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 11:37:36 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_20.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_20.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_20.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_20.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_20.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4591.28 COOR>REMARK E-NOE_restraints: 27.7396 COOR>REMARK E-CDIH_restraints: 6.3695 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.670121E-02 COOR>REMARK RMS-CDIH_restraints: 0.743754 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 19 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 11:33:24 created by user: COOR>ATOM 1 HA1 GLY 1 8.057 -3.005 6.130 1.00 37.42 COOR>ATOM 2 HA2 GLY 1 9.335 -4.183 6.386 1.00 37.42 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 31.236000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.103000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.354000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.242000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.051000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.708000 X-PLOR>evaluate ($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= 2800(MAXA= 36000) NBOND= 2832(MAXB= 36000) NTHETA= 5115(MAXT= 36000) NGRP= 177(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3448(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 5331(MAXT= 36000) NGRP= 393(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2905(MAXA= 36000) NBOND= 2902(MAXB= 36000) NTHETA= 5150(MAXT= 36000) NGRP= 212(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3334(MAXB= 36000) NTHETA= 5366(MAXT= 36000) NGRP= 428(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2954(MAXB= 36000) NTHETA= 5176(MAXT= 36000) NGRP= 238(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3386(MAXB= 36000) NTHETA= 5392(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2983(MAXA= 36000) NBOND= 2954(MAXB= 36000) NTHETA= 5176(MAXT= 36000) NGRP= 238(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3386(MAXB= 36000) NTHETA= 5392(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2995(MAXA= 36000) NBOND= 2962(MAXB= 36000) NTHETA= 5180(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3643(MAXA= 36000) NBOND= 3394(MAXB= 36000) NTHETA= 5396(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3184(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 5243(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3832(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 5459(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3292(MAXA= 36000) NBOND= 3160(MAXB= 36000) NTHETA= 5279(MAXT= 36000) NGRP= 341(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3940(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 557(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3376(MAXA= 36000) NBOND= 3216(MAXB= 36000) NTHETA= 5307(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3648(MAXB= 36000) NTHETA= 5523(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3514(MAXA= 36000) NBOND= 3308(MAXB= 36000) NTHETA= 5353(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4162(MAXA= 36000) NBOND= 3740(MAXB= 36000) NTHETA= 5569(MAXT= 36000) NGRP= 631(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3547(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 5364(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4195(MAXA= 36000) NBOND= 3762(MAXB= 36000) NTHETA= 5580(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3547(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 5364(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4195(MAXA= 36000) NBOND= 3762(MAXB= 36000) NTHETA= 5580(MAXT= 36000) NGRP= 642(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3721(MAXA= 36000) NBOND= 3446(MAXB= 36000) NTHETA= 5422(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 5638(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3919(MAXA= 36000) NBOND= 3578(MAXB= 36000) NTHETA= 5488(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4567(MAXA= 36000) NBOND= 4010(MAXB= 36000) NTHETA= 5704(MAXT= 36000) NGRP= 766(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4117(MAXA= 36000) NBOND= 3710(MAXB= 36000) NTHETA= 5554(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 4142(MAXB= 36000) NTHETA= 5770(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3770(MAXB= 36000) NTHETA= 5584(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4855(MAXA= 36000) NBOND= 4202(MAXB= 36000) NTHETA= 5800(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4261(MAXA= 36000) NBOND= 3806(MAXB= 36000) NTHETA= 5602(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4909(MAXA= 36000) NBOND= 4238(MAXB= 36000) NTHETA= 5818(MAXT= 36000) NGRP= 880(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4555(MAXA= 36000) NBOND= 4002(MAXB= 36000) NTHETA= 5700(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5203(MAXA= 36000) NBOND= 4434(MAXB= 36000) NTHETA= 5916(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4765(MAXA= 36000) NBOND= 4142(MAXB= 36000) NTHETA= 5770(MAXT= 36000) NGRP= 832(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 5986(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4873(MAXA= 36000) NBOND= 4214(MAXB= 36000) NTHETA= 5806(MAXT= 36000) NGRP= 868(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5521(MAXA= 36000) NBOND= 4646(MAXB= 36000) NTHETA= 6022(MAXT= 36000) NGRP= 1084(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4885(MAXA= 36000) NBOND= 4222(MAXB= 36000) NTHETA= 5810(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5533(MAXA= 36000) NBOND= 4654(MAXB= 36000) NTHETA= 6026(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5002(MAXA= 36000) NBOND= 4300(MAXB= 36000) NTHETA= 5849(MAXT= 36000) NGRP= 911(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5650(MAXA= 36000) NBOND= 4732(MAXB= 36000) NTHETA= 6065(MAXT= 36000) NGRP= 1127(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5011(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 5852(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5011(MAXA= 36000) NBOND= 4306(MAXB= 36000) NTHETA= 5852(MAXT= 36000) NGRP= 914(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4738(MAXB= 36000) NTHETA= 6068(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4394(MAXB= 36000) NTHETA= 5896(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4826(MAXB= 36000) NTHETA= 6112(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4544(MAXB= 36000) NTHETA= 5971(MAXT= 36000) NGRP= 1033(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6016(MAXA= 36000) NBOND= 4976(MAXB= 36000) NTHETA= 6187(MAXT= 36000) NGRP= 1249(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 5986(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6061(MAXA= 36000) NBOND= 5006(MAXB= 36000) NTHETA= 6202(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5413(MAXA= 36000) NBOND= 4574(MAXB= 36000) NTHETA= 5986(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6061(MAXA= 36000) NBOND= 5006(MAXB= 36000) NTHETA= 6202(MAXT= 36000) NGRP= 1264(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5587(MAXA= 36000) NBOND= 4690(MAXB= 36000) NTHETA= 6044(MAXT= 36000) NGRP= 1106(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6235(MAXA= 36000) NBOND= 5122(MAXB= 36000) NTHETA= 6260(MAXT= 36000) NGRP= 1322(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5596(MAXA= 36000) NBOND= 4696(MAXB= 36000) NTHETA= 6047(MAXT= 36000) NGRP= 1109(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 5128(MAXB= 36000) NTHETA= 6263(MAXT= 36000) NGRP= 1325(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5833(MAXA= 36000) NBOND= 4854(MAXB= 36000) NTHETA= 6126(MAXT= 36000) NGRP= 1188(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6481(MAXA= 36000) NBOND= 5286(MAXB= 36000) NTHETA= 6342(MAXT= 36000) NGRP= 1404(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4870(MAXB= 36000) NTHETA= 6134(MAXT= 36000) NGRP= 1196(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6505(MAXA= 36000) NBOND= 5302(MAXB= 36000) NTHETA= 6350(MAXT= 36000) NGRP= 1412(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4944(MAXB= 36000) NTHETA= 6171(MAXT= 36000) NGRP= 1233(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6616(MAXA= 36000) NBOND= 5376(MAXB= 36000) NTHETA= 6387(MAXT= 36000) NGRP= 1449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6124(MAXA= 36000) NBOND= 5048(MAXB= 36000) NTHETA= 6223(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6772(MAXA= 36000) NBOND= 5480(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6349(MAXA= 36000) NBOND= 5198(MAXB= 36000) NTHETA= 6298(MAXT= 36000) NGRP= 1360(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6997(MAXA= 36000) NBOND= 5630(MAXB= 36000) NTHETA= 6514(MAXT= 36000) NGRP= 1576(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5202(MAXB= 36000) NTHETA= 6300(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7003(MAXA= 36000) NBOND= 5634(MAXB= 36000) NTHETA= 6516(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 6502(MAXA= 36000) NBOND= 5300(MAXB= 36000) NTHETA= 6349(MAXT= 36000) NGRP= 1411(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7150(MAXA= 36000) NBOND= 5732(MAXB= 36000) NTHETA= 6565(MAXT= 36000) NGRP= 1627(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6517(MAXA= 36000) NBOND= 5310(MAXB= 36000) NTHETA= 6354(MAXT= 36000) NGRP= 1416(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7165(MAXA= 36000) NBOND= 5742(MAXB= 36000) NTHETA= 6570(MAXT= 36000) NGRP= 1632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6517(MAXA= 36000) NBOND= 5310(MAXB= 36000) NTHETA= 6354(MAXT= 36000) NGRP= 1416(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7165(MAXA= 36000) NBOND= 5742(MAXB= 36000) NTHETA= 6570(MAXT= 36000) NGRP= 1632(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6547(MAXA= 36000) NBOND= 5330(MAXB= 36000) NTHETA= 6364(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5762(MAXB= 36000) NTHETA= 6580(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6664(MAXA= 36000) NBOND= 5408(MAXB= 36000) NTHETA= 6403(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7312(MAXA= 36000) NBOND= 5840(MAXB= 36000) NTHETA= 6619(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6694(MAXA= 36000) NBOND= 5428(MAXB= 36000) NTHETA= 6413(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7342(MAXA= 36000) NBOND= 5860(MAXB= 36000) NTHETA= 6629(MAXT= 36000) NGRP= 1691(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6694(MAXA= 36000) NBOND= 5428(MAXB= 36000) NTHETA= 6413(MAXT= 36000) NGRP= 1475(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7342(MAXA= 36000) NBOND= 5860(MAXB= 36000) NTHETA= 6629(MAXT= 36000) NGRP= 1691(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6847(MAXA= 36000) NBOND= 5530(MAXB= 36000) NTHETA= 6464(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7495(MAXA= 36000) NBOND= 5962(MAXB= 36000) NTHETA= 6680(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 7198(MAXA= 36000) NBOND= 5764(MAXB= 36000) NTHETA= 6581(MAXT= 36000) NGRP= 1643(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6196(MAXB= 36000) NTHETA= 6797(MAXT= 36000) NGRP= 1859(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7198(MAXA= 36000) NBOND= 5764(MAXB= 36000) NTHETA= 6581(MAXT= 36000) NGRP= 1643(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6196(MAXB= 36000) NTHETA= 6797(MAXT= 36000) NGRP= 1859(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7294(MAXA= 36000) NBOND= 5828(MAXB= 36000) NTHETA= 6613(MAXT= 36000) NGRP= 1675(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7942(MAXA= 36000) NBOND= 6260(MAXB= 36000) NTHETA= 6829(MAXT= 36000) NGRP= 1891(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7525(MAXA= 36000) NBOND= 5982(MAXB= 36000) NTHETA= 6690(MAXT= 36000) NGRP= 1752(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8173(MAXA= 36000) NBOND= 6414(MAXB= 36000) NTHETA= 6906(MAXT= 36000) NGRP= 1968(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7630(MAXA= 36000) NBOND= 6052(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1787(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8278(MAXA= 36000) NBOND= 6484(MAXB= 36000) NTHETA= 6941(MAXT= 36000) NGRP= 2003(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7630(MAXA= 36000) NBOND= 6052(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1787(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8278(MAXA= 36000) NBOND= 6484(MAXB= 36000) NTHETA= 6941(MAXT= 36000) NGRP= 2003(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7630(MAXA= 36000) NBOND= 6052(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1787(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8278(MAXA= 36000) NBOND= 6484(MAXB= 36000) NTHETA= 6941(MAXT= 36000) NGRP= 2003(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7654(MAXA= 36000) NBOND= 6068(MAXB= 36000) NTHETA= 6733(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8302(MAXA= 36000) NBOND= 6500(MAXB= 36000) NTHETA= 6949(MAXT= 36000) NGRP= 2011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(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= 7660(MAXA= 36000) NBOND= 6072(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1797(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 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 3 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 1 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN: 2 atoms have been selected out of 7660 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 7660 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 7660 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 7660 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 7660 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4866 atoms have been selected out of 7660 SELRPN: 4866 atoms have been selected out of 7660 SELRPN: 4866 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7660 SELRPN: 2794 atoms have been selected out of 7660 SELRPN: 2794 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 14598 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20532 exclusions, 7197 interactions(1-4) and 13335 GB exclusions NBONDS: found 752721 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15233.588 grad(E)=10.009 E(BOND)=2.851 E(ANGL)=4.905 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1026.737 E(ELEC)=-17457.204 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15325.361 grad(E)=8.743 E(BOND)=6.206 E(ANGL)=9.768 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1018.273 E(ELEC)=-17548.732 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15538.864 grad(E)=7.536 E(BOND)=129.731 E(ANGL)=182.933 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=977.019 E(ELEC)=-18017.671 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15760.933 grad(E)=5.851 E(BOND)=299.922 E(ANGL)=78.492 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=947.093 E(ELEC)=-18275.564 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15852.251 grad(E)=6.373 E(BOND)=602.856 E(ANGL)=16.894 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=915.408 E(ELEC)=-18576.533 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16155.967 grad(E)=5.757 E(BOND)=655.609 E(ANGL)=19.919 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=920.724 E(ELEC)=-18941.342 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-16366.208 grad(E)=8.300 E(BOND)=1076.334 E(ANGL)=48.630 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=951.151 E(ELEC)=-19631.448 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16875.526 grad(E)=11.404 E(BOND)=902.562 E(ANGL)=130.345 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1021.020 E(ELEC)=-20118.577 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16875.615 grad(E)=11.279 E(BOND)=902.397 E(ANGL)=125.679 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1019.529 E(ELEC)=-20112.344 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17424.364 grad(E)=9.023 E(BOND)=865.290 E(ANGL)=110.186 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1100.387 E(ELEC)=-20689.351 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17425.424 grad(E)=8.739 E(BOND)=859.082 E(ANGL)=97.191 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1095.210 E(ELEC)=-20666.031 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17641.213 grad(E)=6.990 E(BOND)=517.595 E(ANGL)=70.850 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1078.820 E(ELEC)=-20497.601 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17650.237 grad(E)=5.978 E(BOND)=558.643 E(ANGL)=46.909 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1081.076 E(ELEC)=-20525.989 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17751.915 grad(E)=5.029 E(BOND)=433.313 E(ANGL)=22.108 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1075.978 E(ELEC)=-20472.437 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17776.244 grad(E)=5.681 E(BOND)=363.709 E(ANGL)=28.760 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1072.666 E(ELEC)=-20430.503 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17856.322 grad(E)=6.212 E(BOND)=271.152 E(ANGL)=137.313 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1054.462 E(ELEC)=-20508.373 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17860.641 grad(E)=5.557 E(BOND)=284.771 E(ANGL)=102.071 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1057.449 E(ELEC)=-20494.056 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17984.008 grad(E)=5.266 E(BOND)=223.521 E(ANGL)=95.981 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1047.674 E(ELEC)=-20540.308 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-18107.143 grad(E)=6.858 E(BOND)=217.037 E(ANGL)=96.317 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1039.403 E(ELEC)=-20649.023 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752727 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18385.939 grad(E)=7.380 E(BOND)=404.140 E(ANGL)=64.574 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=999.031 E(ELEC)=-21042.808 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-18390.902 grad(E)=7.952 E(BOND)=449.939 E(ANGL)=77.088 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=996.186 E(ELEC)=-21103.239 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18493.507 grad(E)=7.678 E(BOND)=898.770 E(ANGL)=85.275 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=949.827 E(ELEC)=-21616.503 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-18564.973 grad(E)=5.127 E(BOND)=672.821 E(ANGL)=26.298 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=963.751 E(ELEC)=-21416.968 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18621.951 grad(E)=4.744 E(BOND)=598.368 E(ANGL)=24.170 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=959.591 E(ELEC)=-21393.203 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-18665.950 grad(E)=5.458 E(BOND)=507.327 E(ANGL)=32.807 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=952.590 E(ELEC)=-21347.798 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-18735.021 