 E(kin)=54.941 temperature=1.968 | | Etotal =185.420 grad(E)=0.422 E(BOND)=52.425 E(ANGL)=30.340 | | E(DIHE)=9.172 E(IMPR)=7.410 E(VDW )=105.252 E(ELEC)=217.430 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=3.808 | | 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 1250308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31006.438 E(kin)=2112.432 temperature=75.682 | | Etotal =-33118.870 grad(E)=13.470 E(BOND)=1653.792 E(ANGL)=799.543 | | E(DIHE)=3942.722 E(IMPR)=188.014 E(VDW )=3143.365 E(ELEC)=-42908.934 | | E(HARM)=0.000 E(CDIH)=8.128 E(NCS )=0.000 E(NOE )=54.500 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-31010.538 E(kin)=2095.684 temperature=75.082 | | Etotal =-33106.222 grad(E)=13.601 E(BOND)=1614.570 E(ANGL)=802.581 | | E(DIHE)=3940.162 E(IMPR)=190.284 E(VDW )=3166.557 E(ELEC)=-42882.863 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=53.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.729 E(kin)=17.381 temperature=0.623 | | Etotal =16.334 grad(E)=0.130 E(BOND)=41.661 E(ANGL)=11.338 | | E(DIHE)=4.172 E(IMPR)=6.022 E(VDW )=21.711 E(ELEC)=40.515 | | E(HARM)=0.000 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=0.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30851.014 E(kin)=2128.310 temperature=76.250 | | Etotal =-32979.324 grad(E)=13.860 E(BOND)=1625.091 E(ANGL)=814.727 | | E(DIHE)=3940.540 E(IMPR)=198.386 E(VDW )=3062.782 E(ELEC)=-42684.849 | | E(HARM)=0.000 E(CDIH)=9.338 E(NCS )=0.000 E(NOE )=54.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.477 E(kin)=51.433 temperature=1.843 | | Etotal =176.241 grad(E)=0.398 E(BOND)=49.660 E(ANGL)=27.024 | | E(DIHE)=7.871 E(IMPR)=9.028 E(VDW )=113.697 E(ELEC)=227.308 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=3.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1251104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1251796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30961.456 E(kin)=2073.884 temperature=74.301 | | Etotal =-33035.341 grad(E)=13.806 E(BOND)=1665.845 E(ANGL)=830.877 | | E(DIHE)=3936.702 E(IMPR)=203.127 E(VDW )=3053.819 E(ELEC)=-42789.339 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=53.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30995.715 E(kin)=2087.416 temperature=74.785 | | Etotal =-33083.131 grad(E)=13.622 E(BOND)=1605.128 E(ANGL)=803.550 | | E(DIHE)=3944.694 E(IMPR)=195.346 E(VDW )=3091.283 E(ELEC)=-42784.611 | | E(HARM)=0.000 E(CDIH)=9.964 E(NCS )=0.000 E(NOE )=51.514 | | 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)=14.156 E(kin)=12.613 temperature=0.452 | | Etotal =21.532 grad(E)=0.070 E(BOND)=37.684 E(ANGL)=15.565 | | E(DIHE)=4.461 E(IMPR)=5.530 E(VDW )=38.793 E(ELEC)=59.220 | | E(HARM)=0.000 E(CDIH)=1.850 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30887.189 E(kin)=2118.087 temperature=75.884 | | Etotal =-33005.275 grad(E)=13.801 E(BOND)=1620.100 E(ANGL)=811.933 | | E(DIHE)=3941.578 E(IMPR)=197.626 E(VDW )=3069.907 E(ELEC)=-42709.789 | | E(HARM)=0.000 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=53.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.259 E(kin)=48.346 temperature=1.732 | | Etotal =159.474 grad(E)=0.361 E(BOND)=47.743 E(ANGL)=25.134 | | E(DIHE)=7.394 E(IMPR)=8.397 E(VDW )=101.113 E(ELEC)=203.702 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=3.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : 0.00270 0.01292 -0.00059 ang. mom. [amu A/ps] : 114514.81661-279643.87481 80417.88429 kin. ener. [Kcal/mol] : 0.09769 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-31646.191 E(kin)=1389.150 temperature=49.769 | | Etotal =-33035.341 grad(E)=13.806 E(BOND)=1665.845 E(ANGL)=830.877 | | E(DIHE)=3936.702 E(IMPR)=203.127 E(VDW )=3053.819 E(ELEC)=-42789.339 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=53.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1252055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32406.459 E(kin)=1417.558 temperature=50.787 | | Etotal =-33824.017 grad(E)=11.289 E(BOND)=1498.069 E(ANGL)=669.081 | | E(DIHE)=3932.460 E(IMPR)=166.502 E(VDW )=3181.712 E(ELEC)=-43334.817 | | E(HARM)=0.000 E(CDIH)=9.729 E(NCS )=0.000 E(NOE )=53.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32122.272 E(kin)=1488.205 temperature=53.318 | | Etotal =-33610.477 grad(E)=11.754 E(BOND)=1477.380 E(ANGL)=698.460 | | E(DIHE)=3937.036 E(IMPR)=173.870 E(VDW )=3072.396 E(ELEC)=-43030.118 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=51.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.133 E(kin)=52.042 temperature=1.864 | | Etotal =200.729 grad(E)=0.553 E(BOND)=50.233 E(ANGL)=38.129 | | E(DIHE)=2.359 E(IMPR)=7.533 E(VDW )=47.957 E(ELEC)=185.610 | | E(HARM)=0.000 E(CDIH)=1.350 E(NCS )=0.000 E(NOE )=2.085 | | 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 1252545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32532.108 E(kin)=1397.946 temperature=50.084 | | Etotal =-33930.054 grad(E)=10.873 E(BOND)=1495.347 E(ANGL)=632.457 | | E(DIHE)=3934.786 E(IMPR)=162.794 E(VDW )=3342.891 E(ELEC)=-43556.751 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=47.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32482.579 E(kin)=1410.089 temperature=50.519 | | Etotal =-33892.668 grad(E)=11.082 E(BOND)=1455.425 E(ANGL)=653.552 | | E(DIHE)=3934.067 E(IMPR)=162.943 E(VDW )=3302.287 E(ELEC)=-43460.946 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=51.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.416 E(kin)=17.308 temperature=0.620 | | Etotal =33.040 grad(E)=0.207 E(BOND)=41.984 E(ANGL)=12.944 | | E(DIHE)=2.106 E(IMPR)=4.335 E(VDW )=50.773 E(ELEC)=84.835 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=1.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32302.425 E(kin)=1449.147 temperature=51.918 | | Etotal =-33751.572 grad(E)=11.418 E(BOND)=1466.402 E(ANGL)=676.006 | | E(DIHE)=3935.551 E(IMPR)=168.406 E(VDW )=3187.342 E(ELEC)=-43245.532 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=51.563 | | 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 100 steps ----------------------- | E(kin)+E(total)=247.793 E(kin)=55.041 temperature=1.972 | | Etotal =201.494 grad(E)=0.536 E(BOND)=47.576 E(ANGL)=36.261 | | E(DIHE)=2.684 E(IMPR)=8.223 E(VDW )=125.105 E(ELEC)=259.282 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=2.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1253296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1253931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32508.653 E(kin)=1410.678 temperature=50.540 | | Etotal =-33919.330 grad(E)=10.889 E(BOND)=1472.773 E(ANGL)=653.054 | | E(DIHE)=3930.894 E(IMPR)=166.563 E(VDW )=3204.162 E(ELEC)=-43406.969 | | E(HARM)=0.000 E(CDIH)=8.768 E(NCS )=0.000 E(NOE )=51.426 | | 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)=-32520.176 E(kin)=1393.121 temperature=49.911 | | Etotal =-33913.297 grad(E)=11.009 E(BOND)=1448.981 E(ANGL)=650.403 | | E(DIHE)=3933.445 E(IMPR)=165.686 E(VDW )=3277.955 E(ELEC)=-43449.189 | | E(HARM)=0.000 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=50.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.848 E(kin)=11.544 temperature=0.414 | | Etotal =15.952 grad(E)=0.101 E(BOND)=39.665 E(ANGL)=9.623 | | E(DIHE)=3.367 E(IMPR)=3.060 E(VDW )=44.583 E(ELEC)=65.523 | | E(HARM)=0.000 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=2.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32375.009 E(kin)=1430.472 temperature=51.249 | | Etotal =-33805.481 grad(E)=11.282 E(BOND)=1460.595 E(ANGL)=667.472 | | E(DIHE)=3934.849 E(IMPR)=167.500 E(VDW )=3217.546 E(ELEC)=-43313.418 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=51.320 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.975 E(kin)=52.551 temperature=1.883 | | Etotal =181.559 grad(E)=0.482 E(BOND)=45.835 E(ANGL)=32.452 | | E(DIHE)=3.093 E(IMPR)=7.060 E(VDW )=113.672 E(ELEC)=235.513 | | E(HARM)=0.000 E(CDIH)=1.136 E(NCS )=0.000 E(NOE )=2.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1254612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32457.534 E(kin)=1389.835 temperature=49.793 | | Etotal =-33847.369 grad(E)=11.190 E(BOND)=1498.200 E(ANGL)=677.246 | | E(DIHE)=3939.205 E(IMPR)=169.988 E(VDW )=3156.425 E(ELEC)=-43344.973 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=47.941 | | 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)=-32478.053 E(kin)=1389.235 temperature=49.772 | | Etotal =-33867.288 grad(E)=11.092 E(BOND)=1447.890 E(ANGL)=662.498 | | E(DIHE)=3936.395 E(IMPR)=164.617 E(VDW )=3141.891 E(ELEC)=-43278.457 | | E(HARM)=0.000 E(CDIH)=9.085 E(NCS )=0.000 E(NOE )=48.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.187 E(kin)=7.970 temperature=0.286 | | Etotal =14.109 grad(E)=0.065 E(BOND)=38.951 E(ANGL)=10.042 | | E(DIHE)=4.360 E(IMPR)=3.366 E(VDW )=25.490 E(ELEC)=45.218 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=1.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32400.770 E(kin)=1420.162 temperature=50.880 | | Etotal =-33820.932 grad(E)=11.234 E(BOND)=1457.419 E(ANGL)=666.228 | | E(DIHE)=3935.236 E(IMPR)=166.779 E(VDW )=3198.632 E(ELEC)=-43304.677 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=50.