grad(E)=6.821 E(BOND)=429.667 E(ANGL)=101.528 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=967.022 E(ELEC)=-21422.362 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-18743.868 grad(E)=5.744 E(BOND)=443.212 E(ANGL)=65.050 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=962.586 E(ELEC)=-21403.839 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18848.258 grad(E)=5.686 E(BOND)=407.424 E(ANGL)=79.425 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=994.530 E(ELEC)=-21518.760 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18861.635 grad(E)=6.299 E(BOND)=414.795 E(ANGL)=98.595 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1016.673 E(ELEC)=-21580.822 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-18920.046 grad(E)=6.520 E(BOND)=366.301 E(ANGL)=55.220 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1039.445 E(ELEC)=-21570.135 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-18938.581 grad(E)=5.017 E(BOND)=376.732 E(ANGL)=37.939 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1031.275 E(ELEC)=-21573.651 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18992.182 grad(E)=4.741 E(BOND)=381.975 E(ANGL)=33.074 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1038.021 E(ELEC)=-21634.376 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0016 ----------------------- | Etotal =-19105.612 grad(E)=6.144 E(BOND)=506.215 E(ANGL)=63.577 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1083.093 E(ELEC)=-21947.621 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 753301 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-19186.339 grad(E)=7.876 E(BOND)=723.977 E(ANGL)=100.275 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1141.847 E(ELEC)=-22341.563 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-19216.508 grad(E)=5.913 E(BOND)=623.936 E(ANGL)=54.556 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1116.832 E(ELEC)=-22200.955 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-19391.451 grad(E)=4.955 E(BOND)=519.100 E(ANGL)=35.157 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1155.879 E(ELEC)=-22290.711 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-19463.868 grad(E)=5.950 E(BOND)=482.153 E(ANGL)=46.164 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1219.044 E(ELEC)=-22400.353 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-19050.442 grad(E)=14.471 E(BOND)=686.346 E(ANGL)=500.230 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1387.975 E(ELEC)=-22814.117 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-19534.237 grad(E)=5.142 E(BOND)=480.499 E(ANGL)=58.800 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1258.935 E(ELEC)=-22521.595 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-19586.885 grad(E)=4.534 E(BOND)=424.804 E(ANGL)=43.053 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1265.120 E(ELEC)=-22508.986 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- 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 7660 X-PLOR> vector do (refx=x) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3035 atoms have been selected out of 7660 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7660 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7660 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7660 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7660 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7660 SELRPN: 0 atoms have been selected out of 7660 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22980 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20532 exclusions, 7197 interactions(1-4) and 13335 GB exclusions NBONDS: found 753619 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 =-19586.885 grad(E)=4.534 E(BOND)=424.804 E(ANGL)=43.053 | | E(DIHE)=1154.996 E(IMPR)=0.018 E(VDW )=1265.120 E(ELEC)=-22508.986 | | E(HARM)=0.000 E(CDIH)=6.370 E(NCS )=0.000 E(NOE )=27.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19596.629 grad(E)=4.308 E(BOND)=423.931 E(ANGL)=42.712 | | E(DIHE)=1154.726 E(IMPR)=0.019 E(VDW )=1261.250 E(ELEC)=-22512.989 | | E(HARM)=0.002 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=27.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-19661.345 grad(E)=3.250 E(BOND)=433.220 E(ANGL)=43.891 | | E(DIHE)=1152.299 E(IMPR)=0.103 E(VDW )=1227.175 E(ELEC)=-22548.968 | | E(HARM)=0.167 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=26.232 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19685.002 grad(E)=4.659 E(BOND)=477.244 E(ANGL)=53.587 | | E(DIHE)=1149.714 E(IMPR)=0.350 E(VDW )=1192.236 E(ELEC)=-22587.299 | | E(HARM)=0.643 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=24.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19850.240 grad(E)=3.677 E(BOND)=457.181 E(ANGL)=70.726 | | E(DIHE)=1144.892 E(IMPR)=2.524 E(VDW )=1113.970 E(ELEC)=-22667.576 | | E(HARM)=2.882 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=20.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =-20001.430 grad(E)=6.030 E(BOND)=517.555 E(ANGL)=159.392 | | E(DIHE)=1134.815 E(IMPR)=14.748 E(VDW )=969.483 E(ELEC)=-22842.849 | | E(HARM)=15.459 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=14.697 | | 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= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-20092.914 grad(E)=9.259 E(BOND)=585.142 E(ANGL)=336.342 | | E(DIHE)=1124.450 E(IMPR)=51.418 E(VDW )=831.195 E(ELEC)=-23112.212 | | E(HARM)=53.892 E(CDIH)=26.182 E(NCS )=0.000 E(NOE )=10.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-20186.864 grad(E)=4.741 E(BOND)=465.458 E(ANGL)=242.493 | | E(DIHE)=1128.182 E(IMPR)=33.643 E(VDW )=881.374 E(ELEC)=-23001.703 | | E(HARM)=34.716 E(CDIH)=17.159 E(NCS )=0.000 E(NOE )=11.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-20318.481 grad(E)=3.589 E(BOND)=424.844 E(ANGL)=282.328 | | E(DIHE)=1123.773 E(IMPR)=46.190 E(VDW )=840.978 E(ELEC)=-23108.397 | | E(HARM)=51.086 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=10.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-20322.587 grad(E)=4.219 E(BOND)=433.932 E(ANGL)=293.982 | | E(DIHE)=1122.930 E(IMPR)=49.139 E(VDW )=833.416 E(ELEC)=-23130.805 | | E(HARM)=55.102 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=10.627 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-20434.238 grad(E)=3.751 E(BOND)=453.836 E(ANGL)=314.625 | | E(DIHE)=1119.674 E(IMPR)=58.413 E(VDW )=802.769 E(ELEC)=-23271.362 | | E(HARM)=74.278 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=10.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20434.405 grad(E)=3.893 E(BOND)=457.916 E(ANGL)=316.018 | | E(DIHE)=1119.555 E(IMPR)=58.820 E(VDW )=801.661 E(ELEC)=-23276.981 | | E(HARM)=75.139 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=10.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-20541.790 grad(E)=3.656 E(BOND)=497.630 E(ANGL)=298.627 | | E(DIHE)=1117.833 E(IMPR)=63.125 E(VDW )=776.907 E(ELEC)=-23402.792 | | E(HARM)=94.320 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=11.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20543.583 grad(E)=4.154 E(BOND)=513.760 E(ANGL)=298.511 | | E(DIHE)=1117.619 E(IMPR)=63.883 E(VDW )=773.635 E(ELEC)=-23421.288 | | E(HARM)=97.493 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=11.132 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20655.554 grad(E)=3.746 E(BOND)=536.959 E(ANGL)=286.560 | | E(DIHE)=1115.180 E(IMPR)=66.915 E(VDW )=750.678 E(ELEC)=-23551.630 | | E(HARM)=125.338 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=12.208 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20655.627 grad(E)=3.841 E(BOND)=539.567 E(ANGL)=286.845 | | E(DIHE)=1115.125 E(IMPR)=67.027 E(VDW )=750.161 E(ELEC)=-23555.069 | | E(HARM)=126.162 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=12.244 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-20756.132 grad(E)=3.705 E(BOND)=511.142 E(ANGL)=294.795 | | E(DIHE)=1113.923 E(IMPR)=69.554 E(VDW )=740.651 E(ELEC)=-23658.616 | | E(HARM)=155.284 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=13.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-20756.339 grad(E)=3.875 E(BOND)=513.085 E(ANGL)=295.995 | | E(DIHE)=1113.880 E(IMPR)=69.724 E(VDW )=740.321 E(ELEC)=-23663.536 | | E(HARM)=156.810 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=13.320 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20846.278 grad(E)=3.686 E(BOND)=466.859 E(ANGL)=300.938 | | E(DIHE)=1113.238 E(IMPR)=73.078 E(VDW )=736.950 E(ELEC)=-23749.947 | | E(HARM)=193.392 E(CDIH)=4.629 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-20847.309 grad(E)=3.320 E(BOND)=464.014 E(ANGL)=298.951 | | E(DIHE)=1113.281 E(IMPR)=72.649 E(VDW )=737.017 E(ELEC)=-23741.660 | | E(HARM)=189.570 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=14.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20915.479 grad(E)=3.217 E(BOND)=435.239 E(ANGL)=303.050 | | E(DIHE)=1111.459 E(IMPR)=74.615 E(VDW )=733.348 E(ELEC)=-23809.438 | | E(HARM)=217.226 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=14.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20915.575 grad(E)=3.336 E(BOND)=436.050 E(ANGL)=303.624 | | E(DIHE)=1111.391 E(IMPR)=74.713 E(VDW )=733.267 E(ELEC)=-23812.085 | | E(HARM)=218.381 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=14.878 | | 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 753914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-20994.616 grad(E)=3.056 E(BOND)=438.557 E(ANGL)=311.579 | | E(DIHE)=1108.848 E(IMPR)=77.551 E(VDW )=727.631 E(ELEC)=-23928.997 | | E(HARM)=251.549 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=14.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20996.477 grad(E)=3.533 E(BOND)=447.276 E(ANGL)=315.474 | | E(DIHE)=1108.420 E(IMPR)=78.181 E(VDW )=727.006 E(ELEC)=-23950.038 | | E(HARM)=257.994 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=14.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-21072.771 grad(E)=3.346 E(BOND)=471.579 E(ANGL)=330.045 | | E(DIHE)=1105.428 E(IMPR)=82.010 E(VDW )=724.257 E(ELEC)=-24109.224 | | E(HARM)=302.310 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=14.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-21073.011 grad(E)=3.175 E(BOND)=467.297 E(ANGL)=328.471 | | E(DIHE)=1105.575 E(IMPR)=81.766 E(VDW )=724.272 E(ELEC)=-24100.787 | | E(HARM)=299.797 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=14.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-21127.551 grad(E)=3.140 E(BOND)=489.084 E(ANGL)=339.517 | | E(DIHE)=1102.913 E(IMPR)=84.398 E(VDW )=723.853 E(ELEC)=-24222.517 | | E(HARM)=335.542 E(CDIH)=5.364 E(NCS )=0.000 E(NOE )=14.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-21128.210 grad(E)=2.832 E(BOND)=482.358 E(ANGL)=337.488 | | E(DIHE)=1103.160 E(IMPR)=84.097 E(VDW )=723.741 E(ELEC)=-24210.517 | | E(HARM)=331.840 E(CDIH)=5.322 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-21177.354 grad(E)=2.490 E(BOND)=491.755 E(ANGL)=343.875 | | E(DIHE)=1101.310 E(IMPR)=85.627 E(VDW )=725.836 E(ELEC)=-24300.601 | | E(HARM)=357.273 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=14.174 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21178.249 grad(E)=2.809 E(BOND)=498.101 E(ANGL)=345.900 | | E(DIHE)=1101.037 E(IMPR)=85.919 E(VDW )=726.319 E(ELEC)=-24314.517 | | E(HARM)=361.402 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=14.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-21231.616 grad(E)=2.837 E(BOND)=499.263 E(ANGL)=346.496 | | E(DIHE)=1098.930 E(IMPR)=87.301 E(VDW )=733.702 E(ELEC)=-24404.641 | | E(HARM)=390.330 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=13.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-21232.048 grad(E)=3.088 E(BOND)=502.971 E(ANGL)=347.268 | | E(DIHE)=1098.733 E(IMPR)=87.487 E(VDW )=734.549 E(ELEC)=-24413.531 | | E(HARM)=393.349 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=13.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-21295.422 grad(E)=2.682 E(BOND)=491.275 E(ANGL)=344.285 | | E(DIHE)=1095.967 E(IMPR)=88.733 E(VDW )=740.650 E(ELEC)=-24500.274 | | E(HARM)=427.479 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=13.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21297.476 grad(E)=3.161 E(BOND)=496.791 E(ANGL)=345.942 | | E(DIHE)=1095.399 E(IMPR)=89.134 E(VDW )=742.361 E(ELEC)=-24519.058 | | E(HARM)=435.397 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=13.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-21359.080 grad(E)=2.984 E(BOND)=486.396 E(ANGL)=354.669 | | E(DIHE)=1092.168 E(IMPR)=90.991 E(VDW )=749.312 E(ELEC)=-24628.966 | | E(HARM)=480.567 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=13.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21359.309 grad(E)=2.814 E(BOND)=484.302 E(ANGL)=353.486 | | E(DIHE)=1092.343 E(IMPR)=90.849 E(VDW )=748.783 E(ELEC)=-24622.635 | | E(HARM)=477.793 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=13.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-21403.179 grad(E)=2.901 E(BOND)=481.670 E(ANGL)=357.505 | | E(DIHE)=1090.631 E(IMPR)=91.738 E(VDW )=760.103 E(ELEC)=-24711.760 | | E(HARM)=511.382 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=13.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-21403.680 grad(E)=2.617 E(BOND)=478.274 E(ANGL)=356.420 | | E(DIHE)=1090.785 E(IMPR)=91.626 E(VDW )=758.902 E(ELEC)=-24703.173 | | E(HARM)=507.989 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=13.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21452.875 grad(E)=2.216 E(BOND)=471.696 E(ANGL)=350.468 | | E(DIHE)=1089.049 E(IMPR)=91.019 E(VDW )=769.754 E(ELEC)=-24774.426 | | E(HARM)=533.750 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=13.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21456.907 grad(E)=2.870 E(BOND)=479.780 E(ANGL)=350.563 | | E(DIHE)=1088.420 E(IMPR)=90.917 E(VDW )=774.333 E(ELEC)=-24801.627 | | E(HARM)=544.204 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=13.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22980 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-22001.111 grad(E)=2.875 E(BOND)=479.780 E(ANGL)=350.563 | | E(DIHE)=1088.420 E(IMPR)=90.917 E(VDW )=774.333 E(ELEC)=-24801.627 | | E(HARM)=0.000 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=13.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-22010.194 grad(E)=2.374 E(BOND)=473.940 E(ANGL)=348.907 | | E(DIHE)=1088.313 E(IMPR)=90.844 E(VDW )=774.396 E(ELEC)=-24802.843 | | E(HARM)=0.004 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=13.925 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-22028.372 grad(E)=1.880 E(BOND)=467.178 E(ANGL)=344.024 | | E(DIHE)=1087.843 E(IMPR)=90.538 E(VDW )=774.739 E(ELEC)=-24808.262 | | E(HARM)=0.113 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=13.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-22046.317 grad(E)=1.370 E(BOND)=465.289 E(ANGL)=337.912 | | E(DIHE)=1087.599 E(IMPR)=90.114 E(VDW )=776.201 E(ELEC)=-24818.801 | | E(HARM)=0.230 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=13.688 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-22053.706 grad(E)=1.996 E(BOND)=473.702 E(ANGL)=332.811 | | E(DIHE)=1087.335 E(IMPR)=89.690 E(VDW )=778.024 E(ELEC)=-24831.180 | | E(HARM)=0.505 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=13.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-22085.784 grad(E)=1.837 E(BOND)=481.575 E(ANGL)=324.786 | | E(DIHE)=1086.965 E(IMPR)=89.211 E(VDW )=782.956 E(ELEC)=-24868.584 | | E(HARM)=1.460 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=13.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-22088.185 grad(E)=2.388 E(BOND)=490.497 E(ANGL)=324.162 | | E(DIHE)=1086.860 E(IMPR)=89.151 E(VDW )=784.879 E(ELEC)=-24882.038 | | E(HARM)=1.984 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=13.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-22126.841 grad(E)=2.148 E(BOND)=496.640 E(ANGL)=326.294 | | E(DIHE)=1086.141 E(IMPR)=89.614 E(VDW )=789.879 E(ELEC)=-24938.590 | | E(HARM)=4.851 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=13.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-22127.427 grad(E)=2.420 E(BOND)=500.461 E(ANGL)=327.902 | | E(DIHE)=1086.054 E(IMPR)=89.750 E(VDW )=790.674 E(ELEC)=-24946.467 | | E(HARM)=5.382 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=13.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-22169.038 grad(E)=2.316 E(BOND)=499.114 E(ANGL)=336.853 | | E(DIHE)=1084.997 E(IMPR)=90.989 E(VDW )=799.369 E(ELEC)=-25007.571 | | E(HARM)=10.812 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=13.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22169.220 grad(E)=2.467 E(BOND)=500.904 E(ANGL)=338.009 | | E(DIHE)=1084.927 E(IMPR)=91.111 E(VDW )=800.047 E(ELEC)=-25011.874 | | E(HARM)=11.285 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=13.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-22210.575 grad(E)=2.639 E(BOND)=491.612 E(ANGL)=347.694 | | E(DIHE)=1083.842 E(IMPR)=93.049 E(VDW )=814.232 E(ELEC)=-25076.368 | | E(HARM)=19.801 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=12.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.584 grad(E)=2.601 E(BOND)=491.299 E(ANGL)=347.459 | | E(DIHE)=1083.857 E(IMPR)=93.016 E(VDW )=814.013 E(ELEC)=-25075.438 | | E(HARM)=19.657 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=12.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-22257.388 grad(E)=2.372 E(BOND)=479.817 E(ANGL)=350.922 | | E(DIHE)=1082.120 E(IMPR)=94.887 E(VDW )=829.941 E(ELEC)=-25140.581 | | E(HARM)=30.842 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=12.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-22258.239 grad(E)=2.703 E(BOND)=482.564 E(ANGL)=352.539 | | E(DIHE)=1081.864 E(IMPR)=95.214 E(VDW )=832.574 E(ELEC)=-25150.664 | | E(HARM)=32.858 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=12.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22315.220 grad(E)=2.451 E(BOND)=472.485 E(ANGL)=353.317 | | E(DIHE)=1079.769 E(IMPR)=97.490 E(VDW )=851.260 E(ELEC)=-25234.222 | | E(HARM)=49.883 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=12.592 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-22317.411 grad(E)=2.967 E(BOND)=477.868 E(ANGL)=355.806 | | E(DIHE)=1079.300 E(IMPR)=98.118 E(VDW )=856.102 E(ELEC)=-25254.307 | | E(HARM)=54.628 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=12.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-22374.070 grad(E)=2.848 E(BOND)=486.323 E(ANGL)=359.758 | | E(DIHE)=1077.113 E(IMPR)=101.574 E(VDW )=878.179 E(ELEC)=-25375.106 | | E(HARM)=82.545 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=12.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-22374.175 grad(E)=2.729 E(BOND)=484.295 E(ANGL)=359.119 | | E(DIHE)=1077.196 E(IMPR)=101.411 E(VDW )=877.195 E(ELEC)=-25370.112 | | E(HARM)=81.256 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=12.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-22416.811 grad(E)=2.712 E(BOND)=506.815 E(ANGL)=363.546 | | E(DIHE)=1074.838 E(IMPR)=104.346 E(VDW )=891.180 E(ELEC)=-25480.623 | | E(HARM)=107.685 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=11.