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.710 E(kin)=49.050 temperature=1.757 | | Etotal =159.652 grad(E)=0.427 E(BOND)=44.556 E(ANGL)=28.630 | | E(DIHE)=3.518 E(IMPR)=6.463 E(VDW )=104.531 E(ELEC)=205.767 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=2.220 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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 9364 SELRPN: 1413 atoms have been selected out of 9364 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 9364 SELRPN: 1413 atoms have been selected out of 9364 SELRPN: 1413 atoms have been selected out of 9364 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 SELRPN: 9364 atoms have been selected out of 9364 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 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 SELRPN: 15 atoms have been selected out of 9364 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 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 SELRPN: 6 atoms have been selected out of 9364 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 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 SELRPN: 12 atoms have been selected out of 9364 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 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 SELRPN: 8 atoms have been selected out of 9364 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 161 atoms have been selected out of 9364 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 SELRPN: 173 atoms have been selected out of 9364 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9364 atoms have been selected out of 9364 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= 28092 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 velocity [A/ps] : -0.00638 0.00334 -0.00340 ang. mom. [amu A/ps] : 101163.61227 33012.85066 145258.54349 kin. ener. [Kcal/mol] : 0.03546 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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)=-33155.345 E(kin)=692.023 temperature=24.793 | | Etotal =-33847.369 grad(E)=11.190 E(BOND)=1498.200 E(ANGL)=677.246 | | E(DIHE)=3939.205 E(IMPR)=169.988 E(VDW )=3156.425 E(ELEC)=-43344.973 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=47.941 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-33896.318 E(kin)=728.339 temperature=26.094 | | Etotal =-34624.657 grad(E)=7.884 E(BOND)=1318.092 E(ANGL)=517.728 | | E(DIHE)=3928.649 E(IMPR)=135.695 E(VDW )=3251.398 E(ELEC)=-43835.048 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=52.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33620.752 E(kin)=788.569 temperature=28.252 | | Etotal =-34409.321 grad(E)=8.506 E(BOND)=1315.871 E(ANGL)=550.117 | | E(DIHE)=3933.745 E(IMPR)=142.637 E(VDW )=3146.522 E(ELEC)=-43555.090 | | E(HARM)=0.000 E(CDIH)=8.258 E(NCS )=0.000 E(NOE )=48.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=226.199 E(kin)=48.966 temperature=1.754 | | Etotal =188.391 grad(E)=0.732 E(BOND)=39.619 E(ANGL)=31.454 | | E(DIHE)=3.707 E(IMPR)=6.548 E(VDW )=50.323 E(ELEC)=171.656 | | E(HARM)=0.000 E(CDIH)=0.689 E(NCS )=0.000 E(NOE )=1.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1256013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-33995.376 E(kin)=706.197 temperature=25.301 | | Etotal =-34701.573 grad(E)=7.334 E(BOND)=1322.254 E(ANGL)=478.728 | | E(DIHE)=3931.156 E(IMPR)=134.365 E(VDW )=3397.221 E(ELEC)=-44019.549 | | E(HARM)=0.000 E(CDIH)=7.411 E(NCS )=0.000 E(NOE )=46.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33955.911 E(kin)=708.975 temperature=25.400 | | Etotal =-34664.886 grad(E)=7.655 E(BOND)=1291.759 E(ANGL)=510.355 | | E(DIHE)=3930.109 E(IMPR)=135.484 E(VDW )=3342.987 E(ELEC)=-43930.858 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=48.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.255 E(kin)=13.901 temperature=0.498 | | Etotal =25.904 grad(E)=0.281 E(BOND)=31.974 E(ANGL)=14.797 | | E(DIHE)=1.702 E(IMPR)=2.459 E(VDW )=38.818 E(ELEC)=63.839 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-33788.332 E(kin)=748.772 temperature=26.826 | | Etotal =-34537.104 grad(E)=8.080 E(BOND)=1303.815 E(ANGL)=530.236 | | E(DIHE)=3931.927 E(IMPR)=139.061 E(VDW )=3244.755 E(ELEC)=-43742.974 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=48.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=232.347 E(kin)=53.659 temperature=1.922 | | Etotal =185.498 grad(E)=0.699 E(BOND)=37.965 E(ANGL)=31.613 | | E(DIHE)=3.409 E(IMPR)=6.103 E(VDW )=108.024 E(ELEC)=228.191 | | E(HARM)=0.000 E(CDIH)=0.870 E(NCS )=0.000 E(NOE )=1.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1257745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1258932 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-33978.263 E(kin)=701.283 temperature=25.125 | | Etotal =-34679.547 grad(E)=7.479 E(BOND)=1301.896 E(ANGL)=506.856 | | E(DIHE)=3929.429 E(IMPR)=127.836 E(VDW )=3336.793 E(ELEC)=-43939.345 | | E(HARM)=0.000 E(CDIH)=8.029 E(NCS )=0.000 E(NOE )=48.959 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33996.875 E(kin)=695.694 temperature=24.924 | | Etotal =-34692.570 grad(E)=7.551 E(BOND)=1288.143 E(ANGL)=508.614 | | E(DIHE)=3928.863 E(IMPR)=130.230 E(VDW )=3375.452 E(ELEC)=-43979.700 | | E(HARM)=0.000 E(CDIH)=7.356 E(NCS )=0.000 E(NOE )=48.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.936 E(kin)=10.111 temperature=0.362 | | Etotal =13.810 grad(E)=0.171 E(BOND)=28.387 E(ANGL)=10.175 | | E(DIHE)=1.536 E(IMPR)=2.511 E(VDW )=25.121 E(ELEC)=43.832 | | E(HARM)=0.000 E(CDIH)=0.493 E(NCS )=0.000 E(NOE )=0.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-33857.846 E(kin)=731.080 temperature=26.192 | | Etotal =-34588.926 grad(E)=7.904 E(BOND)=1298.591 E(ANGL)=523.029 | | E(DIHE)=3930.906 E(IMPR)=136.117 E(VDW )=3288.320 E(ELEC)=-43821.883 | | E(HARM)=0.000 E(CDIH)=7.553 E(NCS )=0.000 E(NOE )=48.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.707 E(kin)=50.790 temperature=1.820 | | Etotal =168.447 grad(E)=0.631 E(BOND)=35.834 E(ANGL)=28.367 | | E(DIHE)=3.259 E(IMPR)=6.653 E(VDW )=108.562 E(ELEC)=218.649 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=1.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-33926.794 E(kin)=681.907 temperature=24.431 | | Etotal =-34608.701 grad(E)=7.898 E(BOND)=1316.899 E(ANGL)=542.373 | | E(DIHE)=3927.896 E(IMPR)=140.559 E(VDW )=3287.292 E(ELEC)=-43878.555 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=47.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-33958.121 E(kin)=691.336 temperature=24.768 | | Etotal =-34649.456 grad(E)=7.656 E(BOND)=1284.937 E(ANGL)=515.121 | | E(DIHE)=3929.709 E(IMPR)=133.115 E(VDW )=3295.021 E(ELEC)=-43861.935 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=46.695 | | 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)=14.950 E(kin)=6.396 temperature=0.229 | | Etotal =18.573 grad(E)=0.104 E(BOND)=27.149 E(ANGL)=8.893 | | E(DIHE)=1.919 E(IMPR)=3.260 E(VDW )=21.161 E(ELEC)=38.766 | | E(HARM)=0.000 E(CDIH)=0.516 E(NCS )=0.000 E(NOE )=1.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-33882.915 E(kin)=721.144 temperature=25.836 | | Etotal =-34604.058 grad(E)=7.842 E(BOND)=1295.177 E(ANGL)=521.052 | | E(DIHE)=3930.607 E(IMPR)=135.367 E(VDW )=3289.995 E(ELEC)=-43831.896 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=48.004 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.248 E(kin)=47.341 temperature=1.696 | | Etotal =148.506 grad(E)=0.559 E(BOND)=34.384 E(ANGL)=25.199 | | E(DIHE)=3.026 E(IMPR)=6.128 E(VDW )=94.656 E(ELEC)=191.134 | | E(HARM)=0.000 E(CDIH)=0.735 E(NCS )=0.000 E(NOE )=1.744 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.90280 -0.59323 -13.75735 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= 28092 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34608.701 grad(E)=7.898 E(BOND)=1316.899 E(ANGL)=542.373 | | E(DIHE)=3927.896 E(IMPR)=140.559 E(VDW )=3287.292 E(ELEC)=-43878.555 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=47.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34616.524 grad(E)=7.749 E(BOND)=1313.078 E(ANGL)=538.668 | | E(DIHE)=3927.903 E(IMPR)=139.968 E(VDW )=3287.111 E(ELEC)=-43878.073 | | E(HARM)=0.000 E(CDIH)=7.613 E(NCS )=0.000 E(NOE )=47.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34680.185 grad(E)=6.453 E(BOND)=1281.159 E(ANGL)=508.703 | | E(DIHE)=3927.979 E(IMPR)=135.457 E(VDW )=3285.531 E(ELEC)=-43873.733 | | E(HARM)=0.000 E(CDIH)=7.558 E(NCS )=0.000 E(NOE )=47.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-34816.624 grad(E)=4.416 E(BOND)=1190.329 E(ANGL)=449.393 | | E(DIHE)=3928.860 E(IMPR)=133.880 E(VDW )=3279.330 E(ELEC)=-43853.165 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=46.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-34845.537 grad(E)=7.143 E(BOND)=1149.375 E(ANGL)=437.283 | | E(DIHE)=3928.198 E(IMPR)=157.500 E(VDW )=3274.479 E(ELEC)=-43846.716 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=46.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-34858.409 grad(E)=4.320 E(BOND)=1160.194 E(ANGL)=440.576 | | E(DIHE)=3928.397 E(IMPR)=130.860 E(VDW )=3276.125 E(ELEC)=-43849.020 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=46.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-34911.076 grad(E)=2.347 E(BOND)=1136.523 E(ANGL)=427.834 | | E(DIHE)=3927.534 E(IMPR)=120.893 E(VDW )=3271.542 E(ELEC)=-43849.483 | | E(HARM)=0.000 E(CDIH)=7.333 E(NCS )=0.000 E(NOE )=46.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-34916.958 grad(E)=2.788 E(BOND)=1133.963 E(ANGL)=425.499 | | E(DIHE)=3927.199 E(IMPR)=122.506 E(VDW )=3269.611 E(ELEC)=-43849.701 | | E(HARM)=0.000 E(CDIH)=7.269 E(NCS )=0.000 E(NOE )=46.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-34934.421 grad(E)=3.441 E(BOND)=1127.780 E(ANGL)=421.994 | | E(DIHE)=3926.855 E(IMPR)=124.347 E(VDW )=3265.697 E(ELEC)=-43854.866 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=46.502 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-34935.953 grad(E)=2.608 E(BOND)=1128.425 E(ANGL)=422.294 | | E(DIHE)=3926.909 E(IMPR)=119.810 E(VDW )=3266.531 E(ELEC)=-43853.722 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=46.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-34957.980 grad(E)=2.089 E(BOND)=1121.372 E(ANGL)=418.434 | | E(DIHE)=3926.848 E(IMPR)=116.679 E(VDW )=3263.138 E(ELEC)=-43858.152 | | E(HARM)=0.000 E(CDIH)=7.358 E(NCS )=0.000 E(NOE )=46.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-34960.590 grad(E)=2.828 E(BOND)=1120.087 E(ANGL)=417.664 | | E(DIHE)=3926.861 E(IMPR)=119.762 E(VDW )=3261.607 E(ELEC)=-43860.286 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=46.254 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-34988.582 grad(E)=2.285 E(BOND)=1115.578 E(ANGL)=412.555 | | E(DIHE)=3926.529 E(IMPR)=114.923 E(VDW )=3256.094 E(ELEC)=-43867.529 | | E(HARM)=0.000 E(CDIH)=7.217 E(NCS )=0.000 E(NOE )=46.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-34989.112 grad(E)=2.608 E(BOND)=1115.900 E(ANGL)=412.334 | | E(DIHE)=3926.500 E(IMPR)=116.298 E(VDW )=3255.312 E(ELEC)=-43868.664 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=46.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-35007.066 grad(E)=3.217 E(BOND)=1115.492 E(ANGL)=407.244 | | E(DIHE)=3925.929 E(IMPR)=121.159 E(VDW )=3250.071 E(ELEC)=-43879.840 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=46.072 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-35008.362 grad(E)=2.498 E(BOND)=1114.628 E(ANGL)=407.720 | | E(DIHE)=3926.025 E(IMPR)=116.853 E(VDW )=3251.054 E(ELEC)=-43877.550 | | E(HARM)=0.000 E(CDIH)=6.852 E(NCS )=0.000 E(NOE )=46.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35032.471 grad(E)=1.862 E(BOND)=1116.442 E(ANGL)=402.551 | | E(DIHE)=3925.443 E(IMPR)=113.300 E(VDW )=3247.034 E(ELEC)=-43890.285 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=46.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-35036.180 grad(E)=2.557 E(BOND)=1120.524 E(ANGL)=401.357 | | E(DIHE)=3925.181 E(IMPR)=116.073 E(VDW )=3245.070 E(ELEC)=-43897.570 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=46.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35066.307 grad(E)=2.681 E(BOND)=1127.941 E(ANGL)=397.304 | | E(DIHE)=3925.120 E(IMPR)=117.158 E(VDW )=3239.696 E(ELEC)=-43927.347 | | E(HARM)=0.000 E(CDIH)=7.118 E(NCS )=0.000 E(NOE )=46.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35066.515 grad(E)=2.914 E(BOND)=1129.254 E(ANGL)=397.438 | | E(DIHE)=3925.127 E(IMPR)=118.470 E(VDW )=3239.318 E(ELEC)=-43930.028 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=46.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-35074.587 grad(E)=4.835 E(BOND)=1142.852 E(ANGL)=398.527 | | E(DIHE)=3925.448 E(IMPR)=131.971 E(VDW )=3235.727 E(ELEC)=-43963.499 | | E(HARM)=0.000 E(CDIH)=7.179 E(NCS )=0.000 E(NOE )=47.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-35084.011 grad(E)=2.503 E(BOND)=1134.804 E(ANGL)=396.943 | | E(DIHE)=3925.280 E(IMPR)=117.259 E(VDW )=3236.903 E(ELEC)=-43949.351 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=46.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-35101.658 grad(E)=1.458 E(BOND)=1136.566 E(ANGL)=394.802 | | E(DIHE)=3925.273 E(IMPR)=113.096 E(VDW )=3235.787 E(ELEC)=-43961.271 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=47.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-35104.411 grad(E)=1.787 E(BOND)=1140.108 E(ANGL)=394.657 | | E(DIHE)=3925.298 E(IMPR)=114.152 E(VDW )=3235.404 E(ELEC)=-43968.169 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=47.305 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35115.259 grad(E)=1.797 E(BOND)=1139.275 E(ANGL)=392.852 | | E(DIHE)=3924.761 E(IMPR)=113.067 E(VDW )=3235.052 E(ELEC)=-43974.501 | | E(HARM)=0.000 E(CDIH)=6.816 E(NCS )=0.000 E(NOE )=47.419 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-35115.280 grad(E)=1.877 E(BOND)=1139.344 E(ANGL)=392.839 | | E(DIHE)=3924.739 E(IMPR)=113.300 E(VDW )=3235.046 E(ELEC)=-43974.788 | | E(HARM)=0.000 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=47.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35126.324 grad(E)=1.890 E(BOND)=1137.226 E(ANGL)=391.631 | | E(DIHE)=3924.570 E(IMPR)=112.494 E(VDW )=3235.073 E(ELEC)=-43981.760 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=47.476 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-35126.327 grad(E)=1.920 E(BOND)=1137.226 E(ANGL)=391.633 | | E(DIHE)=3924.568 E(IMPR)=112.594 E(VDW )=3235.078 E(ELEC)=-43981.873 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=47.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35140.977 grad(E)=1.532 E(BOND)=1133.440 E(ANGL)=390.618 | | E(DIHE)=3924.713 E(IMPR)=110.755 E(VDW )=3235.727 E(ELEC)=-43990.789 | | E(HARM)=0.000 E(CDIH)=7.108 E(NCS )=0.000 E(NOE )=47.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35142.721 grad(E)=2.076 E(BOND)=1132.976 E(ANGL)=391.112 | | E(DIHE)=3924.817 E(IMPR)=112.576 E(VDW )=3236.246 E(ELEC)=-43995.092 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=47.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-35151.380 grad(E)=2.895 E(BOND)=1129.837 E(ANGL)=391.825 | | E(DIHE)=3925.027 E(IMPR)=117.473 E(VDW )=3238.501 E(ELEC)=-44008.557 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=47.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-35153.858 grad(E)=1.852 E(BOND)=1129.855 E(ANGL)=391.005 | | E(DIHE)=3924.939 E(IMPR)=112.434 E(VDW )=3237.635 E(ELEC)=-44004.253 | | E(HARM)=0.000 E(CDIH)=7.157 E(NCS )=0.000 E(NOE )=47.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35164.154 grad(E)=1.247 E(BOND)=1126.892 E(ANGL)=390.512 | | E(DIHE)=3925.182 E(IMPR)=111.160 E(VDW )=3238.947 E(ELEC)=-44011.144 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=47.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-35164.439 grad(E)=1.446 E(BOND)=1126.810 E(ANGL)=390.674 | | E(DIHE)=3925.239 E(IMPR)=111.816 E(VDW )=3239.251 E(ELEC)=-44012.491 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=47.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-35171.527 grad(E)=1.568 E(BOND)=1124.013 E(ANGL)=388.720 | | E(DIHE)=3924.951 E(IMPR)=111.949 E(VDW )=3240.275 E(ELEC)=-44015.508 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=46.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-35171.589 grad(E)=1.723 E(BOND)=1123.853 E(ANGL)=388.614 | | E(DIHE)=3924.925 E(IMPR)=112.383 E(VDW )=3240.393 E(ELEC)=-44015.817 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=46.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-35179.396 grad(E)=1.445 E(BOND)=1122.673 E(ANGL)=387.073 | | E(DIHE)=3924.458 E(IMPR)=111.991 E(VDW )=3241.983 E(ELEC)=-44021.417 | | E(HARM)=0.000 E(CDIH)=7.199 E(NCS )=0.000 E(NOE )=46.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-35179.464 grad(E)=1.582 E(BOND)=1122.690 E(ANGL)=387.007 | | E(DIHE)=3924.415 E(IMPR)=112.422 E(VDW )=3242.161 E(ELEC)=-44021.986 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=46.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-35189.563 grad(E)=1.105 E(BOND)=1122.503 E(ANGL)=386.350 | | E(DIHE)=3924.428 E(IMPR)=110.893 E(VDW )=3244.045 E(ELEC)=-44031.224 | | E(HARM)=0.000 E(CDIH)=7.156 E(NCS )=0.000 E(NOE )=46.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-35193.170 grad(E)=1.540 E(BOND)=1124.618 E(ANGL)=387.237 | | E(DIHE)=3924.515 E(IMPR)=111.912 E(VDW )=3246.322 E(ELEC)=-44040.894 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=45.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-35199.003 grad(E)=2.740 E(BOND)=1130.255 E(ANGL)=389.588 | | E(DIHE)=3924.758 E(IMPR)=116.616 E(VDW )=3251.470 E(ELEC)=-44064.426 | | E(HARM)=0.000 E(CDIH)=7.230 E(NCS )=0.000 E(NOE )=45.505 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-35201.541 grad(E)=1.680 E(BOND)=1127.405 E(ANGL)=388.213 | | E(DIHE)=3924.639 E(IMPR)=111.937 E(VDW )=3249.513 E(ELEC)=-44056.093 | | E(HARM)=0.000 E(CDIH)=7.185 E(NCS )=0.000 E(NOE )=45.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35210.191 grad(E)=1.425 E(BOND)=1131.029 E(ANGL)=389.126 | | E(DIHE)=3924.539 E(IMPR)=110.932 E(VDW )=3253.013 E(ELEC)=-44071.548 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=45.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35210.200 grad(E)=1.472 E(BOND)=1131.225 E(ANGL)=389.200 | | E(DIHE)=3924.537 E(IMPR)=111.052 E(VDW )=3253.141 E(ELEC)=-44072.071 | | E(HARM)=0.000 E(CDIH)=7.281 E(NCS )=0.000 E(NOE )=45.434 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35217.534 grad(E)=1.351 E(BOND)=1132.215 E(ANGL)=387.661 | | E(DIHE)=3923.846 E(IMPR)=110.524 E(VDW )=3256.098 E(ELEC)=-44080.489 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=45.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35217.607 grad(E)=1.492 E(BOND)=1132.480 E(ANGL)=387.592 | | E(DIHE)=3923.777 E(IMPR)=110.909 E(VDW )=3256.445 E(ELEC)=-44081.413 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=45.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35222.891 grad(E)=1.887 E(BOND)=1133.552 E(ANGL)=385.930 | | E(DIHE)=3923.014 E(IMPR)=111.843 E(VDW )=3259.976 E(ELEC)=-44089.641 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=45.