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22417.343 grad(E)=2.428 E(BOND)=500.994 E(ANGL)=362.314 | | E(DIHE)=1075.061 E(IMPR)=104.010 E(VDW )=889.676 E(ELEC)=-25469.527 | | E(HARM)=104.825 E(CDIH)=3.320 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22458.661 grad(E)=2.140 E(BOND)=507.695 E(ANGL)=360.602 | | E(DIHE)=1072.776 E(IMPR)=105.202 E(VDW )=898.221 E(ELEC)=-25542.654 | | E(HARM)=124.915 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=11.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22460.508 grad(E)=2.616 E(BOND)=515.891 E(ANGL)=361.558 | | E(DIHE)=1072.209 E(IMPR)=105.605 E(VDW )=900.662 E(ELEC)=-25561.792 | | E(HARM)=130.555 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=11.347 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-22504.711 grad(E)=2.474 E(BOND)=521.192 E(ANGL)=358.638 | | E(DIHE)=1070.130 E(IMPR)=106.675 E(VDW )=912.674 E(ELEC)=-25646.288 | | E(HARM)=158.313 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=10.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22504.749 grad(E)=2.545 E(BOND)=522.261 E(ANGL)=358.777 | | E(DIHE)=1070.072 E(IMPR)=106.721 E(VDW )=913.072 E(ELEC)=-25648.840 | | E(HARM)=159.208 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=10.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22549.337 grad(E)=2.353 E(BOND)=511.017 E(ANGL)=362.789 | | E(DIHE)=1068.355 E(IMPR)=107.405 E(VDW )=923.958 E(ELEC)=-25724.620 | | E(HARM)=188.414 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=10.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22549.501 grad(E)=2.497 E(BOND)=512.109 E(ANGL)=363.621 | | E(DIHE)=1068.254 E(IMPR)=107.474 E(VDW )=924.743 E(ELEC)=-25729.524 | | E(HARM)=190.424 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=10.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22585.114 grad(E)=2.623 E(BOND)=498.185 E(ANGL)=369.317 | | E(DIHE)=1065.954 E(IMPR)=106.736 E(VDW )=935.762 E(ELEC)=-25796.086 | | E(HARM)=222.147 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=10.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-22586.176 grad(E)=2.216 E(BOND)=495.713 E(ANGL)=367.289 | | E(DIHE)=1066.275 E(IMPR)=106.798 E(VDW )=933.990 E(ELEC)=-25786.337 | | E(HARM)=217.283 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=10.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-22619.118 grad(E)=1.890 E(BOND)=490.481 E(ANGL)=366.495 | | E(DIHE)=1065.457 E(IMPR)=105.572 E(VDW )=939.278 E(ELEC)=-25837.327 | | E(HARM)=238.120 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=10.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-22619.763 grad(E)=2.161 E(BOND)=493.136 E(ANGL)=367.075 | | E(DIHE)=1065.334 E(IMPR)=105.415 E(VDW )=940.244 E(ELEC)=-25845.554 | | E(HARM)=241.628 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=10.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-22653.005 grad(E)=2.191 E(BOND)=500.437 E(ANGL)=362.169 | | E(DIHE)=1064.335 E(IMPR)=104.010 E(VDW )=945.671 E(ELEC)=-25908.995 | | E(HARM)=264.748 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=11.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22653.054 grad(E)=2.276 E(BOND)=501.660 E(ANGL)=362.176 | | E(DIHE)=1064.299 E(IMPR)=103.968 E(VDW )=945.921 E(ELEC)=-25911.544 | | E(HARM)=265.718 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=11.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-22688.429 grad(E)=2.295 E(BOND)=509.368 E(ANGL)=352.395 | | E(DIHE)=1062.971 E(IMPR)=103.118 E(VDW )=955.115 E(ELEC)=-25977.399 | | E(HARM)=290.047 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=11.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22688.579 grad(E)=2.449 E(BOND)=511.518 E(ANGL)=352.142 | | E(DIHE)=1062.889 E(IMPR)=103.090 E(VDW )=955.818 E(ELEC)=-25981.988 | | E(HARM)=291.822 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=11.980 | | 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 755499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-22727.637 grad(E)=1.980 E(BOND)=509.921 E(ANGL)=342.786 | | E(DIHE)=1062.516 E(IMPR)=103.539 E(VDW )=971.261 E(ELEC)=-26053.451 | | E(HARM)=318.736 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=13.103 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22728.006 grad(E)=2.172 E(BOND)=512.294 E(ANGL)=342.580 | | E(DIHE)=1062.494 E(IMPR)=103.640 E(VDW )=973.048 E(ELEC)=-26061.141 | | E(HARM)=321.780 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=13.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22747.261 grad(E)=2.544 E(BOND)=516.824 E(ANGL)=338.646 | | E(DIHE)=1062.542 E(IMPR)=105.401 E(VDW )=987.960 E(ELEC)=-26121.085 | | E(HARM)=345.082 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=14.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-22750.377 grad(E)=1.784 E(BOND)=509.582 E(ANGL)=338.331 | | E(DIHE)=1062.511 E(IMPR)=104.869 E(VDW )=983.716 E(ELEC)=-26104.703 | | E(HARM)=338.520 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=13.964 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22770.933 grad(E)=1.433 E(BOND)=509.575 E(ANGL)=339.683 | | E(DIHE)=1061.531 E(IMPR)=106.546 E(VDW )=985.487 E(ELEC)=-26138.578 | | E(HARM)=348.611 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=13.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7660 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7660 atoms have been selected out of 7660 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3035 atoms have been selected out of 7660 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52380 -4.05945 -12.12218 velocity [A/ps] : -0.00202 0.00362 0.01544 ang. mom. [amu A/ps] : -15187.02689 -15454.12585 151056.84982 kin. ener. [Kcal/mol] : 0.11701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52380 -4.05945 -12.12218 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)=-20840.653 E(kin)=2278.891 temperature=99.808 | | Etotal =-23119.544 grad(E)=1.531 E(BOND)=509.575 E(ANGL)=339.683 | | E(DIHE)=1061.531 E(IMPR)=106.546 E(VDW )=985.487 E(ELEC)=-26138.578 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=13.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18730.185 E(kin)=2011.090 temperature=88.079 | | Etotal =-20741.275 grad(E)=16.565 E(BOND)=1193.169 E(ANGL)=882.970 | | E(DIHE)=1057.828 E(IMPR)=151.775 E(VDW )=946.030 E(ELEC)=-25743.869 | | E(HARM)=749.140 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=18.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19527.034 E(kin)=1943.222 temperature=85.106 | | Etotal =-21470.255 grad(E)=13.755 E(BOND)=963.189 E(ANGL)=732.564 | | E(DIHE)=1055.928 E(IMPR)=130.803 E(VDW )=1034.590 E(ELEC)=-25971.084 | | E(HARM)=561.413 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=17.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=663.433 E(kin)=228.877 temperature=10.024 | | Etotal =542.549 grad(E)=2.383 E(BOND)=125.557 E(ANGL)=121.261 | | E(DIHE)=3.113 E(IMPR)=12.659 E(VDW )=49.496 E(ELEC)=139.168 | | E(HARM)=251.740 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=2.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-19011.430 E(kin)=2306.022 temperature=100.996 | | Etotal =-21317.451 grad(E)=15.966 E(BOND)=978.136 E(ANGL)=861.545 | | E(DIHE)=1057.815 E(IMPR)=154.724 E(VDW )=1100.823 E(ELEC)=-26162.834 | | E(HARM)=666.194 E(CDIH)=6.324 E(NCS )=0.000 E(NOE )=19.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18822.152 E(kin)=2340.618 temperature=102.511 | | Etotal =-21162.770 grad(E)=15.044 E(BOND)=1025.508 E(ANGL)=828.823 | | E(DIHE)=1054.538 E(IMPR)=158.854 E(VDW )=1007.933 E(ELEC)=-26007.359 | | E(HARM)=747.604 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=16.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.853 E(kin)=154.972 temperature=6.787 | | Etotal =186.181 grad(E)=1.516 E(BOND)=106.553 E(ANGL)=82.759 | | E(DIHE)=1.868 E(IMPR)=3.652 E(VDW )=48.511 E(ELEC)=128.789 | | E(HARM)=40.761 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=1.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19174.593 E(kin)=2141.920 temperature=93.809 | | Etotal =-21316.513 grad(E)=14.399 E(BOND)=994.349 E(ANGL)=780.693 | | E(DIHE)=1055.233 E(IMPR)=144.829 E(VDW )=1021.261 E(ELEC)=-25989.221 | | E(HARM)=654.509 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=17.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=590.825 E(kin)=278.714 temperature=12.207 | | Etotal =433.760 grad(E)=2.099 E(BOND)=120.540 E(ANGL)=114.425 | | E(DIHE)=2.659 E(IMPR)=16.838 E(VDW )=50.786 E(ELEC)=135.301 | | E(HARM)=202.938 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18980.831 E(kin)=2384.217 temperature=104.421 | | Etotal =-21365.048 grad(E)=13.933 E(BOND)=992.682 E(ANGL)=724.942 | | E(DIHE)=1072.714 E(IMPR)=145.412 E(VDW )=985.517 E(ELEC)=-25996.671 | | E(HARM)=684.436 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=20.112 | | 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)=-19016.632 E(kin)=2280.337 temperature=99.871 | | Etotal =-21296.970 grad(E)=14.654 E(BOND)=1007.449 E(ANGL)=794.594 | | E(DIHE)=1065.119 E(IMPR)=145.517 E(VDW )=1051.686 E(ELEC)=-26057.920 | | E(HARM)=668.954 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=21.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.665 E(kin)=127.631 temperature=5.590 | | Etotal =124.493 grad(E)=1.293 E(BOND)=90.887 E(ANGL)=57.918 | | E(DIHE)=4.281 E(IMPR)=6.665 E(VDW )=36.833 E(ELEC)=64.450 | | E(HARM)=10.820 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=1.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19121.939 E(kin)=2188.059 temperature=95.830 | | Etotal =-21309.998 grad(E)=14.484 E(BOND)=998.716 E(ANGL)=785.327 | | E(DIHE)=1058.528 E(IMPR)=145.058 E(VDW )=1031.403 E(ELEC)=-26012.121 | | E(HARM)=659.324 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=18.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=488.295 E(kin)=247.942 temperature=10.859 | | Etotal =361.501 grad(E)=1.873 E(BOND)=111.706 E(ANGL)=99.448 | | E(DIHE)=5.705 E(IMPR)=14.280 E(VDW )=48.759 E(ELEC)=120.986 | | E(HARM)=165.956 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.885 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19063.594 E(kin)=2200.188 temperature=96.361 | | Etotal =-21263.782 grad(E)=14.914 E(BOND)=1039.040 E(ANGL)=799.377 | | E(DIHE)=1078.770 E(IMPR)=140.677 E(VDW )=1032.466 E(ELEC)=-26054.124 | | E(HARM)=674.494 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=19.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19035.101 E(kin)=2295.226 temperature=100.523 | | Etotal =-21330.327 grad(E)=14.656 E(BOND)=987.671 E(ANGL)=774.861 | | E(DIHE)=1077.642 E(IMPR)=141.436 E(VDW )=1017.545 E(ELEC)=-26032.749 | | E(HARM)=680.087 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=17.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.126 E(kin)=90.722 temperature=3.973 | | Etotal =84.947 grad(E)=0.713 E(BOND)=71.960 E(ANGL)=37.369 | | E(DIHE)=1.849 E(IMPR)=1.431 E(VDW )=24.496 E(ELEC)=33.887 | | E(HARM)=10.107 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=1.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19100.230 E(kin)=2214.851 temperature=97.003 | | Etotal =-21315.081 grad(E)=14.527 E(BOND)=995.954 E(ANGL)=782.711 | | E(DIHE)=1063.307 E(IMPR)=144.152 E(VDW )=1027.938 E(ELEC)=-26017.278 | | E(HARM)=664.515 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=18.394 | | 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 200 steps ----------------------- | E(kin)+E(total)=424.664 E(kin)=224.315 temperature=9.824 | | Etotal =316.060 grad(E)=1.663 E(BOND)=103.325 E(ANGL)=88.244 | | E(DIHE)=9.683 E(IMPR)=12.486 E(VDW )=44.374 E(ELEC)=106.513 | | E(HARM)=144.092 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=2.666 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52240 -4.06033 -12.12239 velocity [A/ps] : -0.00938 0.00532 -0.02757 ang. mom. [amu A/ps] : -96195.85269 158896.93818-119918.96343 kin. ener. [Kcal/mol] : 0.40116 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: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3035 atoms have been selected out of 7660 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52240 -4.06033 -12.12239 velocity [A/ps] : 0.00373 -0.01189 0.01329 ang. mom. [amu A/ps] : -90989.12802 103080.23973-136584.40108 kin. ener. [Kcal/mol] : 0.15201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52240 -4.06033 -12.12239 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)=-17315.500 E(kin)=4622.776 temperature=202.462 | | Etotal =-21938.276 grad(E)=14.623 E(BOND)=1039.040 E(ANGL)=799.377 | | E(DIHE)=1078.770 E(IMPR)=140.677 E(VDW )=1032.466 E(ELEC)=-26054.124 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=19.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14374.546 E(kin)=4272.508 temperature=187.121 | | Etotal =-18647.055 grad(E)=23.811 E(BOND)=1944.629 E(ANGL)=1419.917 | | E(DIHE)=1069.866 E(IMPR)=163.781 E(VDW )=901.664 E(ELEC)=-25535.483 | | E(HARM)=1358.522 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=24.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15529.864 E(kin)=4085.051 temperature=178.911 | | Etotal =-19614.915 grad(E)=21.478 E(BOND)=1635.788 E(ANGL)=1248.122 | | E(DIHE)=1070.543 E(IMPR)=153.534 E(VDW )=1063.571 E(ELEC)=-25867.989 | | E(HARM)=1046.819 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=26.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=951.262 E(kin)=279.989 temperature=12.263 | | Etotal =795.200 grad(E)=1.814 E(BOND)=167.194 E(ANGL)=137.012 | | E(DIHE)=5.082 E(IMPR)=7.972 E(VDW )=101.949 E(ELEC)=202.462 | | E(HARM)=455.297 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=2.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14487.827 E(kin)=4565.069 temperature=199.934 | | Etotal =-19052.896 grad(E)=23.752 E(BOND)=1782.644 E(ANGL)=1450.609 | | E(DIHE)=1059.647 E(IMPR)=172.059 E(VDW )=1215.976 E(ELEC)=-25960.756 | | E(HARM)=1180.943 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=34.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14378.241 E(kin)=4594.554 temperature=201.226 | | Etotal =-18972.795 grad(E)=22.975 E(BOND)=1792.811 E(ANGL)=1372.905 | | E(DIHE)=1066.106 E(IMPR)=168.472 E(VDW )=1034.674 E(ELEC)=-25688.467 | | E(HARM)=1245.391 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=26.146 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.946 E(kin)=151.650 temperature=6.642 | | Etotal =161.285 grad(E)=0.978 E(BOND)=113.765 E(ANGL)=83.172 | | E(DIHE)=3.341 E(IMPR)=4.850 E(VDW )=90.963 E(ELEC)=143.358 | | E(HARM)=35.186 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=5.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14954.052 E(kin)=4339.803 temperature=190.069 | | Etotal =-19293.855 grad(E)=22.226 E(BOND)=1714.300 E(ANGL)=1310.513 | | E(DIHE)=1068.325 E(IMPR)=161.003 E(VDW )=1049.122 E(ELEC)=-25778.228 | | E(HARM)=1146.105 E(CDIH)=8.932 E(NCS )=0.000 E(NOE )=26.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=886.326 E(kin)=339.991 temperature=14.890 | | Etotal =657.463 grad(E)=1.638 E(BOND)=163.133 E(ANGL)=129.374 | | E(DIHE)=4.839 E(IMPR)=9.967 E(VDW )=97.687 E(ELEC)=197.049 | | E(HARM)=337.823 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=4.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14428.369 E(kin)=4597.977 temperature=201.376 | | Etotal =-19026.346 grad(E)=22.609 E(BOND)=1775.886 E(ANGL)=1298.313 | | E(DIHE)=1070.652 E(IMPR)=160.031 E(VDW )=1014.452 E(ELEC)=-25594.841 | | E(HARM)=1217.320 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=25.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14485.695 E(kin)=4556.528 temperature=199.560 | | Etotal =-19042.223 grad(E)=22.774 E(BOND)=1771.948 E(ANGL)=1346.739 | | E(DIHE)=1063.076 E(IMPR)=163.231 E(VDW )=1106.551 E(ELEC)=-25714.192 | | E(HARM)=1182.730 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=27.437 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.322 E(kin)=127.437 temperature=5.581 | | Etotal =127.699 grad(E)=0.857 E(BOND)=100.987 E(ANGL)=67.219 | | E(DIHE)=3.705 E(IMPR)=3.125 E(VDW )=80.516 E(ELEC)=117.151 | | E(HARM)=17.252 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14797.933 E(kin)=4412.045 temperature=193.233 | | Etotal =-19209.978 grad(E)=22.409 E(BOND)=1733.516 E(ANGL)=1322.589 | | E(DIHE)=1066.575 E(IMPR)=161.746 E(VDW )=1068.265 E(ELEC)=-25756.882 | | E(HARM)=1158.313 E(CDIH)=9.373 E(NCS )=0.000 E(NOE )=26.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=756.789 E(kin)=304.818 temperature=13.350 | | Etotal =554.688 grad(E)=1.449 E(BOND)=147.917 E(ANGL)=113.825 | | E(DIHE)=5.129 E(IMPR)=8.401 E(VDW )=96.206 E(ELEC)=177.120 | | E(HARM)=276.550 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 756875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14551.092 E(kin)=4728.582 temperature=207.096 | | Etotal =-19279.674 grad(E)=21.702 E(BOND)=1666.164 E(ANGL)=1254.839 | | E(DIHE)=1078.356 E(IMPR)=155.916 E(VDW )=1072.298 E(ELEC)=-25664.499 | | E(HARM)=1124.208 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=23.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14486.568 E(kin)=4590.443 temperature=201.046 | | Etotal =-19077.011 grad(E)=22.753 E(BOND)=1763.625 E(ANGL)=1346.806 | | E(DIHE)=1076.183 E(IMPR)=162.457 E(VDW )=1055.515 E(ELEC)=-25720.834 | | E(HARM)=1202.465 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=27.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.161 E(kin)=100.033 temperature=4.381 | | Etotal =101.902 grad(E)=0.667 E(BOND)=81.721 E(ANGL)=54.079 | | E(DIHE)=2.619 E(IMPR)=4.541 E(VDW )=39.642 E(ELEC)=72.145 | | E(HARM)=27.229 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=2.168 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14720.092 E(kin)=4456.644 temperature=195.186 | | Etotal =-19176.736 grad(E)=22.495 E(BOND)=1741.043 E(ANGL)=1328.643 | | E(DIHE)=1068.977 E(IMPR)=161.924 E(VDW )=1065.078 E(ELEC)=-25747.870 | | E(HARM)=1169.351 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=26.688 | | 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)=669.281 E(kin)=279.561 temperature=12.244 | | Etotal =486.487 grad(E)=1.307 E(BOND)=135.090 E(ANGL)=102.753 | | E(DIHE)=6.225 E(IMPR)=7.628 E(VDW )=85.820 E(ELEC)=158.346 | | E(HARM)=240.647 E(CDIH)=2.414 E(NCS )=0.000 E(NOE )=3.