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-35223.363 grad(E)=1.431 E(BOND)=1132.977 E(ANGL)=386.107 | | E(DIHE)=3923.177 E(IMPR)=110.576 E(VDW )=3259.151 E(ELEC)=-44087.817 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=45.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35229.491 grad(E)=1.038 E(BOND)=1133.597 E(ANGL)=385.497 | | E(DIHE)=3923.053 E(IMPR)=108.926 E(VDW )=3261.855 E(ELEC)=-44094.757 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=45.218 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-35229.635 grad(E)=1.196 E(BOND)=1133.937 E(ANGL)=385.522 | | E(DIHE)=3923.039 E(IMPR)=109.174 E(VDW )=3262.361 E(ELEC)=-44095.988 | | E(HARM)=0.000 E(CDIH)=7.104 E(NCS )=0.000 E(NOE )=45.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-35234.720 grad(E)=1.234 E(BOND)=1134.334 E(ANGL)=385.872 | | E(DIHE)=3922.807 E(IMPR)=108.809 E(VDW )=3264.799 E(ELEC)=-44103.695 | | E(HARM)=0.000 E(CDIH)=7.105 E(NCS )=0.000 E(NOE )=45.248 | | 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= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-35234.861 grad(E)=1.457 E(BOND)=1134.590 E(ANGL)=386.060 | | E(DIHE)=3922.767 E(IMPR)=109.266 E(VDW )=3265.298 E(ELEC)=-44105.208 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=45.255 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35240.775 grad(E)=1.094 E(BOND)=1135.022 E(ANGL)=387.136 | | E(DIHE)=3922.318 E(IMPR)=107.783 E(VDW )=3268.327 E(ELEC)=-44113.867 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=45.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-35240.879 grad(E)=1.238 E(BOND)=1135.258 E(ANGL)=387.419 | | E(DIHE)=3922.257 E(IMPR)=108.023 E(VDW )=3268.806 E(ELEC)=-44115.173 | | E(HARM)=0.000 E(CDIH)=7.200 E(NCS )=0.000 E(NOE )=45.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35247.103 grad(E)=0.860 E(BOND)=1132.383 E(ANGL)=386.520 | | E(DIHE)=3921.998 E(IMPR)=107.054 E(VDW )=3271.210 E(ELEC)=-44118.890 | | E(HARM)=0.000 E(CDIH)=7.220 E(NCS )=0.000 E(NOE )=45.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-35248.509 grad(E)=1.182 E(BOND)=1131.257 E(ANGL)=386.573 | | E(DIHE)=3921.833 E(IMPR)=107.622 E(VDW )=3273.137 E(ELEC)=-44121.669 | | E(HARM)=0.000 E(CDIH)=7.274 E(NCS )=0.000 E(NOE )=45.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0004 ----------------------- | Etotal =-35251.107 grad(E)=1.947 E(BOND)=1127.267 E(ANGL)=385.291 | | E(DIHE)=3921.739 E(IMPR)=110.477 E(VDW )=3277.418 E(ELEC)=-44126.133 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=45.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35252.765 grad(E)=1.113 E(BOND)=1128.289 E(ANGL)=385.441 | | E(DIHE)=3921.757 E(IMPR)=107.673 E(VDW )=3275.716 E(ELEC)=-44124.426 | | E(HARM)=0.000 E(CDIH)=7.224 E(NCS )=0.000 E(NOE )=45.561 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35256.770 grad(E)=0.932 E(BOND)=1126.714 E(ANGL)=384.584 | | E(DIHE)=3921.751 E(IMPR)=107.304 E(VDW )=3278.138 E(ELEC)=-44128.084 | | E(HARM)=0.000 E(CDIH)=7.186 E(NCS )=0.000 E(NOE )=45.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35256.782 grad(E)=0.983 E(BOND)=1126.679 E(ANGL)=384.567 | | E(DIHE)=3921.752 E(IMPR)=107.403 E(VDW )=3278.283 E(ELEC)=-44128.295 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=45.642 | | 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= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35260.585 grad(E)=0.906 E(BOND)=1127.699 E(ANGL)=384.457 | | E(DIHE)=3921.712 E(IMPR)=107.317 E(VDW )=3280.271 E(ELEC)=-44134.866 | | E(HARM)=0.000 E(CDIH)=7.164 E(NCS )=0.000 E(NOE )=45.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-35260.775 grad(E)=1.124 E(BOND)=1128.196 E(ANGL)=384.553 | | E(DIHE)=3921.708 E(IMPR)=107.789 E(VDW )=3280.845 E(ELEC)=-44136.694 | | E(HARM)=0.000 E(CDIH)=7.161 E(NCS )=0.000 E(NOE )=45.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35264.128 grad(E)=1.326 E(BOND)=1130.797 E(ANGL)=384.980 | | E(DIHE)=3921.937 E(IMPR)=108.342 E(VDW )=3283.613 E(ELEC)=-44146.550 | | E(HARM)=0.000 E(CDIH)=7.090 E(NCS )=0.000 E(NOE )=45.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35264.217 grad(E)=1.134 E(BOND)=1130.344 E(ANGL)=384.858 | | E(DIHE)=3921.903 E(IMPR)=107.892 E(VDW )=3283.220 E(ELEC)=-44145.191 | | E(HARM)=0.000 E(CDIH)=7.097 E(NCS )=0.000 E(NOE )=45.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35268.781 grad(E)=0.801 E(BOND)=1131.300 E(ANGL)=384.167 | | E(DIHE)=3922.250 E(IMPR)=107.009 E(VDW )=3285.642 E(ELEC)=-44151.814 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=45.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-35269.324 grad(E)=1.056 E(BOND)=1132.211 E(ANGL)=384.144 | | E(DIHE)=3922.437 E(IMPR)=107.396 E(VDW )=3286.869 E(ELEC)=-44155.014 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=45.643 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35272.329 grad(E)=1.562 E(BOND)=1132.271 E(ANGL)=382.998 | | E(DIHE)=3922.256 E(IMPR)=108.592 E(VDW )=3290.198 E(ELEC)=-44161.226 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=45.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-35272.658 grad(E)=1.164 E(BOND)=1132.060 E(ANGL)=383.140 | | E(DIHE)=3922.293 E(IMPR)=107.631 E(VDW )=3289.378 E(ELEC)=-44159.744 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=45.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35276.013 grad(E)=0.902 E(BOND)=1132.366 E(ANGL)=382.473 | | E(DIHE)=3921.929 E(IMPR)=107.212 E(VDW )=3291.976 E(ELEC)=-44164.601 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35276.013 grad(E)=0.907 E(BOND)=1132.373 E(ANGL)=382.471 | | E(DIHE)=3921.927 E(IMPR)=107.221 E(VDW )=3291.992 E(ELEC)=-44164.631 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=45.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35279.068 grad(E)=0.665 E(BOND)=1133.198 E(ANGL)=382.177 | | E(DIHE)=3921.988 E(IMPR)=106.455 E(VDW )=3293.762 E(ELEC)=-44169.283 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=45.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-35280.063 grad(E)=0.968 E(BOND)=1134.629 E(ANGL)=382.241 | | E(DIHE)=3922.074 E(IMPR)=106.606 E(VDW )=3295.564 E(ELEC)=-44173.845 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=45.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-35282.888 grad(E)=1.340 E(BOND)=1137.445 E(ANGL)=383.146 | | E(DIHE)=3922.041 E(IMPR)=107.475 E(VDW )=3299.294 E(ELEC)=-44184.886 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=45.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-35283.173 grad(E)=1.007 E(BOND)=1136.613 E(ANGL)=382.810 | | E(DIHE)=3922.043 E(IMPR)=106.675 E(VDW )=3298.403 E(ELEC)=-44182.325 | | E(HARM)=0.000 E(CDIH)=6.948 E(NCS )=0.000 E(NOE )=45.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35286.550 grad(E)=0.839 E(BOND)=1136.759 E(ANGL)=382.665 | | E(DIHE)=3921.559 E(IMPR)=106.757 E(VDW )=3301.283 E(ELEC)=-44188.116 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=45.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-35286.575 grad(E)=0.913 E(BOND)=1136.845 E(ANGL)=382.701 | | E(DIHE)=3921.517 E(IMPR)=106.920 E(VDW )=3301.562 E(ELEC)=-44188.660 | | E(HARM)=0.000 E(CDIH)=6.857 E(NCS )=0.000 E(NOE )=45.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35289.249 grad(E)=1.061 E(BOND)=1135.052 E(ANGL)=381.581 | | E(DIHE)=3921.135 E(IMPR)=107.319 E(VDW )=3304.470 E(ELEC)=-44191.397 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=45.737 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-35289.251 grad(E)=1.033 E(BOND)=1135.086 E(ANGL)=381.601 | | E(DIHE)=3921.144 E(IMPR)=107.263 E(VDW )=3304.391 E(ELEC)=-44191.325 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=45.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35291.963 grad(E)=0.858 E(BOND)=1132.867 E(ANGL)=380.351 | | E(DIHE)=3921.144 E(IMPR)=107.015 E(VDW )=3307.434 E(ELEC)=-44193.465 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=45.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35291.963 grad(E)=0.869 E(BOND)=1132.844 E(ANGL)=380.338 | | E(DIHE)=3921.144 E(IMPR)=107.035 E(VDW )=3307.476 E(ELEC)=-44193.494 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=45.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35294.628 grad(E)=0.582 E(BOND)=1132.039 E(ANGL)=380.206 | | E(DIHE)=3921.229 E(IMPR)=106.298 E(VDW )=3309.898 E(ELEC)=-44197.039 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=45.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-35295.153 grad(E)=0.771 E(BOND)=1131.879 E(ANGL)=380.353 | | E(DIHE)=3921.304 E(IMPR)=106.384 E(VDW )=3311.593 E(ELEC)=-44199.455 | | E(HARM)=0.000 E(CDIH)=6.918 E(NCS )=0.000 E(NOE )=45.870 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35297.624 grad(E)=0.919 E(BOND)=1132.360 E(ANGL)=381.817 | | E(DIHE)=3920.912 E(IMPR)=106.428 E(VDW )=3314.951 E(ELEC)=-44206.872 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=45.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-35297.625 grad(E)=0.901 E(BOND)=1132.340 E(ANGL)=381.781 | | E(DIHE)=3920.920 E(IMPR)=106.401 E(VDW )=3314.886 E(ELEC)=-44206.731 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=45.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35299.697 grad(E)=0.946 E(BOND)=1132.740 E(ANGL)=382.758 | | E(DIHE)=3920.574 E(IMPR)=106.552 E(VDW )=3318.339 E(ELEC)=-44213.462 | | E(HARM)=0.000 E(CDIH)=6.834 E(NCS )=0.000 E(NOE )=45.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35299.753 grad(E)=0.805 E(BOND)=1132.620 E(ANGL)=382.581 | | E(DIHE)=3920.620 E(IMPR)=106.306 E(VDW )=3317.851 E(ELEC)=-44212.527 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=45.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35302.154 grad(E)=0.589 E(BOND)=1132.022 E(ANGL)=381.641 | | E(DIHE)=3920.700 E(IMPR)=106.085 E(VDW )=3320.272 E(ELEC)=-44215.690 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=45.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-35302.675 grad(E)=0.824 E(BOND)=1131.961 E(ANGL)=381.184 | | E(DIHE)=3920.770 E(IMPR)=106.476 E(VDW )=3322.080 E(ELEC)=-44217.994 | | E(HARM)=0.000 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=45.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-35304.615 grad(E)=1.202 E(BOND)=1132.085 E(ANGL)=379.704 | | E(DIHE)=3920.955 E(IMPR)=107.068 E(VDW )=3326.436 E(ELEC)=-44223.674 | | E(HARM)=0.000 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=45.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-35304.862 grad(E)=0.876 E(BOND)=1131.920 E(ANGL)=379.986 | | E(DIHE)=3920.902 E(IMPR)=106.439 E(VDW )=3325.323 E(ELEC)=-44222.249 | | E(HARM)=0.000 E(CDIH)=6.900 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35307.374 grad(E)=0.697 E(BOND)=1133.176 E(ANGL)=379.844 | | E(DIHE)=3920.761 E(IMPR)=106.331 E(VDW )=3328.688 E(ELEC)=-44228.864 | | E(HARM)=0.000 E(CDIH)=6.853 E(NCS )=0.000 E(NOE )=45.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-35307.431 grad(E)=0.802 E(BOND)=1133.489 E(ANGL)=379.883 | | E(DIHE)=3920.740 E(IMPR)=106.515 E(VDW )=3329.285 E(ELEC)=-44230.015 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=45.824 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-35309.497 grad(E)=0.934 E(BOND)=1135.597 E(ANGL)=380.898 | | E(DIHE)=3920.589 E(IMPR)=106.412 E(VDW )=3332.819 E(ELEC)=-44238.304 | | E(HARM)=0.000 E(CDIH)=6.756 E(NCS )=0.000 E(NOE )=45.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-35309.501 grad(E)=0.895 E(BOND)=1135.492 E(ANGL)=380.845 | | E(DIHE)=3920.595 E(IMPR)=106.361 E(VDW )=3332.670 E(ELEC)=-44237.961 | | E(HARM)=0.000 E(CDIH)=6.759 E(NCS )=0.000 E(NOE )=45.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35311.438 grad(E)=0.795 E(BOND)=1137.138 E(ANGL)=381.548 | | E(DIHE)=3920.519 E(IMPR)=105.920 E(VDW )=3336.077 E(ELEC)=-44245.017 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=45.647 | | 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= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35311.446 grad(E)=0.745 E(BOND)=1137.014 E(ANGL)=381.489 | | E(DIHE)=3920.523 E(IMPR)=105.868 E(VDW )=3335.869 E(ELEC)=-44244.591 | | E(HARM)=0.000 E(CDIH)=6.731 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35313.374 grad(E)=0.522 E(BOND)=1136.865 E(ANGL)=380.983 | | E(DIHE)=3920.517 E(IMPR)=105.492 E(VDW )=3338.044 E(ELEC)=-44247.610 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=45.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1260929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-35313.862 grad(E)=0.720 E(BOND)=1137.065 E(ANGL)=380.768 | | E(DIHE)=3920.524 E(IMPR)=105.691 E(VDW )=3339.852 E(ELEC)=-44250.067 | | E(HARM)=0.000 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=45.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-35315.772 grad(E)=0.995 E(BOND)=1135.962 E(ANGL)=379.857 | | E(DIHE)=3920.579 E(IMPR)=106.089 E(VDW )=3343.294 E(ELEC)=-44253.723 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=45.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35315.818 grad(E)=0.858 E(BOND)=1136.046 E(ANGL)=379.936 | | E(DIHE)=3920.569 E(IMPR)=105.855 E(VDW )=3342.828 E(ELEC)=-44253.237 | | E(HARM)=0.000 E(CDIH)=6.777 E(NCS )=0.000 E(NOE )=45.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35317.921 grad(E)=0.675 E(BOND)=1135.248 E(ANGL)=379.570 | | E(DIHE)=3920.502 E(IMPR)=105.728 E(VDW )=3345.627 E(ELEC)=-44256.654 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=45.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-35317.933 grad(E)=0.727 E(BOND)=1135.220 E(ANGL)=379.563 | | E(DIHE)=3920.498 E(IMPR)=105.809 E(VDW )=3345.858 E(ELEC)=-44256.930 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=45.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-35319.867 grad(E)=0.601 E(BOND)=1135.339 E(ANGL)=380.368 | | E(DIHE)=3920.337 E(IMPR)=105.787 E(VDW )=3347.910 E(ELEC)=-44261.554 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=45.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-35320.065 grad(E)=0.796 E(BOND)=1135.560 E(ANGL)=380.838 | | E(DIHE)=3920.273 E(IMPR)=106.097 E(VDW )=3348.825 E(ELEC)=-44263.572 | | E(HARM)=0.000 E(CDIH)=6.670 E(NCS )=0.000 E(NOE )=45.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35321.416 grad(E)=1.003 E(BOND)=1135.898 E(ANGL)=381.800 | | E(DIHE)=3920.185 E(IMPR)=106.564 E(VDW )=3351.754 E(ELEC)=-44269.491 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=45.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-35321.625 grad(E)=0.702 E(BOND)=1135.706 E(ANGL)=381.477 | | E(DIHE)=3920.205 E(IMPR)=106.054 E(VDW )=3350.958 E(ELEC)=-44267.908 | | E(HARM)=0.000 E(CDIH)=6.662 E(NCS )=0.000 E(NOE )=45.219 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35323.232 grad(E)=0.526 E(BOND)=1135.301 E(ANGL)=381.275 | | E(DIHE)=3920.177 E(IMPR)=105.806 E(VDW )=3352.676 E(ELEC)=-44270.330 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=45.221 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-35323.474 grad(E)=0.712 E(BOND)=1135.264 E(ANGL)=381.277 | | E(DIHE)=3920.169 E(IMPR)=105.986 E(VDW )=3353.663 E(ELEC)=-44271.697 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=45.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-35324.736 grad(E)=1.006 E(BOND)=1134.439 E(ANGL)=380.722 | | E(DIHE)=3920.106 E(IMPR)=106.164 E(VDW )=3356.333 E(ELEC)=-44274.399 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=45.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-35324.877 grad(E)=0.745 E(BOND)=1134.566 E(ANGL)=380.805 | | E(DIHE)=3920.119 E(IMPR)=105.814 E(VDW )=3355.682 E(ELEC)=-44273.751 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=45.260 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35326.672 grad(E)=0.526 E(BOND)=1134.295 E(ANGL)=380.596 | | E(DIHE)=3919.977 E(IMPR)=105.407 E(VDW )=3357.772 E(ELEC)=-44276.654 | | E(HARM)=0.000 E(CDIH)=6.609 E(NCS )=0.000 E(NOE )=45.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-35326.823 grad(E)=0.665 E(BOND)=1134.343 E(ANGL)=380.609 | | E(DIHE)=3919.928 E(IMPR)=105.516 E(VDW )=3358.595 E(ELEC)=-44277.773 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=45.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-35328.751 grad(E)=0.540 E(BOND)=1135.637 E(ANGL)=381.197 | | E(DIHE)=3919.713 E(IMPR)=105.277 E(VDW )=3360.980 E(ELEC)=-44283.630 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=45.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-35328.871 grad(E)=0.677 E(BOND)=1136.187 E(ANGL)=381.471 | | E(DIHE)=3919.654 E(IMPR)=105.439 E(VDW )=3361.753 E(ELEC)=-44285.491 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=45.481 | | 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= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-35330.425 grad(E)=0.932 E(BOND)=1138.319 E(ANGL)=382.080 | | E(DIHE)=3919.823 E(IMPR)=105.678 E(VDW )=3364.892 E(ELEC)=-44293.498 | | E(HARM)=0.000 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=45.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-35330.521 grad(E)=0.742 E(BOND)=1137.821 E(ANGL)=381.905 | | E(DIHE)=3919.788 E(IMPR)=105.395 E(VDW )=3364.275 E(ELEC)=-44291.949 | | E(HARM)=0.000 E(CDIH)=6.647 E(NCS )=0.000 E(NOE )=45.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35332.293 grad(E)=0.612 E(BOND)=1138.633 E(ANGL)=381.731 | | E(DIHE)=3919.811 E(IMPR)=105.182 E(VDW )=3366.764 E(ELEC)=-44296.763 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=45.730 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-35332.303 grad(E)=0.657 E(BOND)=1138.729 E(ANGL)=381.737 | | E(DIHE)=3919.814 E(IMPR)=105.239 E(VDW )=3366.965 E(ELEC)=-44297.146 | | E(HARM)=0.000 E(CDIH)=6.618 E(NCS )=0.000 E(NOE )=45.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-35333.886 grad(E)=0.657 E(BOND)=1138.211 E(ANGL)=381.087 | | E(DIHE)=3919.677 E(IMPR)=105.276 E(VDW )=3369.141 E(ELEC)=-44299.680 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=45.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35333.919 grad(E)=0.757 E(BOND)=1138.184 E(ANGL)=381.016 | | E(DIHE)=3919.656 E(IMPR)=105.404 E(VDW )=3369.508 E(ELEC)=-44300.100 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=45.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-35335.235 grad(E)=0.785 E(BOND)=1137.969 E(ANGL)=380.672 | | E(DIHE)=3919.711 E(IMPR)=105.193 E(VDW )=3372.007 E(ELEC)=-44303.291 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=45.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-35335.282 grad(E)=0.653 E(BOND)=1137.953 E(ANGL)=380.698 | | E(DIHE)=3919.701 E(IMPR)=105.061 E(VDW )=3371.612 E(ELEC)=-44302.794 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=45.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35336.756 grad(E)=0.491 E(BOND)=1138.258 E(ANGL)=380.821 | | E(DIHE)=3919.727 E(IMPR)=104.675 E(VDW )=3373.162 E(ELEC)=-44305.955 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=46.021 | | 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= 124 ------ stepsize= 0.0002 ----------------------- | Etotal =-35337.179 grad(E)=0.712 E(BOND)=1138.799 E(ANGL)=381.104 | | E(DIHE)=3919.761 E(IMPR)=104.723 E(VDW )=3374.571 E(ELEC)=-44308.772 | | E(HARM)=0.000 E(CDIH)=6.575 E(NCS )=0.000 E(NOE )=46.