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52441 -4.05994 -12.12125 velocity [A/ps] : 0.01338 0.01905 -0.01402 ang. mom. [amu A/ps] : -73627.95521 -4057.90927 105368.26085 kin. ener. [Kcal/mol] : 0.33793 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: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3035 atoms have been selected out of 7660 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52441 -4.05994 -12.12125 velocity [A/ps] : -0.00043 0.00936 0.00151 ang. mom. [amu A/ps] : 2852.82021 71479.86689 32443.34138 kin. ener. [Kcal/mol] : 0.04127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52441 -4.05994 -12.12125 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)=-13538.494 E(kin)=6865.388 temperature=300.681 | | Etotal =-20403.882 grad(E)=21.272 E(BOND)=1666.164 E(ANGL)=1254.839 | | E(DIHE)=1078.356 E(IMPR)=155.916 E(VDW )=1072.298 E(ELEC)=-25664.499 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=23.279 | | 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 757024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9667.285 E(kin)=6637.245 temperature=290.689 | | Etotal =-16304.530 grad(E)=29.364 E(BOND)=2647.274 E(ANGL)=1988.637 | | E(DIHE)=1087.711 E(IMPR)=187.191 E(VDW )=933.463 E(ELEC)=-25070.849 | | E(HARM)=1877.961 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=30.707 | | 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)=-11239.821 E(kin)=6217.635 temperature=272.311 | | Etotal =-17457.455 grad(E)=27.465 E(BOND)=2377.620 E(ANGL)=1782.443 | | E(DIHE)=1084.591 E(IMPR)=177.719 E(VDW )=1067.632 E(ELEC)=-25452.166 | | E(HARM)=1459.072 E(CDIH)=12.005 E(NCS )=0.000 E(NOE )=33.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1269.269 E(kin)=338.741 temperature=14.836 | | Etotal =1085.835 grad(E)=1.844 E(BOND)=206.135 E(ANGL)=171.723 | | E(DIHE)=4.747 E(IMPR)=10.179 E(VDW )=94.609 E(ELEC)=240.966 | | E(HARM)=629.716 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=5.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9824.292 E(kin)=6812.446 temperature=298.362 | | Etotal =-16636.738 grad(E)=29.807 E(BOND)=2620.877 E(ANGL)=2008.011 | | E(DIHE)=1082.548 E(IMPR)=204.110 E(VDW )=1136.108 E(ELEC)=-25459.435 | | E(HARM)=1723.271 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=31.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9713.577 E(kin)=6882.029 temperature=301.409 | | Etotal =-16595.606 grad(E)=29.172 E(BOND)=2617.890 E(ANGL)=1936.703 | | E(DIHE)=1086.040 E(IMPR)=200.687 E(VDW )=1069.320 E(ELEC)=-25289.110 | | E(HARM)=1737.466 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=31.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.014 E(kin)=138.906 temperature=6.084 | | Etotal =154.509 grad(E)=0.869 E(BOND)=105.896 E(ANGL)=99.241 | | E(DIHE)=1.863 E(IMPR)=6.636 E(VDW )=55.613 E(ELEC)=99.095 | | E(HARM)=30.503 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10476.699 E(kin)=6549.832 temperature=286.860 | | Etotal =-17026.530 grad(E)=28.319 E(BOND)=2497.755 E(ANGL)=1859.573 | | E(DIHE)=1085.315 E(IMPR)=189.203 E(VDW )=1068.476 E(ELEC)=-25370.638 | | E(HARM)=1598.269 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=32.580 | | 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 100 steps ----------------------- | E(kin)+E(total)=1179.035 E(kin)=421.159 temperature=18.445 | | Etotal =887.216 grad(E)=1.675 E(BOND)=203.188 E(ANGL)=160.056 | | E(DIHE)=3.678 E(IMPR)=14.342 E(VDW )=77.605 E(ELEC)=201.467 | | E(HARM)=467.024 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=4.534 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 757742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9856.997 E(kin)=6901.562 temperature=302.265 | | Etotal =-16758.559 grad(E)=28.417 E(BOND)=2505.845 E(ANGL)=1868.432 | | E(DIHE)=1087.560 E(IMPR)=174.830 E(VDW )=1042.709 E(ELEC)=-25216.371 | | E(HARM)=1740.789 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=25.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9866.902 E(kin)=6855.192 temperature=300.234 | | Etotal =-16722.094 grad(E)=28.960 E(BOND)=2583.232 E(ANGL)=1903.747 | | E(DIHE)=1085.692 E(IMPR)=188.477 E(VDW )=1118.494 E(ELEC)=-25317.177 | | E(HARM)=1671.936 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=31.094 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.912 E(kin)=116.199 temperature=5.089 | | Etotal =113.659 grad(E)=0.662 E(BOND)=107.000 E(ANGL)=74.305 | | E(DIHE)=2.599 E(IMPR)=6.725 E(VDW )=37.773 E(ELEC)=85.297 | | E(HARM)=28.249 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=5.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10273.433 E(kin)=6651.619 temperature=291.318 | | Etotal =-16925.052 grad(E)=28.532 E(BOND)=2526.247 E(ANGL)=1874.298 | | E(DIHE)=1085.441 E(IMPR)=188.961 E(VDW )=1085.149 E(ELEC)=-25352.818 | | E(HARM)=1622.825 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=32.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1004.760 E(kin)=378.777 temperature=16.589 | | Etotal =741.397 grad(E)=1.452 E(BOND)=181.558 E(ANGL)=139.114 | | E(DIHE)=3.362 E(IMPR)=12.342 E(VDW )=71.039 E(ELEC)=173.550 | | E(HARM)=383.249 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=4.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9908.339 E(kin)=7086.097 temperature=310.347 | | Etotal =-16994.436 grad(E)=27.795 E(BOND)=2414.831 E(ANGL)=1811.306 | | E(DIHE)=1082.358 E(IMPR)=183.213 E(VDW )=1107.654 E(ELEC)=-25216.335 | | E(HARM)=1582.577 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9828.993 E(kin)=6862.896 temperature=300.572 | | Etotal =-16691.890 grad(E)=29.015 E(BOND)=2580.159 E(ANGL)=1922.019 | | E(DIHE)=1084.811 E(IMPR)=185.342 E(VDW )=1073.954 E(ELEC)=-25297.294 | | E(HARM)=1714.434 E(CDIH)=11.637 E(NCS )=0.000 E(NOE )=33.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.791 E(kin)=104.869 temperature=4.593 | | Etotal =111.733 grad(E)=0.613 E(BOND)=95.840 E(ANGL)=59.653 | | E(DIHE)=3.409 E(IMPR)=4.412 E(VDW )=27.085 E(ELEC)=70.028 | | E(HARM)=61.560 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=2.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10162.323 E(kin)=6704.438 temperature=293.632 | | Etotal =-16866.761 grad(E)=28.653 E(BOND)=2539.725 E(ANGL)=1886.228 | | E(DIHE)=1085.283 E(IMPR)=188.056 E(VDW )=1082.350 E(ELEC)=-25338.937 | | E(HARM)=1645.727 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=32.325 | | 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 200 steps ----------------------- | E(kin)+E(total)=891.261 E(kin)=344.562 temperature=15.091 | | Etotal =652.355 grad(E)=1.311 E(BOND)=166.024 E(ANGL)=125.822 | | E(DIHE)=3.385 E(IMPR)=11.026 E(VDW )=63.181 E(ELEC)=156.185 | | E(HARM)=335.680 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=4.538 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52180 -4.05946 -12.11856 velocity [A/ps] : -0.02058 0.01300 -0.01440 ang. mom. [amu A/ps] : -22479.96476 -47232.32652-317213.56673 kin. ener. [Kcal/mol] : 0.36600 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: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3035 atoms have been selected out of 7660 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52180 -4.05946 -12.11856 velocity [A/ps] : -0.03434 -0.00532 0.00299 ang. mom. [amu A/ps] : -42724.81543 172954.97450 539035.09333 kin. ener. [Kcal/mol] : 0.55672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52180 -4.05946 -12.11856 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)=-9433.973 E(kin)=9143.040 temperature=400.434 | | Etotal =-18577.013 grad(E)=27.317 E(BOND)=2414.831 E(ANGL)=1811.306 | | E(DIHE)=1082.358 E(IMPR)=183.213 E(VDW )=1107.654 E(ELEC)=-25216.335 | | E(HARM)=0.000 E(CDIH)=10.172 E(NCS )=0.000 E(NOE )=29.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5074.189 E(kin)=8990.784 temperature=393.766 | | Etotal =-14064.973 grad(E)=33.989 E(BOND)=3391.612 E(ANGL)=2477.337 | | E(DIHE)=1078.787 E(IMPR)=235.613 E(VDW )=894.813 E(ELEC)=-24671.804 | | E(HARM)=2474.806 E(CDIH)=23.632 E(NCS )=0.000 E(NOE )=30.231 | | 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)=-6911.074 E(kin)=8418.913 temperature=368.720 | | Etotal =-15329.987 grad(E)=32.287 E(BOND)=3092.758 E(ANGL)=2286.476 | | E(DIHE)=1080.640 E(IMPR)=205.062 E(VDW )=1085.261 E(ELEC)=-25019.144 | | E(HARM)=1885.446 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=37.543 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1445.449 E(kin)=348.055 temperature=15.244 | | Etotal =1265.468 grad(E)=1.539 E(BOND)=220.742 E(ANGL)=163.926 | | E(DIHE)=8.091 E(IMPR)=16.156 E(VDW )=115.411 E(ELEC)=240.758 | | E(HARM)=821.577 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=5.318 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5091.835 E(kin)=9023.250 temperature=395.188 | | Etotal =-14115.085 grad(E)=34.720 E(BOND)=3510.047 E(ANGL)=2574.144 | | E(DIHE)=1075.036 E(IMPR)=215.117 E(VDW )=1129.471 E(ELEC)=-24878.180 | | E(HARM)=2209.431 E(CDIH)=14.149 E(NCS )=0.000 E(NOE )=35.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5079.516 E(kin)=9139.321 temperature=400.271 | | Etotal =-14218.837 grad(E)=33.945 E(BOND)=3363.022 E(ANGL)=2481.006 | | E(DIHE)=1077.371 E(IMPR)=225.359 E(VDW )=1035.170 E(ELEC)=-24697.677 | | E(HARM)=2240.600 E(CDIH)=17.042 E(NCS )=0.000 E(NOE )=39.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.650 E(kin)=89.039 temperature=3.900 | | Etotal =89.645 grad(E)=0.472 E(BOND)=110.431 E(ANGL)=72.060 | | E(DIHE)=4.519 E(IMPR)=5.377 E(VDW )=71.518 E(ELEC)=91.863 | | E(HARM)=73.009 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=5.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5995.295 E(kin)=8779.117 temperature=384.495 | | Etotal =-14774.412 grad(E)=33.116 E(BOND)=3227.890 E(ANGL)=2383.741 | | E(DIHE)=1079.006 E(IMPR)=215.211 E(VDW )=1060.215 E(ELEC)=-24858.410 | | E(HARM)=2063.023 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=38.406 | | 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 100 steps ----------------------- | E(kin)+E(total)=1372.458 E(kin)=440.774 temperature=19.304 | | Etotal =1055.171 grad(E)=1.408 E(BOND)=220.730 E(ANGL)=159.664 | | E(DIHE)=6.754 E(IMPR)=15.747 E(VDW )=99.220 E(ELEC)=242.975 | | E(HARM)=609.666 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=5.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5171.047 E(kin)=9055.566 temperature=396.603 | | Etotal =-14226.613 grad(E)=33.950 E(BOND)=3297.132 E(ANGL)=2492.144 | | E(DIHE)=1080.028 E(IMPR)=212.176 E(VDW )=1091.040 E(ELEC)=-24628.561 | | E(HARM)=2174.673 E(CDIH)=18.810 E(NCS )=0.000 E(NOE )=35.946 | | 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)=-5148.323 E(kin)=9145.094 temperature=400.524 | | Etotal =-14293.417 grad(E)=33.858 E(BOND)=3331.711 E(ANGL)=2457.930 | | E(DIHE)=1074.248 E(IMPR)=212.185 E(VDW )=1129.576 E(ELEC)=-24731.969 | | E(HARM)=2174.075 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=40.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.475 E(kin)=81.707 temperature=3.578 | | Etotal =79.716 grad(E)=0.448 E(BOND)=90.610 E(ANGL)=52.478 | | E(DIHE)=3.162 E(IMPR)=2.633 E(VDW )=21.000 E(ELEC)=68.016 | | E(HARM)=18.196 E(CDIH)=4.731 E(NCS )=0.000 E(NOE )=3.590 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5712.971 E(kin)=8901.109 temperature=389.838 | | Etotal =-14614.080 grad(E)=33.363 E(BOND)=3262.497 E(ANGL)=2408.471 | | E(DIHE)=1077.420 E(IMPR)=214.202 E(VDW )=1083.335 E(ELEC)=-24816.263 | | E(HARM)=2100.040 E(CDIH)=17.040 E(NCS )=0.000 E(NOE )=39.178 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1189.695 E(kin)=401.884 temperature=17.601 | | Etotal =892.070 grad(E)=1.229 E(BOND)=193.941 E(ANGL)=138.334 | | E(DIHE)=6.227 E(IMPR)=13.025 E(VDW )=88.199 E(ELEC)=210.838 | | E(HARM)=500.646 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=5.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5139.767 E(kin)=9369.784 temperature=410.365 | | Etotal =-14509.551 grad(E)=33.035 E(BOND)=3205.695 E(ANGL)=2351.150 | | E(DIHE)=1085.484 E(IMPR)=210.747 E(VDW )=1098.504 E(ELEC)=-24601.210 | | E(HARM)=2079.404 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=44.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5141.979 E(kin)=9134.049 temperature=400.040 | | Etotal =-14276.027 grad(E)=33.844 E(BOND)=3335.781 E(ANGL)=2471.130 | | E(DIHE)=1088.018 E(IMPR)=211.972 E(VDW )=1059.881 E(ELEC)=-24685.320 | | E(HARM)=2182.953 E(CDIH)=16.582 E(NCS )=0.000 E(NOE )=42.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.844 E(kin)=83.403 temperature=3.653 | | Etotal =84.348 grad(E)=0.448 E(BOND)=103.457 E(ANGL)=55.406 | | E(DIHE)=3.485 E(IMPR)=5.587 E(VDW )=28.681 E(ELEC)=89.687 | | E(HARM)=64.905 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=6.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5570.223 E(kin)=8959.344 temperature=392.389 | | Etotal =-14529.567 grad(E)=33.483 E(BOND)=3280.818 E(ANGL)=2424.136 | | E(DIHE)=1080.069 E(IMPR)=213.645 E(VDW )=1077.472 E(ELEC)=-24783.527 | | E(HARM)=2120.768 E(CDIH)=16.925 E(NCS )=0.000 E(NOE )=40.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1059.614 E(kin)=364.755 temperature=15.975 | | Etotal =787.431 grad(E)=1.108 E(BOND)=178.585 E(ANGL)=125.920 | | E(DIHE)=7.292 E(IMPR)=11.661 E(VDW )=78.378 E(ELEC)=196.381 | | E(HARM)=436.265 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=5.768 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52554 -4.06103 -12.11713 velocity [A/ps] : -0.00509 0.00235 -0.01072 ang. mom. [amu A/ps] :-479262.38923 121379.59423 34429.93250 kin. ener. [Kcal/mol] : 0.06697 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: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3035 atoms have been selected out of 7660 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52554 -4.06103 -12.11713 velocity [A/ps] : -0.01169 -0.00395 0.02298 ang. mom. [amu A/ps] : 65987.28408 49517.93246 277062.34932 kin. ener. [Kcal/mol] : 0.31141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52554 -4.06103 -12.11713 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)=-5273.068 E(kin)=11315.887 temperature=495.597 | | Etotal =-16588.955 grad(E)=32.547 E(BOND)=3205.695 E(ANGL)=2351.150 | | E(DIHE)=1085.484 E(IMPR)=210.747 E(VDW )=1098.504 E(ELEC)=-24601.210 | | E(HARM)=0.000 E(CDIH)=15.972 E(NCS )=0.000 E(NOE )=44.704 | | 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 757893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-153.050 E(kin)=11213.400 temperature=491.109 | | Etotal =-11366.450 grad(E)=38.359 E(BOND)=4124.322 E(ANGL)=3073.701 | | E(DIHE)=1093.530 E(IMPR)=251.086 E(VDW )=831.654 E(ELEC)=-23914.649 | | E(HARM)=3109.717 E(CDIH)=16.424 E(NCS )=0.000 E(NOE )=47.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.057 E(kin)=10575.325 temperature=463.163 | | Etotal =-12981.383 grad(E)=36.661 E(BOND)=3811.531 E(ANGL)=2822.705 | | E(DIHE)=1088.500 E(IMPR)=221.056 E(VDW )=1005.797 E(ELEC)=-24323.393 | | E(HARM)=2322.050 E(CDIH)=18.555 E(NCS )=0.000 E(NOE )=51.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1715.250 E(kin)=380.592 temperature=16.669 | | Etotal =1555.103 grad(E)=1.588 E(BOND)=259.112 E(ANGL)=199.443 | | E(DIHE)=4.104 E(IMPR)=17.545 E(VDW )=164.018 E(ELEC)=260.056 | | E(HARM)=1050.865 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=6.022 | | 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 758574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-213.893 E(kin)=11472.149 temperature=502.441 | | Etotal =-11686.042 grad(E)=38.781 E(BOND)=4155.991 E(ANGL)=3156.229 | | E(DIHE)=1069.106 E(IMPR)=226.171 E(VDW )=1153.331 E(ELEC)=-24248.203 | | E(HARM)=2731.212 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=54.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-124.103 E(kin)=11435.246 temperature=500.825 | | Etotal =-11559.349 grad(E)=38.593 E(BOND)=4169.580 E(ANGL)=3080.458 | | E(DIHE)=1080.298 E(IMPR)=246.032 E(VDW )=961.619 E(ELEC)=-23930.057 | | E(HARM)=2763.651 E(CDIH)=21.337 E(NCS )=0.000 E(NOE )=47.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.315 E(kin)=102.726 temperature=4.499 | | Etotal =127.801 grad(E)=0.429 E(BOND)=100.490 E(ANGL)=67.022 | | E(DIHE)=9.083 E(IMPR)=7.531 E(VDW )=109.357 E(ELEC)=135.181 | | E(HARM)=113.722 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=3.296 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1265.080 E(kin)=11005.286 temperature=481.994 | | Etotal =-12270.366 grad(E)=37.627 E(BOND)=3990.556 E(ANGL)=2951.581 | | E(DIHE)=1084.399 E(IMPR)=233.544 E(VDW )=983.708 E(ELEC)=-24126.725 | | E(HARM)=2542.850 E(CDIH)=19.946 E(NCS )=0.000 E(NOE )=49.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1665.979 E(kin)=512.413 temperature=22.442 | | Etotal =1312.587 grad(E)=1.512 E(BOND)=265.836 E(ANGL)=196.835 | | E(DIHE)=8.154 E(IMPR)=18.391 E(VDW )=141.133 E(ELEC)=285.709 | | E(HARM)=779.345 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=5.266 | | 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 758260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-330.353 E(kin)=11253.654 temperature=492.872 | | Etotal =-11584.007 grad(E)=38.754 E(BOND)=4177.637 E(ANGL)=3044.901 | | E(DIHE)=1067.525 E(IMPR)=227.231 E(VDW )=933.122 E(ELEC)=-23787.400 | | E(HARM)=2692.284 E(CDIH)=17.099 E(NCS )=0.000 E(NOE )=43.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-349.311 E(kin)=11429.233 temperature=500.561 | | Etotal =-11778.544 grad(E)=38.374 E(BOND)=4120.585 E(ANGL)=3055.941 | | E(DIHE)=1064.462 E(IMPR)=228.390 E(VDW )=1059.640 E(ELEC)=-24068.536 | | E(HARM)=2690.770 E(CDIH)=19.137 E(NCS )=0.000 E(NOE )=51.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.284 E(kin)=105.987 temperature=4.642 | | Etotal =103.675 grad(E)=0.395 E(BOND)=72.653 E(ANGL)=64.742 | | E(DIHE)=2.658 E(IMPR)=4.313 E(VDW )=80.113 E(ELEC)=143.110 | | E(HARM)=37.537 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=7.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-959.824 E(kin)=11146.601 temperature=488.183 | | Etotal =-12106.425 grad(E)=37.876 E(BOND)=4033.899 E(ANGL)=2986.368 | | E(DIHE)=1077.753 E(IMPR)=231.826 E(VDW )=1009.019 E(ELEC)=-24107.329 | | E(HARM)=2592.157 E(CDIH)=19.676 E(NCS )=0.000 E(NOE )=50.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1427.457 E(kin)=467.685 temperature=20.483 | | Etotal =1098.146 grad(E)=1.304 E(BOND)=229.410 E(ANGL)=172.182 | | E(DIHE)=11.620 E(IMPR)=15.414 E(VDW )=129.227 E(ELEC)=248.996 | | E(HARM)=640.508 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=6.176 | | 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 757582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-439.859 E(kin)=11619.234 temperature=508.883 | | Etotal =-12059.094 grad(E)=37.479 E(BOND)=4001.703 E(ANGL)=2971.503 | | E(DIHE)=1106.192 E(IMPR)=229.213 E(VDW )=1055.251 E(ELEC)=-24032.292 | | E(HARM)=2544.230 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=45.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-330.638 E(kin)=11442.020 temperature=501.122 | | Etotal =-11772.658 grad(E)=38.373 E(BOND)=4108.544 E(ANGL)=3053.337 | | E(DIHE)=1082.963 E(IMPR)=226.550 E(VDW )=946.115 E(ELEC)=-23910.748 | | E(HARM)=2651.680 E(CDIH)=19.117 E(NCS )=0.000 E(NOE )=49.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.321 E(kin)=97.364 temperature=4.264 | | Etotal =116.165 grad(E)=0.462 E(BOND)=92.272 E(ANGL)=65.090 | | E(DIHE)=11.148 E(IMPR)=5.901 E(VDW )=49.040 E(ELEC)=114.682 | | E(HARM)=35.927 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 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)=-802.527 E(kin)=11220.456 temperature=491.418 | | Etotal =-12022.983 grad(E)=38.000 E(BOND)=4052.560 E(ANGL)=3003.110 | | E(DIHE)=1079.056 E(IMPR)=230.507 E(VDW )=993.293 E(ELEC)=-24058.184 | | E(HARM)=2607.038 E(CDIH)=19.537 E(NCS )=0.000 E(NOE )=50.100 | | E(COUP)=0.000 E(CARB)=0.000 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)=1266.101 E(kin)=427.529 temperature=18.724 | | Etotal =963.694 grad(E)=1.173 E(BOND)=206.507 E(ANGL)=155.355 | | E(DIHE)=11.723 E(IMPR)=13.860 E(VDW )=117.762 E(ELEC)=238.816 | | E(HARM)=555.585 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=5.