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35338.181 grad(E)=1.106 E(BOND)=1139.872 E(ANGL)=381.545 | | E(DIHE)=3919.588 E(IMPR)=105.302 E(VDW )=3377.457 E(ELEC)=-44314.702 | | E(HARM)=0.000 E(CDIH)=6.656 E(NCS )=0.000 E(NOE )=46.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-35338.468 grad(E)=0.719 E(BOND)=1139.432 E(ANGL)=381.338 | | E(DIHE)=3919.640 E(IMPR)=104.692 E(VDW )=3376.521 E(ELEC)=-44312.806 | | E(HARM)=0.000 E(CDIH)=6.628 E(NCS )=0.000 E(NOE )=46.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35340.055 grad(E)=0.502 E(BOND)=1139.475 E(ANGL)=381.174 | | E(DIHE)=3919.680 E(IMPR)=104.434 E(VDW )=3378.477 E(ELEC)=-44316.020 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=46.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-35340.144 grad(E)=0.611 E(BOND)=1139.594 E(ANGL)=381.187 | | E(DIHE)=3919.697 E(IMPR)=104.553 E(VDW )=3379.073 E(ELEC)=-44316.980 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=46.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-35341.675 grad(E)=0.471 E(BOND)=1138.465 E(ANGL)=380.385 | | E(DIHE)=3919.918 E(IMPR)=104.267 E(VDW )=3380.922 E(ELEC)=-44318.330 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=46.125 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-35341.795 grad(E)=0.599 E(BOND)=1138.180 E(ANGL)=380.172 | | E(DIHE)=3920.004 E(IMPR)=104.366 E(VDW )=3381.613 E(ELEC)=-44318.822 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=46.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-35342.760 grad(E)=0.989 E(BOND)=1137.026 E(ANGL)=379.464 | | E(DIHE)=3920.011 E(IMPR)=104.975 E(VDW )=3384.101 E(ELEC)=-44321.061 | | E(HARM)=0.000 E(CDIH)=6.594 E(NCS )=0.000 E(NOE )=46.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-35342.941 grad(E)=0.689 E(BOND)=1137.263 E(ANGL)=379.612 | | E(DIHE)=3920.007 E(IMPR)=104.508 E(VDW )=3383.386 E(ELEC)=-44320.427 | | E(HARM)=0.000 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=46.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35344.260 grad(E)=0.529 E(BOND)=1137.334 E(ANGL)=379.814 | | E(DIHE)=3919.784 E(IMPR)=104.352 E(VDW )=3385.235 E(ELEC)=-44323.524 | | E(HARM)=0.000 E(CDIH)=6.644 E(NCS )=0.000 E(NOE )=46.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-35344.291 grad(E)=0.606 E(BOND)=1137.400 E(ANGL)=379.883 | | E(DIHE)=3919.747 E(IMPR)=104.432 E(VDW )=3385.567 E(ELEC)=-44324.069 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=46.094 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-35345.496 grad(E)=0.618 E(BOND)=1138.091 E(ANGL)=380.374 | | E(DIHE)=3919.658 E(IMPR)=104.426 E(VDW )=3387.162 E(ELEC)=-44327.926 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=46.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-35345.513 grad(E)=0.696 E(BOND)=1138.212 E(ANGL)=380.459 | | E(DIHE)=3919.647 E(IMPR)=104.517 E(VDW )=3387.379 E(ELEC)=-44328.443 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=46.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35346.932 grad(E)=0.497 E(BOND)=1139.385 E(ANGL)=381.117 | | E(DIHE)=3919.691 E(IMPR)=104.237 E(VDW )=3389.165 E(ELEC)=-44333.162 | | E(HARM)=0.000 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=45.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-35346.970 grad(E)=0.573 E(BOND)=1139.676 E(ANGL)=381.283 | | E(DIHE)=3919.701 E(IMPR)=104.302 E(VDW )=3389.514 E(ELEC)=-44334.066 | | E(HARM)=0.000 E(CDIH)=6.706 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-35348.271 grad(E)=0.481 E(BOND)=1139.690 E(ANGL)=380.822 | | E(DIHE)=3919.569 E(IMPR)=104.288 E(VDW )=3390.869 E(ELEC)=-44336.043 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=45.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-35348.413 grad(E)=0.644 E(BOND)=1139.822 E(ANGL)=380.694 | | E(DIHE)=3919.513 E(IMPR)=104.496 E(VDW )=3391.498 E(ELEC)=-44336.942 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=45.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-35349.397 grad(E)=0.833 E(BOND)=1139.835 E(ANGL)=379.799 | | E(DIHE)=3919.295 E(IMPR)=104.884 E(VDW )=3393.475 E(ELEC)=-44339.105 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=45.719 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-35349.508 grad(E)=0.614 E(BOND)=1139.768 E(ANGL)=379.974 | | E(DIHE)=3919.346 E(IMPR)=104.559 E(VDW )=3392.992 E(ELEC)=-44338.585 | | E(HARM)=0.000 E(CDIH)=6.697 E(NCS )=0.000 E(NOE )=45.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35350.792 grad(E)=0.431 E(BOND)=1140.061 E(ANGL)=379.706 | | E(DIHE)=3919.338 E(IMPR)=104.531 E(VDW )=3394.300 E(ELEC)=-44341.075 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=45.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-35350.932 grad(E)=0.552 E(BOND)=1140.320 E(ANGL)=379.665 | | E(DIHE)=3919.339 E(IMPR)=104.727 E(VDW )=3394.906 E(ELEC)=-44342.205 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=45.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-35352.269 grad(E)=0.498 E(BOND)=1141.228 E(ANGL)=380.085 | | E(DIHE)=3919.514 E(IMPR)=104.788 E(VDW )=3396.372 E(ELEC)=-44346.458 | | E(HARM)=0.000 E(CDIH)=6.619 E(NCS )=0.000 E(NOE )=45.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-35352.303 grad(E)=0.578 E(BOND)=1141.455 E(ANGL)=380.199 | | E(DIHE)=3919.550 E(IMPR)=104.903 E(VDW )=3396.646 E(ELEC)=-44347.238 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=45.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-35353.337 grad(E)=0.780 E(BOND)=1141.769 E(ANGL)=380.618 | | E(DIHE)=3919.433 E(IMPR)=105.309 E(VDW )=3398.280 E(ELEC)=-44350.899 | | E(HARM)=0.000 E(CDIH)=6.620 E(NCS )=0.000 E(NOE )=45.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-35353.403 grad(E)=0.619 E(BOND)=1141.650 E(ANGL)=380.501 | | E(DIHE)=3919.455 E(IMPR)=105.064 E(VDW )=3397.954 E(ELEC)=-44350.181 | | E(HARM)=0.000 E(CDIH)=6.614 E(NCS )=0.000 E(NOE )=45.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35354.561 grad(E)=0.541 E(BOND)=1140.969 E(ANGL)=380.391 | | E(DIHE)=3919.458 E(IMPR)=104.800 E(VDW )=3399.201 E(ELEC)=-44351.581 | | E(HARM)=0.000 E(CDIH)=6.673 E(NCS )=0.000 E(NOE )=45.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-35354.565 grad(E)=0.569 E(BOND)=1140.946 E(ANGL)=380.394 | | E(DIHE)=3919.459 E(IMPR)=104.819 E(VDW )=3399.270 E(ELEC)=-44351.657 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=45.527 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-35355.554 grad(E)=0.630 E(BOND)=1139.725 E(ANGL)=379.875 | | E(DIHE)=3919.610 E(IMPR)=104.760 E(VDW )=3400.239 E(ELEC)=-44351.984 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=45.533 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-35355.554 grad(E)=0.626 E(BOND)=1139.732 E(ANGL)=379.877 | | E(DIHE)=3919.609 E(IMPR)=104.756 E(VDW )=3400.232 E(ELEC)=-44351.982 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=45.533 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35356.596 grad(E)=0.486 E(BOND)=1139.086 E(ANGL)=379.783 | | E(DIHE)=3919.673 E(IMPR)=104.725 E(VDW )=3401.186 E(ELEC)=-44353.231 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=45.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-35356.599 grad(E)=0.510 E(BOND)=1139.063 E(ANGL)=379.786 | | E(DIHE)=3919.678 E(IMPR)=104.754 E(VDW )=3401.240 E(ELEC)=-44353.301 | | E(HARM)=0.000 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=45.547 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35357.588 grad(E)=0.387 E(BOND)=1139.328 E(ANGL)=380.163 | | E(DIHE)=3919.600 E(IMPR)=104.784 E(VDW )=3401.821 E(ELEC)=-44355.380 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=45.561 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-35357.784 grad(E)=0.544 E(BOND)=1139.668 E(ANGL)=380.510 | | E(DIHE)=3919.552 E(IMPR)=105.005 E(VDW )=3402.226 E(ELEC)=-44356.796 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=45.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-35358.400 grad(E)=0.879 E(BOND)=1140.407 E(ANGL)=381.078 | | E(DIHE)=3919.396 E(IMPR)=105.191 E(VDW )=3403.205 E(ELEC)=-44359.744 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=45.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-35358.585 grad(E)=0.571 E(BOND)=1140.105 E(ANGL)=380.854 | | E(DIHE)=3919.445 E(IMPR)=104.859 E(VDW )=3402.883 E(ELEC)=-44358.791 | | E(HARM)=0.000 E(CDIH)=6.463 E(NCS )=0.000 E(NOE )=45.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35359.623 grad(E)=0.397 E(BOND)=1140.167 E(ANGL)=380.756 | | E(DIHE)=3919.293 E(IMPR)=104.625 E(VDW )=3403.513 E(ELEC)=-44360.114 | | E(HARM)=0.000 E(CDIH)=6.506 E(NCS )=0.000 E(NOE )=45.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35359.723 grad(E)=0.502 E(BOND)=1140.290 E(ANGL)=380.781 | | E(DIHE)=3919.232 E(IMPR)=104.679 E(VDW )=3403.784 E(ELEC)=-44360.666 | | E(HARM)=0.000 E(CDIH)=6.532 E(NCS )=0.000 E(NOE )=45.647 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-35360.637 grad(E)=0.574 E(BOND)=1139.715 E(ANGL)=380.110 | | E(DIHE)=3919.238 E(IMPR)=104.785 E(VDW )=3404.408 E(ELEC)=-44361.109 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=45.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-35360.638 grad(E)=0.589 E(BOND)=1139.706 E(ANGL)=380.095 | | E(DIHE)=3919.238 E(IMPR)=104.802 E(VDW )=3404.424 E(ELEC)=-44361.120 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=45.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35361.509 grad(E)=0.524 E(BOND)=1139.651 E(ANGL)=379.745 | | E(DIHE)=3919.209 E(IMPR)=104.708 E(VDW )=3405.098 E(ELEC)=-44362.150 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=45.745 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-35361.511 grad(E)=0.500 E(BOND)=1139.644 E(ANGL)=379.755 | | E(DIHE)=3919.210 E(IMPR)=104.688 E(VDW )=3405.067 E(ELEC)=-44362.103 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=45.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35362.332 grad(E)=0.423 E(BOND)=1140.176 E(ANGL)=379.920 | | E(DIHE)=3919.197 E(IMPR)=104.558 E(VDW )=3405.508 E(ELEC)=-44363.958 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=45.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-35362.405 grad(E)=0.553 E(BOND)=1140.441 E(ANGL)=380.022 | | E(DIHE)=3919.193 E(IMPR)=104.661 E(VDW )=3405.688 E(ELEC)=-44364.693 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=45.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-35363.188 grad(E)=0.561 E(BOND)=1141.607 E(ANGL)=380.498 | | E(DIHE)=3919.269 E(IMPR)=104.708 E(VDW )=3406.237 E(ELEC)=-44367.883 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=45.871 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-35363.200 grad(E)=0.498 E(BOND)=1141.458 E(ANGL)=380.433 | | E(DIHE)=3919.260 E(IMPR)=104.641 E(VDW )=3406.175 E(ELEC)=-44367.532 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=45.864 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35364.102 grad(E)=0.343 E(BOND)=1141.546 E(ANGL)=380.098 | | E(DIHE)=3919.281 E(IMPR)=104.606 E(VDW )=3406.464 E(ELEC)=-44368.518 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=45.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-35364.250 grad(E)=0.455 E(BOND)=1141.713 E(ANGL)=379.961 | | E(DIHE)=3919.298 E(IMPR)=104.778 E(VDW )=3406.645 E(ELEC)=-44369.106 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=45.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-35365.271 grad(E)=0.403 E(BOND)=1140.691 E(ANGL)=379.091 | | E(DIHE)=3919.377 E(IMPR)=104.649 E(VDW )=3406.894 E(ELEC)=-44368.418 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=45.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-35365.306 grad(E)=0.478 E(BOND)=1140.526 E(ANGL)=378.937 | | E(DIHE)=3919.396 E(IMPR)=104.700 E(VDW )=3406.954 E(ELEC)=-44368.263 | | E(HARM)=0.000 E(CDIH)=6.502 E(NCS )=0.000 E(NOE )=45.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-35365.824 grad(E)=0.801 E(BOND)=1140.118 E(ANGL)=378.904 | | E(DIHE)=3919.407 E(IMPR)=105.138 E(VDW )=3407.145 E(ELEC)=-44368.992 | | E(HARM)=0.000 E(CDIH)=6.490 E(NCS )=0.000 E(NOE )=45.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-35366.006 grad(E)=0.511 E(BOND)=1140.190 E(ANGL)=378.874 | | E(DIHE)=3919.401 E(IMPR)=104.752 E(VDW )=3407.075 E(ELEC)=-44368.749 | | E(HARM)=0.000 E(CDIH)=6.492 E(NCS )=0.000 E(NOE )=45.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35366.815 grad(E)=0.413 E(BOND)=1140.278 E(ANGL)=379.213 | | E(DIHE)=3919.318 E(IMPR)=104.645 E(VDW )=3407.210 E(ELEC)=-44369.962 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=45.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-35366.835 grad(E)=0.478 E(BOND)=1140.326 E(ANGL)=379.296 | | E(DIHE)=3919.303 E(IMPR)=104.693 E(VDW )=3407.237 E(ELEC)=-44370.182 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=45.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-35367.552 grad(E)=0.519 E(BOND)=1140.493 E(ANGL)=379.918 | | E(DIHE)=3919.163 E(IMPR)=104.762 E(VDW )=3407.353 E(ELEC)=-44371.725 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=45.969 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35367.552 grad(E)=0.526 E(BOND)=1140.498 E(ANGL)=379.929 | | E(DIHE)=3919.161 E(IMPR)=104.770 E(VDW )=3407.355 E(ELEC)=-44371.748 | | E(HARM)=0.000 E(CDIH)=6.515 E(NCS )=0.000 E(NOE )=45.969 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35368.285 grad(E)=0.447 E(BOND)=1140.322 E(ANGL)=380.312 | | E(DIHE)=3919.100 E(IMPR)=104.833 E(VDW )=3407.433 E(ELEC)=-44372.707 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=45.935 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35368.285 grad(E)=0.457 E(BOND)=1140.322 E(ANGL)=380.323 | | E(DIHE)=3919.099 E(IMPR)=104.844 E(VDW )=3407.435 E(ELEC)=-44372.728 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=45.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-35368.989 grad(E)=0.366 E(BOND)=1139.690 E(ANGL)=380.001 | | E(DIHE)=3919.091 E(IMPR)=104.797 E(VDW )=3407.384 E(ELEC)=-44372.305 | | E(HARM)=0.000 E(CDIH)=6.470 E(NCS )=0.000 E(NOE )=45.884 | | E(COUP)=0.000 E(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 =-35369.039 grad(E)=0.465 E(BOND)=1139.516 E(ANGL)=379.916 | | E(DIHE)=3919.089 E(IMPR)=104.892 E(VDW )=3407.370 E(ELEC)=-44372.155 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=45.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-35369.607 grad(E)=0.602 E(BOND)=1139.211 E(ANGL)=379.603 | | E(DIHE)=3919.118 E(IMPR)=104.943 E(VDW )=3407.177 E(ELEC)=-44371.932 | | E(HARM)=0.000 E(CDIH)=6.479 E(NCS )=0.000 E(NOE )=45.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-35369.644 grad(E)=0.477 E(BOND)=1139.243 E(ANGL)=379.647 | | E(DIHE)=3919.112 E(IMPR)=104.836 E(VDW )=3407.213 E(ELEC)=-44371.977 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=45.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35370.392 grad(E)=0.340 E(BOND)=1139.682 E(ANGL)=379.730 | | E(DIHE)=3919.176 E(IMPR)=104.637 E(VDW )=3407.017 E(ELEC)=-44372.881 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=45.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-35370.437 grad(E)=0.416 E(BOND)=1139.866 E(ANGL)=379.786 | | E(DIHE)=3919.197 E(IMPR)=104.676 E(VDW )=3406.960 E(ELEC)=-44373.160 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=45.737 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-35371.238 grad(E)=0.328 E(BOND)=1140.847 E(ANGL)=380.275 | | E(DIHE)=3919.224 E(IMPR)=104.478 E(VDW )=3406.858 E(ELEC)=-44375.053 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=45.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-35371.338 grad(E)=0.440 E(BOND)=1141.440 E(ANGL)=380.586 | | E(DIHE)=3919.241 E(IMPR)=104.491 E(VDW )=3406.814 E(ELEC)=-44375.996 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=45.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-35371.577 grad(E)=0.876 E(BOND)=1142.281 E(ANGL)=380.867 | | E(DIHE)=3919.327 E(IMPR)=104.966 E(VDW )=3406.614 E(ELEC)=-44377.572 | | E(HARM)=0.000 E(CDIH)=6.422 E(NCS )=0.000 E(NOE )=45.517 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-35371.857 grad(E)=0.478 E(BOND)=1141.864 E(ANGL)=380.710 | | E(DIHE)=3919.289 E(IMPR)=104.494 E(VDW )=3406.693 E(ELEC)=-44376.907 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=45.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35372.531 grad(E)=0.336 E(BOND)=1141.615 E(ANGL)=380.356 | | E(DIHE)=3919.333 E(IMPR)=104.430 E(VDW )=3406.520 E(ELEC)=-44376.730 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=45.498 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-35372.597 grad(E)=0.432 E(BOND)=1141.572 E(ANGL)=380.245 | | E(DIHE)=3919.353 E(IMPR)=104.509 E(VDW )=3406.450 E(ELEC)=-44376.653 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=45.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-35373.161 grad(E)=0.484 E(BOND)=1141.263 E(ANGL)=379.947 | | E(DIHE)=3919.288 E(IMPR)=104.668 E(VDW )=3406.286 E(ELEC)=-44376.508 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=45.408 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-35373.161 grad(E)=0.475 E(BOND)=1141.268 E(ANGL)=379.952 | | E(DIHE)=3919.289 E(IMPR)=104.657 E(VDW )=3406.289 E(ELEC)=-44376.511 | | E(HARM)=0.000 E(CDIH)=6.484 E(NCS )=0.000 E(NOE )=45.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35373.847 grad(E)=0.333 E(BOND)=1141.157 E(ANGL)=379.927 | | E(DIHE)=3919.215 E(IMPR)=104.703 E(VDW )=3406.130 E(ELEC)=-44376.862 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=45.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-35373.880 grad(E)=0.402 E(BOND)=1141.169 E(ANGL)=379.946 | | E(DIHE)=3919.195 E(IMPR)=104.793 E(VDW )=3406.089 E(ELEC)=-44376.957 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=45.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-35374.505 grad(E)=0.359 E(BOND)=1141.385 E(ANGL)=380.446 | | E(DIHE)=3919.162 E(IMPR)=104.771 E(VDW )=3405.894 E(ELEC)=-44378.046 | | E(HARM)=0.000 E(CDIH)=6.523 E(NCS )=0.000 E(NOE )=45.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-35374.548 grad(E)=0.456 E(BOND)=1141.501 E(ANGL)=380.642 | | E(DIHE)=3919.152 E(IMPR)=104.853 E(VDW )=3405.831 E(ELEC)=-44378.413 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=45.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35375.011 grad(E)=0.556 E(BOND)=1141.564 E(ANGL)=381.171 | | E(DIHE)=3919.053 E(IMPR)=104.889 E(VDW )=3405.503 E(ELEC)=-44379.086 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=45.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-35375.059 grad(E)=0.416 E(BOND)=1141.520 E(ANGL)=381.029 | | E(DIHE)=3919.075 E(IMPR)=104.777 E(VDW )=3405.577 E(ELEC)=-44378.930 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=45.