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.05009 -0.00146 0.02563 ang. mom. [amu A/ps] : -93664.75294 543834.14859 87933.51826 kin. ener. [Kcal/mol] : 1.45021 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: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7660 SELRPN: 0 atoms have been selected out of 7660 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.04251 0.03974 0.07335 ang. mom. [amu A/ps] :-367649.07411 21247.98699 26107.23635 kin. ener. [Kcal/mol] : 4.01263 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 20532 exclusions, 7197 interactions(1-4) and 13335 GB exclusions NBONDS: found 758328 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)=-837.192 E(kin)=11553.747 temperature=506.015 | | Etotal =-12390.939 grad(E)=37.036 E(BOND)=4001.703 E(ANGL)=2971.503 | | E(DIHE)=3318.577 E(IMPR)=229.213 E(VDW )=1055.251 E(ELEC)=-24032.292 | | E(HARM)=0.000 E(CDIH)=20.034 E(NCS )=0.000 E(NOE )=45.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 758350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 758800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-686.966 E(kin)=11540.349 temperature=505.428 | | Etotal =-12227.315 grad(E)=37.170 E(BOND)=3817.934 E(ANGL)=3295.628 | | E(DIHE)=2819.741 E(IMPR)=286.078 E(VDW )=726.582 E(ELEC)=-23270.566 | | E(HARM)=0.000 E(CDIH)=26.665 E(NCS )=0.000 E(NOE )=70.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-740.468 E(kin)=11398.803 temperature=499.229 | | Etotal =-12139.271 grad(E)=37.168 E(BOND)=3925.748 E(ANGL)=3216.888 | | E(DIHE)=3008.223 E(IMPR)=262.821 E(VDW )=978.817 E(ELEC)=-23614.882 | | E(HARM)=0.000 E(CDIH)=23.909 E(NCS )=0.000 E(NOE )=59.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.183 E(kin)=127.812 temperature=5.598 | | Etotal =171.537 grad(E)=0.396 E(BOND)=91.604 E(ANGL)=79.302 | | E(DIHE)=134.911 E(IMPR)=14.185 E(VDW )=137.168 E(ELEC)=285.895 | | E(HARM)=0.000 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=7.372 | | 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 760952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1247.645 E(kin)=11340.939 temperature=496.695 | | Etotal =-12588.584 grad(E)=37.477 E(BOND)=3863.809 E(ANGL)=3403.278 | | E(DIHE)=2736.334 E(IMPR)=294.161 E(VDW )=642.599 E(ELEC)=-23639.987 | | E(HARM)=0.000 E(CDIH)=27.919 E(NCS )=0.000 E(NOE )=83.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1029.544 E(kin)=11483.782 temperature=502.951 | | Etotal =-12513.326 grad(E)=36.934 E(BOND)=3853.736 E(ANGL)=3324.003 | | E(DIHE)=2757.045 E(IMPR)=300.181 E(VDW )=628.962 E(ELEC)=-23470.908 | | E(HARM)=0.000 E(CDIH)=25.822 E(NCS )=0.000 E(NOE )=67.832 | | 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 50 steps ----------------------- | E(kin)+E(total)=157.026 E(kin)=72.226 temperature=3.163 | | Etotal =146.920 grad(E)=0.285 E(BOND)=83.363 E(ANGL)=52.389 | | E(DIHE)=22.048 E(IMPR)=13.461 E(VDW )=44.004 E(ELEC)=122.041 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=10.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-885.006 E(kin)=11441.293 temperature=501.090 | | Etotal =-12326.299 grad(E)=37.051 E(BOND)=3889.742 E(ANGL)=3270.445 | | E(DIHE)=2882.634 E(IMPR)=281.501 E(VDW )=803.889 E(ELEC)=-23542.895 | | E(HARM)=0.000 E(CDIH)=24.866 E(NCS )=0.000 E(NOE )=63.518 | | 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 100 steps ----------------------- | E(kin)+E(total)=205.156 E(kin)=112.168 temperature=4.913 | | Etotal =245.936 grad(E)=0.364 E(BOND)=94.693 E(ANGL)=85.937 | | E(DIHE)=158.481 E(IMPR)=23.241 E(VDW )=202.424 E(ELEC)=231.294 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=10.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 766581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1653.188 E(kin)=11587.473 temperature=507.492 | | Etotal =-13240.661 grad(E)=36.542 E(BOND)=3705.313 E(ANGL)=3281.507 | | E(DIHE)=2645.649 E(IMPR)=340.318 E(VDW )=617.136 E(ELEC)=-23967.196 | | E(HARM)=0.000 E(CDIH)=39.018 E(NCS )=0.000 E(NOE )=97.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1420.222 E(kin)=11471.088 temperature=502.395 | | Etotal =-12891.310 grad(E)=36.615 E(BOND)=3796.995 E(ANGL)=3325.882 | | E(DIHE)=2698.997 E(IMPR)=315.584 E(VDW )=642.582 E(ELEC)=-23782.121 | | E(HARM)=0.000 E(CDIH)=24.827 E(NCS )=0.000 E(NOE )=85.943 | | 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)=106.097 E(kin)=79.305 temperature=3.473 | | Etotal =150.173 grad(E)=0.309 E(BOND)=69.602 E(ANGL)=59.391 | | E(DIHE)=29.177 E(IMPR)=13.166 E(VDW )=21.214 E(ELEC)=127.227 | | E(HARM)=0.000 E(CDIH)=5.370 E(NCS )=0.000 E(NOE )=6.271 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1063.411 E(kin)=11451.225 temperature=501.525 | | Etotal =-12514.636 grad(E)=36.906 E(BOND)=3858.826 E(ANGL)=3288.924 | | E(DIHE)=2821.422 E(IMPR)=292.862 E(VDW )=750.120 E(ELEC)=-23622.637 | | E(HARM)=0.000 E(CDIH)=24.853 E(NCS )=0.000 E(NOE )=70.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=308.980 E(kin)=103.351 temperature=4.526 | | Etotal =344.648 grad(E)=0.403 E(BOND)=97.489 E(ANGL)=82.354 | | E(DIHE)=156.594 E(IMPR)=26.000 E(VDW )=182.344 E(ELEC)=231.901 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=13.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2005.883 E(kin)=11463.886 temperature=502.079 | | Etotal =-13469.769 grad(E)=36.124 E(BOND)=3715.175 E(ANGL)=3327.468 | | E(DIHE)=2673.384 E(IMPR)=351.944 E(VDW )=781.142 E(ELEC)=-24422.098 | | E(HARM)=0.000 E(CDIH)=36.151 E(NCS )=0.000 E(NOE )=67.065 | | 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)=-1866.309 E(kin)=11455.236 temperature=501.700 | | Etotal =-13321.545 grad(E)=36.274 E(BOND)=3740.021 E(ANGL)=3381.407 | | E(DIHE)=2648.444 E(IMPR)=353.957 E(VDW )=709.519 E(ELEC)=-24256.823 | | E(HARM)=0.000 E(CDIH)=26.544 E(NCS )=0.000 E(NOE )=75.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.502 E(kin)=62.854 temperature=2.753 | | Etotal =83.831 grad(E)=0.217 E(BOND)=75.030 E(ANGL)=60.215 | | E(DIHE)=20.208 E(IMPR)=5.753 E(VDW )=56.798 E(ELEC)=151.891 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=6.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1264.136 E(kin)=11452.227 temperature=501.569 | | Etotal =-12716.363 grad(E)=36.748 E(BOND)=3829.125 E(ANGL)=3312.045 | | E(DIHE)=2778.177 E(IMPR)=308.136 E(VDW )=739.970 E(ELEC)=-23781.183 | | E(HARM)=0.000 E(CDIH)=25.276 E(NCS )=0.000 E(NOE )=72.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=440.013 E(kin)=94.878 temperature=4.155 | | Etotal =461.438 grad(E)=0.457 E(BOND)=105.745 E(ANGL)=87.159 | | E(DIHE)=155.254 E(IMPR)=34.859 E(VDW )=161.408 E(ELEC)=348.586 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=12.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-2450.840 E(kin)=11482.790 temperature=502.907 | | Etotal =-13933.630 grad(E)=35.674 E(BOND)=3651.942 E(ANGL)=3310.191 | | E(DIHE)=2605.150 E(IMPR)=377.168 E(VDW )=758.680 E(ELEC)=-24742.615 | | E(HARM)=0.000 E(CDIH)=22.867 E(NCS )=0.000 E(NOE )=82.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.816 E(kin)=11470.371 temperature=502.363 | | Etotal =-13726.187 grad(E)=35.930 E(BOND)=3694.683 E(ANGL)=3345.608 | | E(DIHE)=2643.407 E(IMPR)=370.378 E(VDW )=706.125 E(ELEC)=-24597.240 | | E(HARM)=0.000 E(CDIH)=28.350 E(NCS )=0.000 E(NOE )=82.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.836 E(kin)=62.672 temperature=2.745 | | Etotal =142.873 grad(E)=0.253 E(BOND)=69.706 E(ANGL)=45.505 | | E(DIHE)=17.488 E(IMPR)=9.375 E(VDW )=56.205 E(ELEC)=126.765 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=9.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1462.472 E(kin)=11455.856 temperature=501.728 | | Etotal =-12918.328 grad(E)=36.584 E(BOND)=3802.237 E(ANGL)=3318.757 | | E(DIHE)=2751.223 E(IMPR)=320.584 E(VDW )=733.201 E(ELEC)=-23944.395 | | E(HARM)=0.000 E(CDIH)=25.890 E(NCS )=0.000 E(NOE )=74.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=562.321 E(kin)=89.664 temperature=3.927 | | Etotal =581.018 grad(E)=0.535 E(BOND)=113.178 E(ANGL)=81.681 | | E(DIHE)=149.165 E(IMPR)=40.119 E(VDW )=147.163 E(ELEC)=454.945 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=12.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2616.775 E(kin)=11427.237 temperature=500.474 | | Etotal =-14044.012 grad(E)=35.766 E(BOND)=3719.870 E(ANGL)=3296.700 | | E(DIHE)=2628.278 E(IMPR)=364.101 E(VDW )=713.930 E(ELEC)=-24868.897 | | E(HARM)=0.000 E(CDIH)=25.858 E(NCS )=0.000 E(NOE )=76.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2535.925 E(kin)=11436.317 temperature=500.872 | | Etotal =-13972.243 grad(E)=35.767 E(BOND)=3661.986 E(ANGL)=3323.631 | | E(DIHE)=2629.518 E(IMPR)=369.177 E(VDW )=764.034 E(ELEC)=-24826.667 | | E(HARM)=0.000 E(CDIH)=26.142 E(NCS )=0.000 E(NOE )=79.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.531 E(kin)=64.503 temperature=2.825 | | Etotal =97.941 grad(E)=0.273 E(BOND)=65.014 E(ANGL)=32.246 | | E(DIHE)=15.767 E(IMPR)=6.425 E(VDW )=51.616 E(ELEC)=99.190 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=3.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1641.381 E(kin)=11452.600 temperature=501.585 | | Etotal =-13093.980 grad(E)=36.448 E(BOND)=3778.862 E(ANGL)=3319.570 | | E(DIHE)=2730.939 E(IMPR)=328.683 E(VDW )=738.340 E(ELEC)=-24091.440 | | E(HARM)=0.000 E(CDIH)=25.932 E(NCS )=0.000 E(NOE )=75.134 | | 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 300 steps ----------------------- | E(kin)+E(total)=651.554 E(kin)=86.291 temperature=3.779 | | Etotal =661.200 grad(E)=0.587 E(BOND)=118.789 E(ANGL)=75.739 | | E(DIHE)=143.668 E(IMPR)=40.940 E(VDW )=136.468 E(ELEC)=531.254 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=12.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 809971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2696.840 E(kin)=11439.983 temperature=501.032 | | Etotal =-14136.823 grad(E)=35.329 E(BOND)=3596.098 E(ANGL)=3305.963 | | E(DIHE)=2583.043 E(IMPR)=370.049 E(VDW )=704.995 E(ELEC)=-24782.069 | | E(HARM)=0.000 E(CDIH)=20.540 E(NCS )=0.000 E(NOE )=64.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2689.954 E(kin)=11424.840 temperature=500.369 | | Etotal =-14114.794 grad(E)=35.643 E(BOND)=3637.553 E(ANGL)=3300.064 | | E(DIHE)=2616.347 E(IMPR)=368.250 E(VDW )=711.355 E(ELEC)=-24840.867 | | E(HARM)=0.000 E(CDIH)=25.678 E(NCS )=0.000 E(NOE )=66.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.350 E(kin)=51.111 temperature=2.238 | | Etotal =61.842 grad(E)=0.192 E(BOND)=57.675 E(ANGL)=29.613 | | E(DIHE)=15.900 E(IMPR)=11.858 E(VDW )=42.419 E(ELEC)=45.912 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=2.841 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1791.177 E(kin)=11448.634 temperature=501.411 | | Etotal =-13239.811 grad(E)=36.333 E(BOND)=3758.675 E(ANGL)=3316.783 | | E(DIHE)=2714.569 E(IMPR)=334.336 E(VDW )=734.485 E(ELEC)=-24198.501 | | E(HARM)=0.000 E(CDIH)=25.896 E(NCS )=0.000 E(NOE )=73.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=706.279 E(kin)=82.764 temperature=3.625 | | Etotal =709.138 grad(E)=0.616 E(BOND)=122.537 E(ANGL)=71.336 | | E(DIHE)=139.054 E(IMPR)=40.601 E(VDW )=127.708 E(ELEC)=557.661 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=11.545 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 823788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 834944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2798.674 E(kin)=11497.827 temperature=503.566 | | Etotal =-14296.500 grad(E)=35.268 E(BOND)=3575.460 E(ANGL)=3298.883 | | E(DIHE)=2596.258 E(IMPR)=375.919 E(VDW )=832.661 E(ELEC)=-25067.207 | | E(HARM)=0.000 E(CDIH)=25.256 E(NCS )=0.000 E(NOE )=66.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2742.180 E(kin)=11430.544 temperature=500.619 | | Etotal =-14172.724 grad(E)=35.645 E(BOND)=3635.162 E(ANGL)=3325.812 | | E(DIHE)=2577.711 E(IMPR)=375.873 E(VDW )=769.698 E(ELEC)=-24956.954 | | E(HARM)=0.000 E(CDIH)=30.869 E(NCS )=0.000 E(NOE )=69.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.264 E(kin)=52.293 temperature=2.290 | | Etotal =63.962 grad(E)=0.186 E(BOND)=58.926 E(ANGL)=38.852 | | E(DIHE)=14.793 E(IMPR)=10.941 E(VDW )=48.863 E(ELEC)=90.857 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=4.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1910.052 E(kin)=11446.373 temperature=501.312 | | Etotal =-13356.425 grad(E)=36.247 E(BOND)=3743.236 E(ANGL)=3317.912 | | E(DIHE)=2697.462 E(IMPR)=339.528 E(VDW )=738.886 E(ELEC)=-24293.308 | | E(HARM)=0.000 E(CDIH)=26.518 E(NCS )=0.000 E(NOE )=73.342 | | 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 400 steps ----------------------- | E(kin)+E(total)=731.853 E(kin)=79.821 temperature=3.496 | | Etotal =731.929 grad(E)=0.623 E(BOND)=123.454 E(ANGL)=68.193 | | E(DIHE)=137.822 E(IMPR)=40.572 E(VDW )=121.263 E(ELEC)=579.709 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=11.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 837782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3017.692 E(kin)=11483.162 temperature=502.923 | | Etotal =-14500.853 grad(E)=35.343 E(BOND)=3632.916 E(ANGL)=3282.665 | | E(DIHE)=2602.400 E(IMPR)=384.130 E(VDW )=756.969 E(ELEC)=-25254.226 | | E(HARM)=0.000 E(CDIH)=26.037 E(NCS )=0.000 E(NOE )=68.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2935.911 E(kin)=11444.430 temperature=501.227 | | Etotal =-14380.341 grad(E)=35.476 E(BOND)=3618.439 E(ANGL)=3276.535 | | E(DIHE)=2606.210 E(IMPR)=381.234 E(VDW )=763.975 E(ELEC)=-25114.669 | | E(HARM)=0.000 E(CDIH)=25.751 E(NCS )=0.000 E(NOE )=62.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.625 E(kin)=45.658 temperature=2.000 | | Etotal =79.591 grad(E)=0.224 E(BOND)=56.652 E(ANGL)=35.037 | | E(DIHE)=8.831 E(IMPR)=6.335 E(VDW )=54.448 E(ELEC)=45.683 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=6.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-2024.037 E(kin)=11446.157 temperature=501.303 | | Etotal =-13470.194 grad(E)=36.161 E(BOND)=3729.369 E(ANGL)=3313.314 | | E(DIHE)=2687.322 E(IMPR)=344.162 E(VDW )=741.674 E(ELEC)=-24384.570 | | E(HARM)=0.000 E(CDIH)=26.433 E(NCS )=0.000 E(NOE )=72.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=762.018 E(kin)=76.782 temperature=3.363 | | Etotal =761.870 grad(E)=0.640 E(BOND)=124.267 E(ANGL)=66.626 | | E(DIHE)=133.099 E(IMPR)=40.490 E(VDW )=116.028 E(ELEC)=604.636 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=11.180 | | 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 847704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 852639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3250.510 E(kin)=11408.799 temperature=499.667 | | Etotal =-14659.309 grad(E)=35.318 E(BOND)=3598.840 E(ANGL)=3285.847 | | E(DIHE)=2567.776 E(IMPR)=373.612 E(VDW )=763.378 E(ELEC)=-25358.752 | | E(HARM)=0.000 E(CDIH)=28.136 E(NCS )=0.000 E(NOE )=81.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3196.495 E(kin)=11443.708 temperature=501.195 | | Etotal =-14640.203 grad(E)=35.224 E(BOND)=3571.595 E(ANGL)=3283.743 | | E(DIHE)=2577.577 E(IMPR)=369.735 E(VDW )=642.472 E(ELEC)=-25188.957 | | E(HARM)=0.000 E(CDIH)=23.661 E(NCS )=0.000 E(NOE )=79.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.115 E(kin)=47.150 temperature=2.065 | | Etotal =59.937 grad(E)=0.221 E(BOND)=43.313 E(ANGL)=36.334 | | E(DIHE)=13.211 E(IMPR)=8.214 E(VDW )=72.204 E(ELEC)=89.996 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=10.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2141.282 E(kin)=11445.912 temperature=501.292 | | Etotal =-13587.195 grad(E)=36.068 E(BOND)=3713.592 E(ANGL)=3310.357 | | E(DIHE)=2676.348 E(IMPR)=346.719 E(VDW )=731.754 E(ELEC)=-24465.009 | | E(HARM)=0.000 E(CDIH)=26.155 E(NCS )=0.000 E(NOE )=72.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=804.239 E(kin)=74.355 temperature=3.257 | | Etotal =803.718 grad(E)=0.673 E(BOND)=127.773 E(ANGL)=64.853 | | E(DIHE)=130.558 E(IMPR)=39.257 E(VDW )=116.289 E(ELEC)=622.952 | | E(HARM)=0.000 E(CDIH)=5.953 E(NCS )=0.000 E(NOE )=11.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 860046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 862530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 867185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-3293.379 E(kin)=11280.378 temperature=494.042 | | Etotal =-14573.757 grad(E)=35.234 E(BOND)=3596.581 E(ANGL)=3419.950 | | E(DIHE)=2538.223 E(IMPR)=366.424 E(VDW )=792.248 E(ELEC)=-25397.700 | | E(HARM)=0.000 E(CDIH)=28.207 E(NCS )=0.000 E(NOE )=82.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3253.601 E(kin)=11417.791 temperature=500.060 | | Etotal =-14671.392 grad(E)=35.220 E(BOND)=3574.352 E(ANGL)=3320.923 | | E(DIHE)=2563.990 E(IMPR)=362.043 E(VDW )=748.035 E(ELEC)=-25330.635 | | E(HARM)=0.000 E(CDIH)=23.339 E(NCS )=0.000 E(NOE )=66.561 | | 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)=34.765 E(kin)=68.077 temperature=2.982 | | Etotal =72.048 grad(E)=0.251 E(BOND)=49.021 E(ANGL)=50.345 | | E(DIHE)=13.584 E(IMPR)=8.417 E(VDW )=25.378 E(ELEC)=32.060 | | E(HARM)=0.000 E(CDIH)=7.585 E(NCS )=0.000 E(NOE )=6.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-2242.402 E(kin)=11443.356 temperature=501.180 | | Etotal =-13685.758 grad(E)=35.990 E(BOND)=3700.934 E(ANGL)=3311.318 | | E(DIHE)=2666.134 E(IMPR)=348.112 E(VDW )=733.234 E(ELEC)=-24543.702 | | E(HARM)=0.000 E(CDIH)=25.899 E(NCS )=0.000 E(NOE )=72.314 | | 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 550 steps ----------------------- | E(kin)+E(total)=830.881 E(kin)=74.248 temperature=3.252 | | Etotal =827.562 grad(E)=0.690 E(BOND)=129.084 E(ANGL)=63.743 | | E(DIHE)=128.669 E(IMPR)=37.774 E(VDW )=111.240 E(ELEC)=644.058 | | E(HARM)=0.000 E(CDIH)=6.173 E(NCS )=0.000 E(NOE )=11.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3316.660 E(kin)=11314.713 temperature=495.546 | | Etotal =-14631.372 grad(E)=35.434 E(BOND)=3652.373 E(ANGL)=3312.906 | | E(DIHE)=2599.076 E(IMPR)=359.247 E(VDW )=552.952 E(ELEC)=-25221.047 | | E(HARM)=0.000 E(CDIH)=28.539 E(NCS )=0.000 E(NOE )=84.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3303.135 E(kin)=11421.721 temperature=500.233 | | Etotal =-14724.856 grad(E)=35.217 E(BOND)=3572.670 E(ANGL)=3296.413 | | E(DIHE)=2591.775 E(IMPR)=352.161 E(VDW )=707.531 E(ELEC)=-25347.927 | | E(HARM)=0.000 E(CDIH)=22.823 E(NCS )=0.000 E(NOE )=79.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.540 E(kin)=57.542 temperature=2.520 | | Etotal =60.686 grad(E)=0.125 E(BOND)=57.058 E(ANGL)=54.832 | | E(DIHE)=17.259 E(IMPR)=9.762 E(VDW )=62.733 E(ELEC)=71.291 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=10.