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.021, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.361 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.221 E(NOE)= 2.441 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.123 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.435 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.285 E(NOE)= 4.074 ========== spectrum 1 restraint 1615 ========== set-i-atoms 76 LEU HD11 76 LEU HD12 76 LEU HD13 76 LEU HD21 76 LEU HD22 76 LEU HD23 set-j-atoms 77 MET HN R= 4.134 NOE= 0.00 (- 0.00/+ 3.85) Delta= -0.284 E(NOE)= 4.032 NOEPRI: RMS diff. = 0.021, #(violat.> 0.2)= 4 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(viol.> 0.2)= 4 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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= 3.361 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.221 E(NOE)= 2.441 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.123 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.252 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.102 E(NOE)= 0.519 ========== spectrum 1 restraint 355 ========== set-i-atoms 137 ARG HG1 set-j-atoms 138 LEU HD11 138 LEU HD12 138 LEU HD13 R= 5.306 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.176 E(NOE)= 1.557 ========== spectrum 1 restraint 466 ========== set-i-atoms 32 ILE HG21 32 ILE HG22 32 ILE HG23 set-j-atoms 33 ASN HD22 R= 5.592 NOE= 0.00 (- 0.00/+ 5.41) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 541 ========== set-i-atoms 146 THR HG21 146 THR HG22 146 THR HG23 set-j-atoms 147 PHE HE1 147 PHE HE2 R= 5.089 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.149 E(NOE)= 1.116 ========== spectrum 1 restraint 542 ========== set-i-atoms 117 MET HE1 117 MET HE2 117 MET HE3 set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 4.602 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.122 E(NOE)= 0.739 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.435 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.285 E(NOE)= 4.074 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.272 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.192 E(NOE)= 1.841 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.934 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.523 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.153 E(NOE)= 1.172 ========== spectrum 1 restraint 671 ========== set-i-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 set-j-atoms 84 LEU HN R= 4.785 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.105 E(NOE)= 0.548 ========== spectrum 1 restraint 1074 ========== set-i-atoms 86 ASN HD21 set-j-atoms 90 VAL HB R= 5.016 NOE= 0.00 (- 0.00/+ 4.91) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 1084 ========== set-i-atoms 32 ILE HN set-j-atoms 39 THR HG21 39 THR HG22 39 THR HG23 R= 4.283 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 1146 ========== set-i-atoms 18 HIS HD2 set-j-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.799 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 1205 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD11 15 LEU HD12 15 LEU HD13 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 2.855 NOE= 0.00 (- 0.00/+ 2.75) Delta= -0.105 E(NOE)= 0.548 ========== 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= 4.181 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.191 E(NOE)= 1.827 ========== spectrum 1 restraint 1521 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HN R= 4.588 NOE= 0.00 (- 0.00/+ 4.47) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 1615 ========== set-i-atoms 76 LEU HD11 76 LEU HD12 76 LEU HD13 76 LEU HD21 76 LEU HD22 76 LEU HD23 set-j-atoms 77 MET HN R= 4.134 NOE= 0.00 (- 0.00/+ 3.85) Delta= -0.284 E(NOE)= 4.032 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.401 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.191 E(NOE)= 1.821 ========== 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= 4.196 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.156 E(NOE)= 1.215 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.554 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.154 E(NOE)= 1.191 ========== spectrum 1 restraint 1954 ========== set-i-atoms 151 MET HN set-j-atoms 151 MET HG1 151 MET HG2 R= 3.828 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.128 E(NOE)= 0.818 NOEPRI: RMS diff. = 0.021, #(violat.> 0.1)= 24 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.021, #(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 $RMS_NOE set to 0.213579E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.753 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.752842 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 CB | 33 CG ) 1.465 1.516 -0.051 0.643 250.000 ( 32 C | 33 N ) 1.275 1.329 -0.054 0.730 250.000 ( 111 C | 112 N ) 1.274 1.329 -0.055 0.764 250.000 ( 129 C | 130 N ) 1.269 1.329 -0.060 0.894 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192307E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 CG | 15 CD2 | 15 HD22) 101.818 109.473 -7.654 0.892 50.000 ( 33 N | 33 CA | 33 CB ) 104.924 110.476 -5.552 2.348 250.000 ( 36 N | 36 CA | 36 HA ) 102.778 108.051 -5.273 0.424 50.000 ( 36 HA | 36 CA | 36 C ) 103.754 108.991 -5.237 0.418 50.000 ( 38 HH11| 38 NH1 | 38 HH12) 114.767 120.002 -5.235 0.417 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.658 120.002 -5.344 0.435 50.000 ( 54 CG | 54 CD | 54 HD2 ) 102.736 108.724 -5.988 0.546 50.000 ( 54 HH11| 54 NH1 | 54 HH12) 114.798 120.002 -5.204 0.412 50.000 ( 58 HH11| 58 NH1 | 58 HH12) 112.731 120.002 -7.271 0.805 50.000 ( 60 CZ | 60 OH | 60 HH ) 104.074 109.498 -5.424 0.448 50.000 ( 77 SD | 77 CE | 77 HE3 ) 103.893 109.470 -5.577 0.474 50.000 ( 97 CZ | 97 NH1 | 97 HH11) 126.360 119.999 6.361 0.616 50.000 ( 97 HH11| 97 NH1 | 97 HH12) 114.172 120.002 -5.829 0.518 50.000 ( 104 HH21| 104 NH2 | 104 HH22) 114.217 120.002 -5.784 0.510 50.000 ( 117 CB | 117 CG | 117 HG2 ) 103.510 108.724 -5.213 0.414 50.000 ( 121 N | 121 CA | 121 HA ) 99.763 108.051 -8.288 1.046 50.000 ( 121 N | 121 CA | 121 CB ) 116.437 110.476 5.960 2.705 250.000 ( 121 N | 121 CA | 121 C ) 117.615 111.140 6.475 3.193 250.000 ( 121 HA | 121 CA | 121 C ) 101.565 108.991 -7.426 0.840 50.000 ( 130 N | 130 CA | 130 C ) 101.957 111.140 -9.182 6.421 250.000 ( 137 HH11| 137 NH1 | 137 HH12) 113.455 120.002 -6.547 0.653 50.000 ( 170 HH11| 170 NH1 | 170 HH12) 114.482 120.002 -5.519 0.464 50.000 ( 173 N | 173 CA | 173 C ) 105.462 111.140 -5.677 2.454 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 23 RMS deviation= 1.035 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.03522 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 23.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -173.309 180.000 -6.691 1.364 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -170.628 180.000 -9.372 2.675 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -173.954 180.000 -6.046 1.113 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -168.651 180.000 -11.349 3.923 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) -173.833 180.000 -6.167 1.158 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) -173.739 180.000 -6.261 1.194 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 170.486 180.000 9.514 2.757 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -174.469 180.000 -5.531 0.932 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -173.583 180.000 -6.417 1.254 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 172.942 180.000 7.058 1.518 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) 174.738 180.000 5.262 0.843 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -173.810 180.000 -6.190 1.167 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.876 180.000 6.124 1.142 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.322 180.000 5.678 0.982 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 173.720 180.000 6.280 1.201 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -173.544 180.000 -6.456 1.270 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) -169.818 180.000 -10.182 3.158 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -170.596 180.000 -9.404 2.694 100.000 0 ( 119 CA | 119 C | 120 N | 120 CA ) -171.270 180.000 -8.730 2.322 100.000 0 ( 135 CA | 135 C | 136 N | 136 CA ) 174.476 180.000 5.524 0.930 100.000 0 ( 137 CA | 137 C | 138 N | 138 CA ) -174.989 180.000 -5.011 0.765 100.000 0 ( 138 CA | 138 C | 139 N | 139 CA ) 172.373 180.000 7.627 1.772 100.000 0 ( 146 CA | 146 C | 147 N | 147 CA ) -173.444 180.000 -6.556 1.309 100.000 0 ( 169 CA | 169 C | 170 N | 170 CA ) -174.710 180.000 -5.290 0.853 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 174.779 180.000 5.221 0.830 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.331 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.33064 (real) X-PLOR> evaluate ($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 9364 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9364 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 266271 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6118.965 grad(E)=2.659 E(BOND)=84.395 E(ANGL)=295.276 | | E(DIHE)=783.815 E(IMPR)=104.777 E(VDW )=-688.951 E(ELEC)=-6750.169 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=45.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 2794 atoms have been selected out of 9364 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_4.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= 9364 current= 0 HEAP: maximum use= 3562800 current use= 822672 X-PLOR: total CPU time= 1856.3700 s X-PLOR: entry time at 11:28:47 4-Feb-06 X-PLOR: exit time at 11:59:45 4-Feb-06