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-2330.797 E(kin)=11441.553 temperature=501.101 | | Etotal =-13772.349 grad(E)=35.926 E(BOND)=3690.245 E(ANGL)=3310.076 | | E(DIHE)=2659.937 E(IMPR)=348.450 E(VDW )=731.092 E(ELEC)=-24610.721 | | E(HARM)=0.000 E(CDIH)=25.643 E(NCS )=0.000 E(NOE )=72.929 | | 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 600 steps ----------------------- | E(kin)+E(total)=847.872 E(kin)=73.246 temperature=3.208 | | Etotal =842.955 grad(E)=0.695 E(BOND)=129.623 E(ANGL)=63.183 | | E(DIHE)=124.993 E(IMPR)=36.292 E(VDW )=108.266 E(ELEC)=655.799 | | E(HARM)=0.000 E(CDIH)=6.096 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 883213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 885576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3348.221 E(kin)=11523.130 temperature=504.674 | | Etotal =-14871.351 grad(E)=34.555 E(BOND)=3489.873 E(ANGL)=3336.271 | | E(DIHE)=2582.342 E(IMPR)=364.713 E(VDW )=510.198 E(ELEC)=-25247.922 | | E(HARM)=0.000 E(CDIH)=21.765 E(NCS )=0.000 E(NOE )=71.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3362.903 E(kin)=11421.817 temperature=500.237 | | Etotal =-14784.721 grad(E)=35.147 E(BOND)=3544.774 E(ANGL)=3319.861 | | E(DIHE)=2602.708 E(IMPR)=367.627 E(VDW )=535.268 E(ELEC)=-25246.463 | | E(HARM)=0.000 E(CDIH)=22.456 E(NCS )=0.000 E(NOE )=69.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.778 E(kin)=60.442 temperature=2.647 | | Etotal =72.557 grad(E)=0.197 E(BOND)=57.464 E(ANGL)=33.594 | | E(DIHE)=8.843 E(IMPR)=6.172 E(VDW )=16.904 E(ELEC)=55.283 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=5.772 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-2410.190 E(kin)=11440.035 temperature=501.035 | | Etotal =-13850.224 grad(E)=35.866 E(BOND)=3679.055 E(ANGL)=3310.828 | | E(DIHE)=2655.535 E(IMPR)=349.925 E(VDW )=716.029 E(ELEC)=-24659.624 | | E(HARM)=0.000 E(CDIH)=25.398 E(NCS )=0.000 E(NOE )=72.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=859.898 E(kin)=72.533 temperature=3.177 | | Etotal =853.869 grad(E)=0.702 E(BOND)=131.401 E(ANGL)=61.471 | | E(DIHE)=121.079 E(IMPR)=35.283 E(VDW )=116.468 E(ELEC)=652.628 | | E(HARM)=0.000 E(CDIH)=6.071 E(NCS )=0.000 E(NOE )=11.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 892422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3478.453 E(kin)=11454.217 temperature=501.656 | | Etotal =-14932.670 grad(E)=34.930 E(BOND)=3513.672 E(ANGL)=3384.574 | | E(DIHE)=2588.324 E(IMPR)=349.158 E(VDW )=711.705 E(ELEC)=-25583.889 | | E(HARM)=0.000 E(CDIH)=28.278 E(NCS )=0.000 E(NOE )=75.508 | | 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)=-3484.883 E(kin)=11432.614 temperature=500.710 | | Etotal =-14917.497 grad(E)=35.035 E(BOND)=3535.154 E(ANGL)=3325.159 | | E(DIHE)=2582.227 E(IMPR)=364.238 E(VDW )=618.357 E(ELEC)=-25437.479 | | E(HARM)=0.000 E(CDIH)=22.814 E(NCS )=0.000 E(NOE )=72.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.384 E(kin)=63.762 temperature=2.793 | | Etotal =82.494 grad(E)=0.262 E(BOND)=48.727 E(ANGL)=30.710 | | E(DIHE)=16.581 E(IMPR)=6.058 E(VDW )=87.273 E(ELEC)=134.179 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=4.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-2486.953 E(kin)=11439.505 temperature=501.011 | | Etotal =-13926.458 grad(E)=35.807 E(BOND)=3668.776 E(ANGL)=3311.852 | | E(DIHE)=2650.299 E(IMPR)=350.947 E(VDW )=709.052 E(ELEC)=-24715.185 | | E(HARM)=0.000 E(CDIH)=25.213 E(NCS )=0.000 E(NOE )=72.588 | | 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 700 steps ----------------------- | E(kin)+E(total)=873.854 E(kin)=71.967 temperature=3.152 | | Etotal =867.785 grad(E)=0.713 E(BOND)=132.574 E(ANGL)=59.914 | | E(DIHE)=118.275 E(IMPR)=34.237 E(VDW )=117.357 E(ELEC)=660.998 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 903721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3663.835 E(kin)=11394.625 temperature=499.046 | | Etotal =-15058.460 grad(E)=34.837 E(BOND)=3473.161 E(ANGL)=3378.278 | | E(DIHE)=2617.362 E(IMPR)=359.046 E(VDW )=728.431 E(ELEC)=-25702.746 | | E(HARM)=0.000 E(CDIH)=23.547 E(NCS )=0.000 E(NOE )=64.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3623.556 E(kin)=11437.370 temperature=500.918 | | Etotal =-15060.926 grad(E)=34.943 E(BOND)=3522.878 E(ANGL)=3326.845 | | E(DIHE)=2605.852 E(IMPR)=372.121 E(VDW )=687.251 E(ELEC)=-25664.653 | | E(HARM)=0.000 E(CDIH)=23.821 E(NCS )=0.000 E(NOE )=64.959 | | 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)=82.933 E(kin)=49.552 temperature=2.170 | | Etotal =78.904 grad(E)=0.148 E(BOND)=42.194 E(ANGL)=48.152 | | E(DIHE)=20.150 E(IMPR)=11.891 E(VDW )=23.137 E(ELEC)=82.612 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=6.965 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-2562.727 E(kin)=11439.362 temperature=501.005 | | Etotal =-14002.089 grad(E)=35.749 E(BOND)=3659.050 E(ANGL)=3312.852 | | E(DIHE)=2647.335 E(IMPR)=352.359 E(VDW )=707.599 E(ELEC)=-24778.483 | | E(HARM)=0.000 E(CDIH)=25.120 E(NCS )=0.000 E(NOE )=72.079 | | 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 750 steps ----------------------- | E(kin)+E(total)=890.816 E(kin)=70.696 temperature=3.096 | | Etotal =885.067 grad(E)=0.722 E(BOND)=133.594 E(ANGL)=59.321 | | E(DIHE)=114.919 E(IMPR)=33.635 E(VDW )=113.665 E(ELEC)=681.423 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 913618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3817.505 E(kin)=11500.762 temperature=503.694 | | Etotal =-15318.267 grad(E)=34.803 E(BOND)=3469.272 E(ANGL)=3255.490 | | E(DIHE)=2577.264 E(IMPR)=362.601 E(VDW )=589.563 E(ELEC)=-25662.041 | | E(HARM)=0.000 E(CDIH)=26.748 E(NCS )=0.000 E(NOE )=62.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3677.876 E(kin)=11439.473 temperature=501.010 | | Etotal =-15117.349 grad(E)=34.944 E(BOND)=3525.691 E(ANGL)=3267.185 | | E(DIHE)=2611.377 E(IMPR)=371.982 E(VDW )=629.763 E(ELEC)=-25614.958 | | E(HARM)=0.000 E(CDIH)=24.510 E(NCS )=0.000 E(NOE )=67.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.559 E(kin)=65.127 temperature=2.852 | | Etotal =106.718 grad(E)=0.226 E(BOND)=44.025 E(ANGL)=51.096 | | E(DIHE)=10.338 E(IMPR)=14.630 E(VDW )=39.793 E(ELEC)=40.243 | | E(HARM)=0.000 E(CDIH)=5.344 E(NCS )=0.000 E(NOE )=9.592 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2632.424 E(kin)=11439.369 temperature=501.005 | | Etotal =-14071.793 grad(E)=35.699 E(BOND)=3650.715 E(ANGL)=3309.997 | | E(DIHE)=2645.088 E(IMPR)=353.585 E(VDW )=702.734 E(ELEC)=-24830.763 | | E(HARM)=0.000 E(CDIH)=25.082 E(NCS )=0.000 E(NOE )=71.768 | | 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 800 steps ----------------------- | E(kin)+E(total)=903.949 E(kin)=70.361 temperature=3.082 | | Etotal =898.875 grad(E)=0.728 E(BOND)=133.773 E(ANGL)=59.870 | | E(DIHE)=111.640 E(IMPR)=33.114 E(VDW )=112.099 E(ELEC)=690.229 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=10.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 921424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4021.083 E(kin)=11456.293 temperature=501.747 | | Etotal =-15477.376 grad(E)=34.331 E(BOND)=3426.230 E(ANGL)=3136.857 | | E(DIHE)=2558.619 E(IMPR)=357.397 E(VDW )=557.034 E(ELEC)=-25595.756 | | E(HARM)=0.000 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=64.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3919.926 E(kin)=11438.483 temperature=500.967 | | Etotal =-15358.409 grad(E)=34.803 E(BOND)=3492.212 E(ANGL)=3216.655 | | E(DIHE)=2580.782 E(IMPR)=367.433 E(VDW )=489.147 E(ELEC)=-25601.168 | | E(HARM)=0.000 E(CDIH)=24.286 E(NCS )=0.000 E(NOE )=72.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.507 E(kin)=51.932 temperature=2.274 | | Etotal =79.166 grad(E)=0.279 E(BOND)=45.152 E(ANGL)=54.806 | | E(DIHE)=13.798 E(IMPR)=7.103 E(VDW )=47.931 E(ELEC)=27.983 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=14.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2708.159 E(kin)=11439.317 temperature=501.003 | | Etotal =-14147.476 grad(E)=35.646 E(BOND)=3641.391 E(ANGL)=3304.507 | | E(DIHE)=2641.305 E(IMPR)=354.400 E(VDW )=690.170 E(ELEC)=-24876.081 | | E(HARM)=0.000 E(CDIH)=25.035 E(NCS )=0.000 E(NOE )=71.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=927.918 E(kin)=69.413 temperature=3.040 | | Etotal =923.290 grad(E)=0.741 E(BOND)=135.475 E(ANGL)=63.503 | | E(DIHE)=109.410 E(IMPR)=32.336 E(VDW )=120.365 E(ELEC)=693.755 | | E(HARM)=0.000 E(CDIH)=6.057 E(NCS )=0.000 E(NOE )=10.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4008.884 E(kin)=11426.514 temperature=500.442 | | Etotal =-15435.399 grad(E)=34.553 E(BOND)=3425.912 E(ANGL)=3243.693 | | E(DIHE)=2591.726 E(IMPR)=359.128 E(VDW )=517.477 E(ELEC)=-25656.939 | | E(HARM)=0.000 E(CDIH)=15.442 E(NCS )=0.000 E(NOE )=68.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.332 E(kin)=11415.172 temperature=499.946 | | Etotal =-15340.504 grad(E)=34.754 E(BOND)=3489.261 E(ANGL)=3197.758 | | E(DIHE)=2588.811 E(IMPR)=360.256 E(VDW )=604.037 E(ELEC)=-25664.941 | | E(HARM)=0.000 E(CDIH)=24.610 E(NCS )=0.000 E(NOE )=59.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.846 E(kin)=65.982 temperature=2.890 | | Etotal =81.917 grad(E)=0.251 E(BOND)=49.621 E(ANGL)=42.597 | | E(DIHE)=17.461 E(IMPR)=10.499 E(VDW )=31.112 E(ELEC)=70.380 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=2.754 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2775.780 E(kin)=11437.976 temperature=500.944 | | Etotal =-14213.756 grad(E)=35.597 E(BOND)=3632.939 E(ANGL)=3298.576 | | E(DIHE)=2638.389 E(IMPR)=354.725 E(VDW )=685.385 E(ELEC)=-24919.906 | | E(HARM)=0.000 E(CDIH)=25.012 E(NCS )=0.000 E(NOE )=71.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=943.990 E(kin)=69.448 temperature=3.042 | | Etotal =938.167 grad(E)=0.750 E(BOND)=136.692 E(ANGL)=67.136 | | E(DIHE)=107.084 E(IMPR)=31.551 E(VDW )=118.853 E(ELEC)=698.201 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=10.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-3896.205 E(kin)=11356.006 temperature=497.354 | | Etotal =-15252.211 grad(E)=35.032 E(BOND)=3463.291 E(ANGL)=3233.041 | | E(DIHE)=2595.068 E(IMPR)=359.162 E(VDW )=606.333 E(ELEC)=-25607.131 | | E(HARM)=0.000 E(CDIH)=30.881 E(NCS )=0.000 E(NOE )=67.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3935.818 E(kin)=11403.047 temperature=499.415 | | Etotal =-15338.864 grad(E)=34.768 E(BOND)=3485.449 E(ANGL)=3228.223 | | E(DIHE)=2585.792 E(IMPR)=344.764 E(VDW )=538.499 E(ELEC)=-25621.353 | | E(HARM)=0.000 E(CDIH)=23.841 E(NCS )=0.000 E(NOE )=75.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.762 E(kin)=57.326 temperature=2.511 | | Etotal =57.316 grad(E)=0.248 E(BOND)=49.968 E(ANGL)=51.561 | | E(DIHE)=9.481 E(IMPR)=10.172 E(VDW )=55.392 E(ELEC)=55.650 | | E(HARM)=0.000 E(CDIH)=6.010 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 950 steps ----------------------------- | E(kin)+E(total)=-2836.834 E(kin)=11436.137 temperature=500.864 | | Etotal =-14272.972 grad(E)=35.553 E(BOND)=3625.177 E(ANGL)=3294.873 | | E(DIHE)=2635.621 E(IMPR)=354.201 E(VDW )=677.654 E(ELEC)=-24956.824 | | E(HARM)=0.000 E(CDIH)=24.950 E(NCS )=0.000 E(NOE )=71.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=954.647 E(kin)=69.303 temperature=3.035 | | Etotal =947.167 grad(E)=0.756 E(BOND)=137.541 E(ANGL)=68.241 | | E(DIHE)=104.910 E(IMPR)=30.878 E(VDW )=120.912 E(ELEC)=697.513 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=10.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 941322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3973.303 E(kin)=11461.395 temperature=501.970 | | Etotal =-15434.698 grad(E)=34.641 E(BOND)=3377.278 E(ANGL)=3219.336 | | E(DIHE)=2586.319 E(IMPR)=354.048 E(VDW )=588.087 E(ELEC)=-25642.379 | | E(HARM)=0.000 E(CDIH)=28.492 E(NCS )=0.000 E(NOE )=54.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3904.265 E(kin)=11427.670 temperature=500.493 | | Etotal =-15331.935 grad(E)=34.798 E(BOND)=3489.063 E(ANGL)=3231.233 | | E(DIHE)=2571.186 E(IMPR)=363.373 E(VDW )=624.121 E(ELEC)=-25702.729 | | E(HARM)=0.000 E(CDIH)=25.331 E(NCS )=0.000 E(NOE )=66.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.939 E(kin)=53.768 temperature=2.355 | | Etotal =66.346 grad(E)=0.158 E(BOND)=39.154 E(ANGL)=41.453 | | E(DIHE)=10.981 E(IMPR)=9.741 E(VDW )=25.255 E(ELEC)=36.890 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2890.206 E(kin)=11435.714 temperature=500.845 | | Etotal =-14325.920 grad(E)=35.515 E(BOND)=3618.371 E(ANGL)=3291.691 | | E(DIHE)=2632.399 E(IMPR)=354.659 E(VDW )=674.977 E(ELEC)=-24994.120 | | E(HARM)=0.000 E(CDIH)=24.969 E(NCS )=0.000 E(NOE )=71.132 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=959.153 E(kin)=68.635 temperature=3.006 | | Etotal =951.712 grad(E)=0.755 E(BOND)=137.580 E(ANGL)=68.573 | | E(DIHE)=103.243 E(IMPR)=30.241 E(VDW )=118.561 E(ELEC)=699.066 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=10.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4003.224 E(kin)=11405.641 temperature=499.528 | | Etotal =-15408.865 grad(E)=34.660 E(BOND)=3446.318 E(ANGL)=3289.752 | | E(DIHE)=2536.691 E(IMPR)=356.728 E(VDW )=524.751 E(ELEC)=-25655.728 | | E(HARM)=0.000 E(CDIH)=29.552 E(NCS )=0.000 E(NOE )=63.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3995.261 E(kin)=11418.361 temperature=500.085 | | Etotal =-15413.621 grad(E)=34.674 E(BOND)=3470.542 E(ANGL)=3243.652 | | E(DIHE)=2560.354 E(IMPR)=368.317 E(VDW )=545.053 E(ELEC)=-25691.056 | | E(HARM)=0.000 E(CDIH)=27.250 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.485 E(kin)=49.268 temperature=2.158 | | Etotal =57.618 grad(E)=0.135 E(BOND)=51.161 E(ANGL)=41.976 | | E(DIHE)=25.025 E(IMPR)=8.303 E(VDW )=14.194 E(ELEC)=26.504 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=5.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2942.828 E(kin)=11434.888 temperature=500.809 | | Etotal =-14377.715 grad(E)=35.475 E(BOND)=3611.332 E(ANGL)=3289.404 | | E(DIHE)=2628.968 E(IMPR)=355.310 E(VDW )=668.790 E(ELEC)=-25027.307 | | E(HARM)=0.000 E(CDIH)=25.078 E(NCS )=0.000 E(NOE )=70.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=965.201 E(kin)=67.939 temperature=2.975 | | Etotal =957.307 grad(E)=0.759 E(BOND)=138.357 E(ANGL)=68.315 | | E(DIHE)=102.062 E(IMPR)=29.711 E(VDW )=119.006 E(ELEC)=698.201 | | E(HARM)=0.000 E(CDIH)=6.039 E(NCS )=0.000 E(NOE )=10.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4144.756 E(kin)=11433.695 temperature=500.757 | | Etotal =-15578.451 grad(E)=34.575 E(BOND)=3393.686 E(ANGL)=3282.384 | | E(DIHE)=2533.665 E(IMPR)=344.073 E(VDW )=459.123 E(ELEC)=-25695.285 | | E(HARM)=0.000 E(CDIH)=26.330 E(NCS )=0.000 E(NOE )=77.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4016.874 E(kin)=11434.899 temperature=500.810 | | Etotal =-15451.772 grad(E)=34.675 E(BOND)=3467.024 E(ANGL)=3235.336 | | E(DIHE)=2546.016 E(IMPR)=358.313 E(VDW )=495.060 E(ELEC)=-25642.731 | | E(HARM)=0.000 E(CDIH)=24.366 E(NCS )=0.000 E(NOE )=64.844 | | 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)=54.375 E(kin)=57.853 temperature=2.534 | | Etotal =90.308 grad(E)=0.284 E(BOND)=51.574 E(ANGL)=35.448 | | E(DIHE)=9.951 E(IMPR)=9.323 E(VDW )=24.719 E(ELEC)=48.630 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=6.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2991.648 E(kin)=11434.888 temperature=500.809 | | Etotal =-14426.536 grad(E)=35.439 E(BOND)=3604.772 E(ANGL)=3286.946 | | E(DIHE)=2625.198 E(IMPR)=355.446 E(VDW )=660.894 E(ELEC)=-25055.281 | | E(HARM)=0.000 E(CDIH)=25.045 E(NCS )=0.000 E(NOE )=70.444 | | 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 1100 steps ----------------------- | E(kin)+E(total)=969.254 E(kin)=67.513 temperature=2.957 | | Etotal =961.875 grad(E)=0.763 E(BOND)=138.914 E(ANGL)=68.108 | | E(DIHE)=101.224 E(IMPR)=29.102 E(VDW )=121.886 E(ELEC)=694.166 | | E(HARM)=0.000 E(CDIH)=6.014 E(NCS )=0.000 E(NOE )=10.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 952842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3949.356 E(kin)=11422.006 temperature=500.245 | | Etotal =-15371.362 grad(E)=34.604 E(BOND)=3473.581 E(ANGL)=3208.534 | | E(DIHE)=2572.264 E(IMPR)=361.172 E(VDW )=327.716 E(ELEC)=-25418.153 | | E(HARM)=0.000 E(CDIH)=25.798 E(NCS )=0.000 E(NOE )=77.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4058.695 E(kin)=11391.907 temperature=498.927 | | Etotal =-15450.602 grad(E)=34.674 E(BOND)=3466.060 E(ANGL)=3267.333 | | E(DIHE)=2561.129 E(IMPR)=358.699 E(VDW )=379.883 E(ELEC)=-25579.225 | | E(HARM)=0.000 E(CDIH)=23.552 E(NCS )=0.000 E(NOE )=71.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.792 E(kin)=46.727 temperature=2.046 | | Etotal =79.464 grad(E)=0.181 E(BOND)=44.892 E(ANGL)=46.087 | | E(DIHE)=8.687 E(IMPR)=11.436 E(VDW )=65.159 E(ELEC)=116.550 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3038.041 E(kin)=11433.019 temperature=500.727 | | Etotal =-14471.061 grad(E)=35.406 E(BOND)=3598.741 E(ANGL)=3286.093 | | E(DIHE)=2622.412 E(IMPR)=355.588 E(VDW )=648.676 E(ELEC)=-25078.061 | | E(HARM)=0.000 E(CDIH)=24.980 E(NCS )=0.000 E(NOE )=70.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=972.695 E(kin)=67.317 temperature=2.948 | | Etotal =963.777 grad(E)=0.763 E(BOND)=139.089 E(ANGL)=67.419 | | E(DIHE)=99.874 E(IMPR)=28.570 E(VDW )=132.962 E(ELEC)=687.694 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=10.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3946.776 E(kin)=11464.352 temperature=502.100 | | Etotal =-15411.129 grad(E)=34.337 E(BOND)=3474.248 E(ANGL)=3152.300 | | E(DIHE)=2551.765 E(IMPR)=352.551 E(VDW )=499.969 E(ELEC)=-25550.988 | | E(HARM)=0.000 E(CDIH)=30.249 E(NCS )=0.000 E(NOE )=78.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3868.222 E(kin)=11415.487 temperature=499.959 | | Etotal =-15283.709 grad(E)=34.834 E(BOND)=3500.003 E(ANGL)=3206.345 | | E(DIHE)=2568.513 E(IMPR)=356.994 E(VDW )=450.082 E(ELEC)=-25459.576 | | E(HARM)=0.000 E(CDIH)=25.792 E(NCS )=0.000 E(NOE )=68.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.063 E(kin)=71.236 temperature=3.120 | | Etotal =84.048 grad(E)=0.380 E(BOND)=47.920 E(ANGL)=58.521 | | E(DIHE)=19.111 E(IMPR)=7.710 E(VDW )=40.691 E(ELEC)=44.015 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=4.322 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-3072.632 E(kin)=11432.289 temperature=500.695 | | Etotal =-14504.921 grad(E)=35.382 E(BOND)=3594.627 E(ANGL)=3282.771 | | E(DIHE)=2620.166 E(IMPR)=355.646 E(VDW )=640.401 E(ELEC)=-25093.958 | | E(HARM)=0.000 E(CDIH)=25.014 E(NCS )=0.000 E(NOE )=70.411 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=966.606 E(kin)=67.576 temperature=2.960 | | Etotal =957.511 grad(E)=0.760 E(BOND)=137.930 E(ANGL)=68.939 | | E(DIHE)=98.440 E(IMPR)=28.014 E(VDW )=136.331 E(ELEC)=677.577 | | E(HARM)=0.000 E(CDIH)=5.882 E(NCS )=0.000 E(NOE )=10.293 | | 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 958434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3942.036 E(kin)=11335.700 temperature=496.465 | | Etotal =-15277.736 grad(E)=34.813 E(BOND)=3489.817 E(ANGL)=3319.288 | | E(DIHE)=2552.450 E(IMPR)=350.959 E(VDW )=475.590 E(ELEC)=-25546.063 | | E(HARM)=0.000 E(CDIH)=25.589 E(NCS )=0.000 E(NOE )=54.635 | | 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)=-3938.496 E(kin)=11415.138 temperature=499.944 | | Etotal =-15353.634 grad(E)=34.769 E(BOND)=3489.258 E(ANGL)=3235.104 | | E(DIHE)=2537.562 E(IMPR)=344.872 E(VDW )=467.794 E(ELEC)=-25517.251 | | E(HARM)=0.000 E(CDIH)=23.523 E(NCS )=0.000 E(NOE )=65.504 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.880 E(kin)=68.494 temperature=3.000 | | Etotal =73.625 grad(E)=0.391 E(BOND)=42.360 E(ANGL)=61.762 | | E(DIHE)=11.488 E(IMPR)=6.738 E(VDW )=38.856 E(ELEC)=35.752 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=7.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3107.267 E(kin)=11431.603 temperature=500.665 | | Etotal =-14538.869 grad(E)=35.357 E(BOND)=3590.412 E(ANGL)=3280.864 | | E(DIHE)=2616.862 E(IMPR)=355.215 E(VDW )=633.497 E(ELEC)=-25110.889 | | E(HARM)=0.000 E(CDIH)=24.955 E(NCS )=0.000 E(NOE )=70.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=962.165 E(kin)=67.696 temperature=2.965 | | Etotal =952.907 grad(E)=0.758 E(BOND)=136.974 E(ANGL)=69.299 | | E(DIHE)=97.827 E(IMPR)=27.562 E(VDW )=138.011 E(ELEC)=669.087 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=10.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3954.029 E(kin)=11418.250 temperature=500.080 | | Etotal =-15372.280 grad(E)=34.735 E(BOND)=3430.697 E(ANGL)=3387.557 | | E(DIHE)=2530.158 E(IMPR)=362.299 E(VDW )=397.162 E(ELEC)=-25590.954 | | E(HARM)=0.000 E(CDIH)=28.982 E(NCS )=0.000 E(NOE )=81.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3944.453 E(kin)=11419.701 temperature=500.144 | | Etotal =-15364.154 grad(E)=34.762 E(BOND)=3479.606 E(ANGL)=3275.101 | | E(DIHE)=2548.025 E(IMPR)=348.542 E(VDW )=435.638 E(ELEC)=-25547.475 | | E(HARM)=0.000 E(CDIH)=23.518 E(NCS )=0.000 E(NOE )=72.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.648 E(kin)=57.888 temperature=2.535 | | Etotal =67.446 grad(E)=0.317 E(BOND)=39.340 E(ANGL)=54.036 | | E(DIHE)=7.782 E(IMPR)=5.944 E(VDW )=35.387 E(ELEC)=34.550 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=12.213 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-3139.466 E(kin)=11431.145 temperature=500.645 | | Etotal =-14570.611 grad(E)=35.334 E(BOND)=3586.151 E(ANGL)=3280.642 | | E(DIHE)=2614.215 E(IMPR)=354.959 E(VDW )=625.887 E(ELEC)=-25127.681 | | E(HARM)=0.000 E(CDIH)=24.899 E(NCS )=0.000 E(NOE )=70.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=957.144 E(kin)=67.384 temperature=2.951 | | Etotal =947.877 grad(E)=0.755 E(BOND)=136.212 E(ANGL)=68.784 | | E(DIHE)=96.848 E(IMPR)=27.083 E(VDW )=140.750 E(ELEC)=661.479 | | E(HARM)=0.000 E(CDIH)=5.867 E(NCS )=0.000 E(NOE )=10.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3900.261 E(kin)=11283.014 temperature=494.158 | | Etotal =-15183.274 grad(E)=35.409 E(BOND)=3570.450 E(ANGL)=3315.674 | | E(DIHE)=2605.676 E(IMPR)=365.227 E(VDW )=346.873 E(ELEC)=-25471.729 | | E(HARM)=0.000 E(CDIH)=26.256 E(NCS )=0.000 E(NOE )=58.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3959.455 E(kin)=11409.667 temperature=499.705 | | Etotal =-15369.122 grad(E)=34.829 E(BOND)=3482.084 E(ANGL)=3231.705 | | E(DIHE)=2577.031 E(IMPR)=363.996 E(VDW )=306.472 E(ELEC)=-25428.654 | | E(HARM)=0.000 E(CDIH)=28.428 E(NCS )=0.000 E(NOE )=69.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.847 E(kin)=62.529 temperature=2.739 | | Etotal =76.681 grad(E)=0.376 E(BOND)=50.077 E(ANGL)=45.942 | | E(DIHE)=20.990 E(IMPR)=2.590 E(VDW )=47.279 E(ELEC)=87.959 | | E(HARM)=0.000 E(CDIH)=5.903 E(NCS )=0.000 E(NOE )=7.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3169.836 E(kin)=11430.350 temperature=500.610 | | Etotal =-14600.186 grad(E)=35.316 E(BOND)=3582.296 E(ANGL)=3278.830 | | E(DIHE)=2612.837 E(IMPR)=355.293 E(VDW )=614.057 E(ELEC)=-25138.828 | | E(HARM)=0.000 E(CDIH)=25.030 E(NCS )=0.000 E(NOE )=70.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=951.953 E(kin)=67.333 temperature=2.949 | | Etotal =942.419 grad(E)=0.750 E(BOND)=135.447 E(ANGL)=68.699 | | E(DIHE)=95.382 E(IMPR)=26.636 E(VDW )=150.991 E(ELEC)=651.817 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=10.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-3836.501 E(kin)=11303.678 temperature=495.063 | | Etotal =-15140.179 grad(E)=35.318 E(BOND)=3544.399 E(ANGL)=3353.377 | | E(DIHE)=2563.644 E(IMPR)=372.246 E(VDW )=390.104 E(ELEC)=-25483.537 | | E(HARM)=0.000 E(CDIH)=38.050 E(NCS )=0.000 E(NOE )=81.538 | | 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)=-3840.085 E(kin)=11407.631 temperature=499.615 | | Etotal =-15247.716 grad(E)=34.985 E(BOND)=3498.642 E(ANGL)=3302.219 | | E(DIHE)=2583.009 E(IMPR)=367.880 E(VDW )=363.254 E(ELEC)=-25453.700 | | E(HARM)=0.000 E(CDIH)=27.304 E(NCS )=0.000 E(NOE )=63.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.788 E(kin)=51.734 temperature=2.266 | | Etotal =52.763 grad(E)=0.219 E(BOND)=35.965 E(ANGL)=48.617 | | E(DIHE)=12.449 E(IMPR)=3.636 E(VDW )=29.332 E(ELEC)=34.994 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=9.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3193.774 E(kin)=11429.538 temperature=500.575 | | Etotal =-14623.312 grad(E)=35.304 E(BOND)=3579.309 E(ANGL)=3279.665 | | E(DIHE)=2611.772 E(IMPR)=355.743 E(VDW )=605.099 E(ELEC)=-25150.074 | | E(HARM)=0.000 E(CDIH)=25.111 E(NCS )=0.000 E(NOE )=70.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=943.052 E(kin)=66.971 temperature=2.933 | | Etotal =933.259 grad(E)=0.740 E(BOND)=134.081 E(ANGL)=68.222 | | E(DIHE)=93.857 E(IMPR)=26.269 E(VDW )=155.503 E(ELEC)=642.768 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=10.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3799.764 E(kin)=11477.204 temperature=502.662 | | Etotal =-15276.967 grad(E)=35.011 E(BOND)=3468.998 E(ANGL)=3261.928 | | E(DIHE)=2557.521 E(IMPR)=360.939 E(VDW )=413.781 E(ELEC)=-25434.842 | | E(HARM)=0.000 E(CDIH)=27.698 E(NCS )=0.000 E(NOE )=67.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3827.961 E(kin)=11416.355 temperature=499.997 | | Etotal =-15244.317 grad(E)=34.962 E(BOND)=3511.071 E(ANGL)=3295.530 | | E(DIHE)=2553.624 E(IMPR)=361.849 E(VDW )=412.204 E(ELEC)=-25471.478 | | E(HARM)=0.000 E(CDIH)=26.852 E(NCS )=0.000 E(NOE )=66.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.438 E(kin)=38.797 temperature=1.699 | | Etotal =42.353 grad(E)=0.174 E(BOND)=41.718 E(ANGL)=41.049 | | E(DIHE)=10.214 E(IMPR)=11.195 E(VDW )=18.686 E(ELEC)=52.115 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=4.257 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3215.642 E(kin)=11429.084 temperature=500.555 | | Etotal =-14644.726 grad(E)=35.292 E(BOND)=3576.956 E(ANGL)=3280.212 | | E(DIHE)=2609.767 E(IMPR)=355.953 E(VDW )=598.448 E(ELEC)=-25161.157 | | E(HARM)=0.000 E(CDIH)=25.171 E(NCS )=0.000 E(NOE )=69.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=933.855 E(kin)=66.243 temperature=2.901 | | Etotal =924.035 grad(E)=0.731 E(BOND)=132.563 E(ANGL)=67.530 | | E(DIHE)=92.852 E(IMPR)=25.920 E(VDW )=156.838 E(ELEC)=634.379 | | E(HARM)=0.000 E(CDIH)=5.937 E(NCS )=0.000 E(NOE )=10.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3881.924 E(kin)=11437.316 temperature=500.916 | | Etotal =-15319.240 grad(E)=35.263 E(BOND)=3543.760 E(ANGL)=3200.851 | | E(DIHE)=2520.560 E(IMPR)=357.695 E(VDW )=417.401 E(ELEC)=-25458.168 | | E(HARM)=0.000 E(CDIH)=25.996 E(NCS )=0.000 E(NOE )=72.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3917.777 E(kin)=11427.392 temperature=500.481 | | Etotal =-15345.169 grad(E)=34.920 E(BOND)=3505.398 E(ANGL)=3246.874 | | E(DIHE)=2533.723 E(IMPR)=358.777 E(VDW )=402.531 E(ELEC)=-25479.701 | | E(HARM)=0.000 E(CDIH)=24.141 E(NCS )=0.000 E(NOE )=63.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.824 E(kin)=76.887 temperature=3.367 | | Etotal =76.874 grad(E)=0.352 E(BOND)=48.487 E(ANGL)=54.340 | | E(DIHE)=8.068 E(IMPR)=7.441 E(VDW )=27.310 E(ELEC)=36.154 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=6.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3239.047 E(kin)=11429.027 temperature=500.552 | | Etotal =-14668.074 grad(E)=35.280 E(BOND)=3574.570 E(ANGL)=3279.101 | | E(DIHE)=2607.232 E(IMPR)=356.048 E(VDW )=591.917 E(ELEC)=-25171.775 | | E(HARM)=0.000 E(CDIH)=25.137 E(NCS )=0.000 E(NOE )=69.696 | | 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 1500 steps ----------------------- | E(kin)+E(total)=926.800 E(kin)=66.626 temperature=2.918 | | Etotal =917.270 grad(E)=0.724 E(BOND)=131.265 E(ANGL)=67.398 | | E(DIHE)=92.318 E(IMPR)=25.525 E(VDW )=158.240 E(ELEC)=626.367 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=10.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-3812.828 E(kin)=11457.998 temperature=501.821 | | Etotal =-15270.826 grad(E)=34.960 E(BOND)=3555.503 E(ANGL)=3284.381 | | E(DIHE)=2544.236 E(IMPR)=357.664 E(VDW )=231.966 E(ELEC)=-25338.448 | | E(HARM)=0.000 E(CDIH)=29.695 E(NCS )=0.000 E(NOE )=64.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3905.078 E(kin)=11406.013 temperature=499.545 | | Etotal =-15311.091 grad(E)=34.985 E(BOND)=3510.839 E(ANGL)=3249.822 | | E(DIHE)=2538.511 E(IMPR)=352.466 E(VDW )=338.285 E(ELEC)=-25386.908 | | E(HARM)=0.000 E(CDIH)=22.221 E(NCS )=0.000 E(NOE )=63.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.627 E(kin)=58.998 temperature=2.584 | | Etotal =88.772 grad(E)=0.241 E(BOND)=49.845 E(ANGL)=68.081 | | E(DIHE)=9.046 E(IMPR)=6.519 E(VDW )=41.898 E(ELEC)=51.441 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-3260.532 E(kin)=11428.285 temperature=500.520 | | Etotal =-14688.816 grad(E)=35.270 E(BOND)=3572.515 E(ANGL)=3278.156 | | E(DIHE)=2605.015 E(IMPR)=355.932 E(VDW )=583.736 E(ELEC)=-25178.714 | | E(HARM)=0.000 E(CDIH)=25.043 E(NCS )=0.000 E(NOE )=69.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=919.363 E(kin)=66.518 temperature=2.913 | | Etotal =909.618 grad(E)=0.716 E(BOND)=129.929 E(ANGL)=67.618 | | E(DIHE)=91.639 E(IMPR)=25.145 E(VDW )=162.163 E(ELEC)=617.422 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=10.114 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 964050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3778.566 E(kin)=11343.200 temperature=496.794 | | Etotal =-15121.766 grad(E)=35.063 E(BOND)=3631.048 E(ANGL)=3326.055 | | E(DIHE)=2562.643 E(IMPR)=368.872 E(VDW )=330.013 E(ELEC)=-25437.974 | | E(HARM)=0.000 E(CDIH)=24.373 E(NCS )=0.000 E(NOE )=73.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3803.893 E(kin)=11409.427 temperature=499.694 | | Etotal =-15213.320 grad(E)=35.048 E(BOND)=3519.815 E(ANGL)=3283.468 | | E(DIHE)=2566.131 E(IMPR)=358.387 E(VDW )=298.890 E(ELEC)=-25337.442 | | E(HARM)=0.000 E(CDIH)=24.376 E(NCS )=0.000 E(NOE )=73.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.194 E(kin)=50.694 temperature=2.220 | | Etotal =63.785 grad(E)=0.179 E(BOND)=45.160 E(ANGL)=43.755 | | E(DIHE)=5.763 E(IMPR)=4.988 E(VDW )=63.478 E(ELEC)=49.475 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=6.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3277.512 E(kin)=11427.695 temperature=500.494 | | Etotal =-14705.207 grad(E)=35.263 E(BOND)=3570.868 E(ANGL)=3278.322 | | E(DIHE)=2603.800 E(IMPR)=356.009 E(VDW )=574.834 E(ELEC)=-25183.675 | | E(HARM)=0.000 E(CDIH)=25.022 E(NCS )=0.000 E(NOE )=69.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=909.840 E(kin)=66.163 temperature=2.898 | | Etotal =900.002 grad(E)=0.706 E(BOND)=128.460 E(ANGL)=67.008 | | E(DIHE)=90.455 E(IMPR)=24.769 E(VDW )=167.503 E(ELEC)=608.388 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=10.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3889.845 E(kin)=11370.867 temperature=498.005 | | Etotal =-15260.712 grad(E)=35.037 E(BOND)=3570.240 E(ANGL)=3287.206 | | E(DIHE)=2560.626 E(IMPR)=344.616 E(VDW )=383.432 E(ELEC)=-25486.117 | | E(HARM)=0.000 E(CDIH)=20.409 E(NCS )=0.000 E(NOE )=58.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3838.275 E(kin)=11430.832 temperature=500.632 | | Etotal =-15269.107 grad(E)=35.012 E(BOND)=3528.191 E(ANGL)=3282.050 | | E(DIHE)=2571.873 E(IMPR)=359.624 E(VDW )=328.954 E(ELEC)=-25441.316 | | E(HARM)=0.000 E(CDIH)=26.773 E(NCS )=0.000 E(NOE )=74.744 | | 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)=52.760 E(kin)=49.107 temperature=2.151 | | Etotal =64.993 grad(E)=0.163 E(BOND)=42.523 E(ANGL)=57.151 | | E(DIHE)=5.609 E(IMPR)=10.012 E(VDW )=30.687 E(ELEC)=32.762 | | E(HARM)=0.000 E(CDIH)=7.208 E(NCS )=0.000 E(NOE )=11.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3294.504 E(kin)=11427.791 temperature=500.498 | | Etotal =-14722.295 grad(E)=35.256 E(BOND)=3569.574 E(ANGL)=3278.435 | | E(DIHE)=2602.833 E(IMPR)=356.118 E(VDW )=567.383 E(ELEC)=-25191.482 | | E(HARM)=0.000 E(CDIH)=25.075 E(NCS )=0.000 E(NOE )=69.768 | | 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 1650 steps ----------------------- | E(kin)+E(total)=901.137 E(kin)=65.713 temperature=2.878 | | Etotal =891.589 grad(E)=0.697 E(BOND)=126.926 E(ANGL)=66.733 | | E(DIHE)=89.247 E(IMPR)=24.460 E(VDW )=170.330 E(ELEC)=600.752 | | E(HARM)=0.000 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=10.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4010.901 E(kin)=11437.065 temperature=500.905 | | Etotal =-15447.966 grad(E)=34.935 E(BOND)=3512.713 E(ANGL)=3223.385 | | E(DIHE)=2513.480 E(IMPR)=341.304 E(VDW )=401.652 E(ELEC)=-25522.020 | | E(HARM)=0.000 E(CDIH)=20.512 E(NCS )=0.000 E(NOE )=61.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3960.129 E(kin)=11432.980 temperature=500.726 | | Etotal =-15393.109 grad(E)=34.998 E(BOND)=3517.969 E(ANGL)=3242.910 | | E(DIHE)=2530.522 E(IMPR)=336.973 E(VDW )=390.439 E(ELEC)=-25496.479 | | E(HARM)=0.000 E(CDIH)=22.284 E(NCS )=0.000 E(NOE )=62.273 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.780 E(kin)=57.257 temperature=2.508 | | Etotal =69.727 grad(E)=0.186 E(BOND)=50.499 E(ANGL)=39.063 | | E(DIHE)=17.629 E(IMPR)=5.845 E(VDW )=33.186 E(ELEC)=57.650 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=3.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-3314.082 E(kin)=11427.943 temperature=500.505 | | Etotal =-14742.025 grad(E)=35.248 E(BOND)=3568.057 E(ANGL)=3277.390 | | E(DIHE)=2600.706 E(IMPR)=355.555 E(VDW )=562.179 E(ELEC)=-25200.453 | | E(HARM)=0.000 E(CDIH)=24.993 E(NCS )=0.000 E(NOE )=69.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=894.925 E(kin)=65.486 temperature=2.868 | | Etotal =885.742 grad(E)=0.689 E(BOND)=125.648 E(ANGL)=66.357 | | E(DIHE)=88.821 E(IMPR)=24.335 E(VDW )=170.543 E(ELEC)=594.173 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=10.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3979.582 E(kin)=11425.504 temperature=500.398 | | Etotal =-15405.086 grad(E)=35.003 E(BOND)=3444.704 E(ANGL)=3282.649 | | E(DIHE)=2524.762 E(IMPR)=342.739 E(VDW )=411.498 E(ELEC)=-25493.872 | | E(HARM)=0.000 E(CDIH)=28.118 E(NCS )=0.000 E(NOE )=54.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4012.110 E(kin)=11412.320 temperature=499.821 | | Etotal =-15424.430 grad(E)=34.987 E(BOND)=3509.559 E(ANGL)=3243.587 | | E(DIHE)=2524.198 E(IMPR)=335.634 E(VDW )=379.333 E(ELEC)=-25502.917 | | E(HARM)=0.000 E(CDIH)=24.720 E(NCS )=0.000 E(NOE )=61.457 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.764 E(kin)=43.936 temperature=1.924 | | Etotal =48.794 grad(E)=0.171 E(BOND)=57.868 E(ANGL)=35.580 | | E(DIHE)=6.118 E(IMPR)=10.736 E(VDW )=31.896 E(ELEC)=52.349 | | E(HARM)=0.000 E(CDIH)=5.957 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 1750 steps ----------------------------- | E(kin)+E(total)=-3334.025 E(kin)=11427.497 temperature=500.485 | | Etotal =-14761.522 grad(E)=35.241 E(BOND)=3566.385 E(ANGL)=3276.425 | | E(DIHE)=2598.520 E(IMPR)=354.986 E(VDW )=556.955 E(ELEC)=-25209.094 | | E(HARM)=0.000 E(CDIH)=24.985 E(NCS )=0.000 E(NOE )=69.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=889.691 E(kin)=65.021 temperature=2.848 | | Etotal =880.407 grad(E)=0.681 E(BOND)=124.607 E(ANGL)=65.919 | | E(DIHE)=88.472 E(IMPR)=24.281 E(VDW )=170.912 E(ELEC)=587.853 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=10.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 963975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-3818.890 E(kin)=11412.479 temperature=499.828 | | Etotal =-15231.369 grad(E)=35.170 E(BOND)=3542.797 E(ANGL)=3271.015 | | E(DIHE)=2585.428 E(IMPR)=323.344 E(VDW )=351.504 E(ELEC)=-25405.776 | | E(HARM)=0.000 E(CDIH)=21.434 E(NCS )=0.000 E(NOE )=78.884 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3925.398 E(kin)=11396.171 temperature=499.114 | | Etotal =-15321.569 grad(E)=35.085 E(BOND)=3528.700 E(ANGL)=3220.654 | | E(DIHE)=2559.288 E(IMPR)=340.420 E(VDW )=406.106 E(ELEC)=-25460.569 | | E(HARM)=0.000 E(CDIH)=27.151 E(NCS )=0.000 E(NOE )=56.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.693 E(kin)=48.546 temperature=2.126 | | Etotal =70.611 grad(E)=0.124 E(BOND)=35.567 E(ANGL)=32.002 | | E(DIHE)=21.764 E(IMPR)=6.918 E(VDW )=43.124 E(ELEC)=64.943 | | E(HARM)=0.000 E(CDIH)=6.667 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-3350.452 E(kin)=11426.627 temperature=500.447 | | Etotal =-14777.079 grad(E)=35.236 E(BOND)=3565.338 E(ANGL)=3274.875 | | E(DIHE)=2597.430 E(IMPR)=354.581 E(VDW )=552.765 E(ELEC)=-25216.080 | | E(HARM)=0.000 E(CDIH)=25.045 E(NCS )=0.000 E(NOE )=68.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=882.648 E(kin)=64.825 temperature=2.839 | | Etotal =873.038 grad(E)=0.673 E(BOND)=123.163 E(ANGL)=65.857 | | E(DIHE)=87.548 E(IMPR)=24.089 E(VDW )=170.487 E(ELEC)=581.203 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=10.316 | | 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 962228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-3949.611 E(kin)=11290.226 temperature=494.473 | | Etotal =-15239.837 grad(E)=34.999 E(BOND)=3487.251 E(ANGL)=3295.089 | | E(DIHE)=2545.624 E(IMPR)=339.505 E(VDW )=265.678 E(ELEC)=-25275.716 | | E(HARM)=0.000 E(CDIH)=38.941 E(NCS )=0.000 E(NOE )=63.792 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3922.986 E(kin)=11429.046 temperature=500.553 | | Etotal =-15352.031 grad(E)=35.022 E(BOND)=3511.024 E(ANGL)=3271.622 | | E(DIHE)=2549.755 E(IMPR)=338.288 E(VDW )=320.808 E(ELEC)=-25428.471 | | E(HARM)=0.000 E(CDIH)=23.473 E(NCS )=0.000 E(NOE )=61.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.378 E(kin)=53.751 temperature=2.354 | | Etotal =75.671 grad(E)=0.173 E(BOND)=35.878 E(ANGL)=49.756 | | E(DIHE)=23.053 E(IMPR)=10.348 E(VDW )=23.348 E(ELEC)=91.523 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3365.926 E(kin)=11426.692 temperature=500.450 | | Etotal =-14792.618 grad(E)=35.231 E(BOND)=3563.870 E(ANGL)=3274.788 | | E(DIHE)=2596.142 E(IMPR)=354.141 E(VDW )=546.495 E(ELEC)=-25221.820 | | E(HARM)=0.000 E(CDIH)=25.003 E(NCS )=0.000 E(NOE )=68.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=875.651 E(kin)=64.552 temperature=2.827 | | Etotal =866.281 grad(E)=0.665 E(BOND)=121.949 E(ANGL)=65.476 | | E(DIHE)=86.785 E(IMPR)=23.968 E(VDW )=172.365 E(ELEC)=574.526 | | E(HARM)=0.000 E(CDIH)=5.994 E(NCS )=0.000 E(NOE )=10.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-3966.578 E(kin)=11352.781 temperature=497.213 | | Etotal =-15319.359 grad(E)=35.136 E(BOND)=3530.230 E(ANGL)=3266.041 | | E(DIHE)=2499.822 E(IMPR)=348.941 E(VDW )=345.243 E(ELEC)=-25373.617 | | E(HARM)=0.000 E(CDIH)=17.324 E(NCS )=0.000 E(NOE )=46.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3914.537 E(kin)=11421.807 temperature=500.236 | | Etotal =-15336.343 grad(E)=35.045 E(BOND)=3512.261 E(ANGL)=3266.443 | | E(DIHE)=2515.061 E(IMPR)=330.984 E(VDW )=213.875 E(ELEC)=-25266.884 | | E(HARM)=0.000 E(CDIH)=26.213 E(NCS )=0.000 E(NOE )=65.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.414 E(kin)=45.073 temperature=1.974 | | Etotal =59.015 grad(E)=0.110 E(BOND)=32.701 E(ANGL)=41.099 | | E(DIHE)=19.996 E(IMPR)=10.752 E(VDW )=78.997 E(ELEC)=85.851 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=8.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3380.363 E(kin)=11426.563 temperature=500.445 | | Etotal =-14806.927 grad(E)=35.226 E(BOND)=3562.512 E(ANGL)=3274.568 | | E(DIHE)=2594.008 E(IMPR)=353.532 E(VDW )=537.742 E(ELEC)=-25223.006 | | E(HARM)=0.000 E(CDIH)=25.035 E(NCS )=0.000 E(NOE )=68.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=868.529 E(kin)=64.120 temperature=2.808 | | Etotal =859.279 grad(E)=0.657 E(BOND)=120.733 E(ANGL)=64.965 | | E(DIHE)=86.674 E(IMPR)=24.002 E(VDW )=178.682 E(ELEC)=567.133 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=10.279 | | 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 960046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-3869.080 E(kin)=11553.221 temperature=505.992 | | Etotal =-15422.301 grad(E)=34.928 E(BOND)=3471.910 E(ANGL)=3251.742 | | E(DIHE)=2538.167 E(IMPR)=346.567 E(VDW )=326.523 E(ELEC)=-25428.893 | | E(HARM)=0.000 E(CDIH)=14.436 E(NCS )=0.000 E(NOE )=57.247 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3844.077 E(kin)=11408.615 temperature=499.659 | | Etotal =-15252.692 grad(E)=35.099 E(BOND)=3514.958 E(ANGL)=3272.051 | | E(DIHE)=2515.243 E(IMPR)=358.178 E(VDW )=344.475 E(ELEC)=-25331.667 | | E(HARM)=0.000 E(CDIH)=22.931 E(NCS )=0.000 E(NOE )=51.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.627 E(kin)=59.535 temperature=2.607 | | Etotal =54.407 grad(E)=0.160 E(BOND)=45.645 E(ANGL)=36.435 | | E(DIHE)=13.234 E(IMPR)=10.707 E(VDW )=29.161 E(ELEC)=40.856 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=5.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3392.253 E(kin)=11426.103 temperature=500.424 | | Etotal =-14818.357 grad(E)=35.222 E(BOND)=3561.293 E(ANGL)=3274.503 | | E(DIHE)=2591.988 E(IMPR)=353.651 E(VDW )=532.787 E(ELEC)=-25225.792 | | E(HARM)=0.000 E(CDIH)=24.981 E(NCS )=0.000 E(NOE )=68.232 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=860.471 E(kin)=64.069 temperature=2.806 | | Etotal =851.157 grad(E)=0.649 E(BOND)=119.636 E(ANGL)=64.393 | | E(DIHE)=86.483 E(IMPR)=23.766 E(VDW )=179.063 E(ELEC)=560.117 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=10.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-3884.264 E(kin)=11435.309 temperature=500.828 | | Etotal =-15319.572 grad(E)=34.654 E(BOND)=3441.731 E(ANGL)=3259.611 | | E(DIHE)=2558.041 E(IMPR)=342.143 E(VDW )=224.867 E(ELEC)=-25236.627 | | E(HARM)=0.000 E(CDIH)=22.867 E(NCS )=0.000 E(NOE )=67.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3924.086 E(kin)=11413.608 temperature=499.877 | | Etotal =-15337.694 grad(E)=34.980 E(BOND)=3511.804 E(ANGL)=3244.748 | | E(DIHE)=2545.083 E(IMPR)=345.384 E(VDW )=304.909 E(ELEC)=-25380.272 | | E(HARM)=0.000 E(CDIH)=27.406 E(NCS )=0.000 E(NOE )=63.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.393 E(kin)=50.396 temperature=2.207 | | Etotal =52.241 grad(E)=0.179 E(BOND)=48.708 E(ANGL)=36.069 | | E(DIHE)=5.675 E(IMPR)=10.905 E(VDW )=33.031 E(ELEC)=56.293 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=5.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3405.549 E(kin)=11425.791 temperature=500.411 | | Etotal =-14831.340 grad(E)=35.216 E(BOND)=3560.056 E(ANGL)=3273.760 | | E(DIHE)=2590.816 E(IMPR)=353.444 E(VDW )=527.090 E(ELEC)=-25229.654 | | E(HARM)=0.000 E(CDIH)=25.041 E(NCS )=0.000 E(NOE )=68.108 | | 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 2000 steps ----------------------- | E(kin)+E(total)=853.700 E(kin)=63.793 temperature=2.794 | | Etotal =844.393 grad(E)=0.643 E(BOND)=118.633 E(ANGL)=64.007 | | E(DIHE)=85.713 E(IMPR)=23.566 E(VDW )=180.430 E(ELEC)=553.668 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=10.486 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7660 SELRPN: 0 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.04471 -0.01956 -0.00862 ang. mom. [amu A/ps] :-252034.68694 46547.59360-316082.38867 kin. ener. [Kcal/mol] : 1.12403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 20532 exclusions, 7197 interactions(1-4) and 13335 GB exclusions NBONDS: found 957936 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)=-1943.698 E(kin)=11504.815 temperature=503.872 | | Etotal =-13448.513 grad(E)=34.221 E(BOND)=3377.255 E(ANGL)=3352.929 | | E(DIHE)=4263.402 E(IMPR)=479.000 E(VDW )=224.867 E(ELEC)=-25236.627 | | E(HARM)=0.000 E(CDIH)=22.867 E(NCS )=0.000 E(NOE )=67.793 | | 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 957966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2197.405 E(kin)=11494.669 temperature=503.427 | | Etotal =-13692.074 grad(E)=35.028 E(BOND)=3616.911 E(ANGL)=3253.835 | | E(DIHE)=4042.221 E(IMPR)=398.119 E(VDW )=280.948 E(ELEC)=-25384.176 | | E(HARM)=0.000 E(CDIH)=22.927 E(NCS )=0.000 E(NOE )=77.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.721 E(kin)=11450.471 temperature=501.492 | | Etotal =-13462.192 grad(E)=35.643 E(BOND)=3617.652 E(ANGL)=3360.919 | | E(DIHE)=4086.902 E(IMPR)=443.816 E(VDW )=277.769 E(ELEC)=-25340.180 | | E(HARM)=0.000 E(CDIH)=26.428 E(NCS )=0.000 E(NOE )=64.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.159 E(kin)=94.692 temperature=4.147 | | Etotal =147.163 grad(E)=0.507 E(BOND)=55.705 E(ANGL)=71.812 | | E(DIHE)=53.703 E(IMPR)=21.264 E(VDW )=49.737 E(ELEC)=57.100 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=5.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2110.748 E(kin)=11432.539 temperature=500.706 | | Etotal =-13543.287 grad(E)=35.560 E(BOND)=3613.124 E(ANGL)=3376.464 | | E(DIHE)=3960.379 E(IMPR)=411.092 E(VDW )=333.281 E(ELEC)=-25345.169 | | E(HARM)=0.000 E(CDIH)=28.632 E(NCS )=0.000 E(NOE )=78.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2160.125 E(kin)=11406.744 temperature=499.577 | | Etotal =-13566.869 grad(E)=35.502 E(BOND)=3599.228 E(ANGL)=3352.929 | | E(DIHE)=3979.679 E(IMPR)=427.191 E(VDW )=317.259 E(ELEC)=-25342.257 | | E(HARM)=0.000 E(CDIH)=22.315 E(NCS )=0.000 E(NOE )=76.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.834 E(kin)=61.881 temperature=2.710 | | Etotal =73.443 grad(E)=0.376 E(BOND)=33.320 E(ANGL)=49.151 | | E(DIHE)=18.165 E(IMPR)=8.663 E(VDW )=18.392 E(ELEC)=22.269 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=6.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2085.923 E(kin)=11428.608 temperature=500.534 | | Etotal =-13514.531 grad(E)=35.573 E(BOND)=3608.440 E(ANGL)=3356.924 | | E(DIHE)=4033.290 E(IMPR)=435.504 E(VDW )=297.514 E(ELEC)=-25341.219 | | E(HARM)=0.000 E(CDIH)=24.371 E(NCS )=0.000 E(NOE )=70.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.696 E(kin)=82.921 temperature=3.632 | | Etotal =127.533 grad(E)=0.452 E(BOND)=46.813 E(ANGL)=61.664 | | E(DIHE)=66.942 E(IMPR)=18.240 E(VDW )=42.377 E(ELEC)=43.350 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=8.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2214.963 E(kin)=11410.212 temperature=499.728 | | Etotal =-13625.175 grad(E)=35.425 E(BOND)=3593.050 E(ANGL)=3356.751 | | E(DIHE)=4005.596 E(IMPR)=391.466 E(VDW )=423.351 E(ELEC)=-25502.694 | | E(HARM)=0.000 E(CDIH)=38.879 E(NCS )=0.000 E(NOE )=68.426 | | 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)=-2219.889 E(kin)=11428.483 temperature=500.529 | | Etotal =-13648.372 grad(E)=35.429 E(BOND)=3590.235 E(ANGL)=3356.681 | | E(DIHE)=3975.019 E(IMPR)=398.292 E(VDW )=302.926 E(ELEC)=-25361.599 | | E(HARM)=0.000 E(CDIH)=24.648 E(NCS )=0.000 E(NOE )=65.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.959 E(kin)=58.741 temperature=2.573 | | Etotal =59.206 grad(E)=0.194 E(BOND)=33.980 E(ANGL)=49.319 | | E(DIHE)=13.529 E(IMPR)=10.519 E(VDW )=49.984 E(ELEC)=44.026 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=4.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2130.578 E(kin)=11428.566 temperature=500.532 | | Etotal =-13559.144 grad(E)=35.525 E(BOND)=3602.372 E(ANGL)=3356.843 | | E(DIHE)=4013.866 E(IMPR)=423.100 E(VDW )=299.318 E(ELEC)=-25348.012 | | E(HARM)=0.000 E(CDIH)=24.463 E(NCS )=0.000 E(NOE )=68.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.685 E(kin)=75.724 temperature=3.316 | | Etotal =126.461 grad(E)=0.392 E(BOND)=43.812 E(ANGL)=57.842 | | E(DIHE)=61.669 E(IMPR)=23.799 E(VDW )=45.128 E(ELEC)=44.623 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=7.975 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2266.515 E(kin)=11376.563 temperature=498.255 | | Etotal =-13643.079 grad(E)=35.503 E(BOND)=3576.366 E(ANGL)=3318.786 | | E(DIHE)=3987.503 E(IMPR)=409.812 E(VDW )=434.722 E(ELEC)=-25482.703 | | E(HARM)=0.000 E(CDIH)=40.921 E(NCS )=0.000 E(NOE )=71.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2240.003 E(kin)=11422.019 temperature=500.246 | | Etotal =-13662.022 grad(E)=35.462 E(BOND)=3597.725 E(ANGL)=3357.086 | | E(DIHE)=3964.891 E(IMPR)=404.553 E(VDW )=422.401 E(ELEC)=-25506.070 | | E(HARM)=0.000 E(CDIH)=26.929 E(NCS )=0.000 E(NOE )=70.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.245 E(kin)=47.444 temperature=2.078 | | Etotal =51.613 grad(E)=0.221 E(BOND)=40.878 E(ANGL)=47.660 | | E(DIHE)=20.451 E(IMPR)=5.565 E(VDW )=17.876 E(ELEC)=43.441 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=13.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2157.935 E(kin)=11426.929 temperature=500.461 | | Etotal =-13584.864 grad(E)=35.509 E(BOND)=3601.210 E(ANGL)=3356.904 | | E(DIHE)=4001.623 E(IMPR)=418.463 E(VDW )=330.089 E(ELEC)=-25387.527 | | E(HARM)=0.000 E(CDIH)=25.080 E(NCS )=0.000 E(NOE )=69.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.899 E(kin)=69.795 temperature=3.057 | | Etotal =121.015 grad(E)=0.358 E(BOND)=43.144 E(ANGL)=55.472 | | E(DIHE)=58.366 E(IMPR)=22.294 E(VDW )=66.692 E(ELEC)=81.544 | | E(HARM)=0.000 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.661 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.05940 0.03624 -0.04240 ang. mom. [amu A/ps] : 22041.20300 225069.67271-112852.03335 kin. ener. [Kcal/mol] : 3.03888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-2718.947 E(kin)=10734.718 temperature=470.144 | | Etotal =-13453.666 grad(E)=34.997 E(BOND)=3506.163 E(ANGL)=3414.477 | | E(DIHE)=3987.503 E(IMPR)=573.736 E(VDW )=434.722 E(ELEC)=-25482.703 | | E(HARM)=0.000 E(CDIH)=40.921 E(NCS )=0.000 E(NOE )=71.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3268.069 E(kin)=10934.546 temperature=478.896 | | Etotal =-14202.615 grad(E)=34.381 E(BOND)=3438.167 E(ANGL)=3120.142 | | E(DIHE)=3972.758 E(IMPR)=467.980 E(VDW )=364.213 E(ELEC)=-25660.220 | | E(HARM)=0.000 E(CDIH)=27.103 E(NCS )=0.000 E(NOE )=67.242 | | 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)=-3016.998 E(kin)=10916.728 temperature=478.116 | | Etotal =-13933.726 grad(E)=34.703 E(BOND)=3495.794 E(ANGL)=3232.222 | | E(DIHE)=3966.788 E(IMPR)=489.120 E(VDW )=410.000 E(ELEC)=-25620.507 | | E(HARM)=0.000 E(CDIH)=28.676 E(NCS )=0.000 E(NOE )=64.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.626 E(kin)=60.256 temperature=2.639 | | Etotal =186.643 grad(E)=0.243 E(BOND)=46.992 E(ANGL)=85.502 | | E(DIHE)=12.250 E(IMPR)=36.731 E(VDW )=27.876 E(ELEC)=51.368 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=5.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3504.142 E(kin)=10916.472 temperature=478.104 | | Etotal =-14420.615 grad(E)=34.118 E(BOND)=3385.462 E(ANGL)=3125.747 | | E(DIHE)=3943.447 E(IMPR)=475.492 E(VDW )=369.527 E(ELEC)=-25813.824 | | E(HARM)=0.000 E(CDIH)=21.947 E(NCS )=0.000 E(NOE )=71.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3406.002 E(kin)=10875.093 temperature=476.292 | | Etotal =-14281.095 grad(E)=34.361 E(BOND)=3443.706 E(ANGL)=3181.309 | | E(DIHE)=3971.766 E(IMPR)=455.527 E(VDW )=311.366 E(ELEC)=-25735.172 | | E(HARM)=0.000 E(CDIH)=24.057 E(NCS )=0.000 E(NOE )=66.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.722 E(kin)=40.588 temperature=1.778 | | Etotal =54.154 grad(E)=0.128 E(BOND)=39.341 E(ANGL)=42.947 | | E(DIHE)=12.015 E(IMPR)=10.581 E(VDW )=32.725 E(ELEC)=50.598 | | E(HARM)=0.000 E(CDIH)=5.213 E(NCS )=0.000 E(NOE )=9.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3211.500 E(kin)=10895.910 temperature=477.204 | | Etotal =-14107.410 grad(E)=34.532 E(BOND)=3469.750 E(ANGL)=3206.765 | | E(DIHE)=3969.277 E(IMPR)=472.323 E(VDW )=360.683 E(ELEC)=-25677.840 | | E(HARM)=0.000 E(CDIH)=26.367 E(NCS )=0.000 E(NOE )=65.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.739 E(kin)=55.429 temperature=2.428 | | Etotal =221.474 grad(E)=0.259 E(BOND)=50.559 E(ANGL)=72.288 | | E(DIHE)=12.385 E(IMPR)=31.823 E(VDW )=57.932 E(ELEC)=76.723 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3482.417 E(kin)=10867.130 temperature=475.943 | | Etotal =-14349.547 grad(E)=34.172 E(BOND)=3409.210 E(ANGL)=3154.412 | | E(DIHE)=3971.377 E(IMPR)=502.712 E(VDW )=359.317 E(ELEC)=-25829.812 | | E(HARM)=0.000 E(CDIH)=22.355 E(NCS )=0.000 E(NOE )=60.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3514.148 E(kin)=10840.768 temperature=474.789 | | Etotal =-14354.916 grad(E)=34.279 E(BOND)=3441.681 E(ANGL)=3180.714 | | E(DIHE)=3945.957 E(IMPR)=490.113 E(VDW )=417.692 E(ELEC)=-25915.477 | | E(HARM)=0.000 E(CDIH)=22.858 E(NCS )=0.000 E(NOE )=61.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.664 E(kin)=42.618 temperature=1.867 | | Etotal =47.793 grad(E)=0.120 E(BOND)=39.802 E(ANGL)=28.624 | | E(DIHE)=10.595 E(IMPR)=10.929 E(VDW )=46.824 E(ELEC)=41.431 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3312.383 E(kin)=10877.530 temperature=476.399 | | Etotal =-14189.912 grad(E)=34.447 E(BOND)=3460.394 E(ANGL)=3198.082 | | E(DIHE)=3961.504 E(IMPR)=478.253 E(VDW )=379.686 E(ELEC)=-25757.052 | | E(HARM)=0.000 E(CDIH)=25.197 E(NCS )=0.000 E(NOE )=64.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.674 E(kin)=57.701 temperature=2.527 | | Etotal =216.968 grad(E)=0.252 E(BOND)=49.064 E(ANGL)=62.511 | | E(DIHE)=16.141 E(IMPR)=28.023 E(VDW )=60.749 E(ELEC)=130.559 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=7.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3291.123 E(kin)=10813.423 temperature=473.591 | | Etotal =-14104.547 grad(E)=34.475 E(BOND)=3510.414 E(ANGL)=3136.953 | | E(DIHE)=4011.398 E(IMPR)=468.665 E(VDW )=329.759 E(ELEC)=-25635.006 | | E(HARM)=0.000 E(CDIH)=22.679 E(NCS )=0.000 E(NOE )=50.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3383.739 E(kin)=10822.605 temperature=473.993 | | Etotal =-14206.343 grad(E)=34.425 E(BOND)=3452.429 E(ANGL)=3164.368 | | E(DIHE)=4014.112 E(IMPR)=476.191 E(VDW )=342.875 E(ELEC)=-25743.184 | | E(HARM)=0.000 E(CDIH)=23.645 E(NCS )=0.000 E(NOE )=63.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.546 E(kin)=38.974 temperature=1.707 | | Etotal =67.210 grad(E)=0.173 E(BOND)=44.753 E(ANGL)=34.644 | | E(DIHE)=22.801 E(IMPR)=17.594 E(VDW )=9.735 E(ELEC)=55.694 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=5.155 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3330.222 E(kin)=10863.798 temperature=475.797 | | Etotal =-14194.020 grad(E)=34.442 E(BOND)=3458.402 E(ANGL)=3189.653 | | E(DIHE)=3974.656 E(IMPR)=477.738 E(VDW )=370.483 E(ELEC)=-25753.585 | | E(HARM)=0.000 E(CDIH)=24.809 E(NCS )=0.000 E(NOE )=63.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.429 E(kin)=58.672 temperature=2.570 | | Etotal =191.013 grad(E)=0.235 E(BOND)=48.146 E(ANGL)=58.685 | | E(DIHE)=29.057 E(IMPR)=25.829 E(VDW )=55.187 E(ELEC)=116.601 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=6.869 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.00121 -0.02301 -0.00124 ang. mom. [amu A/ps] : 166757.68194 249927.54799 186787.47751 kin. ener. [Kcal/mol] : 0.24378 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-3612.640 E(kin)=10279.077 temperature=450.189 | | Etotal =-13891.717 grad(E)=34.053 E(BOND)=3442.405 E(ANGL)=3230.326 | | E(DIHE)=4011.398 E(IMPR)=656.132 E(VDW )=329.759 E(ELEC)=-25635.006 | | E(HARM)=0.000 E(CDIH)=22.679 E(NCS )=0.000 E(NOE )=50.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4323.343 E(kin)=10332.051 temperature=452.509 | | Etotal =-14655.394 grad(E)=33.769 E(BOND)=3428.557 E(ANGL)=2944.949 | | E(DIHE)=3969.132 E(IMPR)=525.405 E(VDW )=427.716 E(ELEC)=-26032.770 | | E(HARM)=0.000 E(CDIH)=14.236 E(NCS )=0.000 E(NOE )=67.380 | | 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)=-4000.371 E(kin)=10363.949 temperature=453.906 | | Etotal =-14364.319 grad(E)=34.034 E(BOND)=3425.818 E(ANGL)=3049.592 | | E(DIHE)=3991.449 E(IMPR)=550.619 E(VDW )=385.301 E(ELEC)=-25845.361 | | E(HARM)=0.000 E(CDIH)=20.538 E(NCS )=0.000 E(NOE )=57.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=235.763 E(kin)=59.835 temperature=2.621 | | Etotal =225.468 grad(E)=0.256 E(BOND)=53.092 E(ANGL)=73.476 | | E(DIHE)=20.457 E(IMPR)=31.818 E(VDW )=24.612 E(ELEC)=117.557 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=8.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4589.751 E(kin)=10311.151 temperature=451.593 | | Etotal =-14900.902 grad(E)=33.700 E(BOND)=3396.137 E(ANGL)=2901.879 | | E(DIHE)=3954.646 E(IMPR)=492.317 E(VDW )=439.429 E(ELEC)=-26194.385 | | E(HARM)=0.000 E(CDIH)=33.886 E(NCS )=0.000 E(NOE )=75.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4489.768 E(kin)=10307.602 temperature=451.438 | | Etotal =-14797.370 grad(E)=33.647 E(BOND)=3369.140 E(ANGL)=3009.561 | | E(DIHE)=3950.306 E(IMPR)=519.696 E(VDW )=458.664 E(ELEC)=-26195.251 | | E(HARM)=0.000 E(CDIH)=24.539 E(NCS )=0.000 E(NOE )=65.975 | | 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)=73.195 E(kin)=65.332 temperature=2.861 | | Etotal =86.639 grad(E)=0.275 E(BOND)=47.755 E(ANGL)=55.661 | | E(DIHE)=10.639 E(IMPR)=16.414 E(VDW )=30.916 E(ELEC)=80.954 | | E(HARM)=0.000 E(CDIH)=6.724 E(NCS )=0.000 E(NOE )=8.742 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4245.069 E(kin)=10335.775 temperature=452.672 | | Etotal =-14580.845 grad(E)=33.841 E(BOND)=3397.479 E(ANGL)=3029.577 | | E(DIHE)=3970.877 E(IMPR)=535.157 E(VDW )=421.983 E(ELEC)=-26020.306 | | E(HARM)=0.000 E(CDIH)=22.539 E(NCS )=0.000 E(NOE )=61.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=300.580 E(kin)=68.688 temperature=3.008 | | Etotal =275.780 grad(E)=0.329 E(BOND)=57.903 E(ANGL)=68.184 | | E(DIHE)=26.249 E(IMPR)=29.664 E(VDW )=46.112 E(ELEC)=201.971 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=9.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4637.216 E(kin)=10287.447 temperature=450.555 | | Etotal =-14924.664 grad(E)=33.475 E(BOND)=3342.491 E(ANGL)=2985.403 | | E(DIHE)=3960.537 E(IMPR)=527.634 E(VDW )=467.616 E(ELEC)=-26295.257 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=70.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4667.936 E(kin)=10279.130 temperature=450.191 | | Etotal =-14947.065 grad(E)=33.520 E(BOND)=3357.503 E(ANGL)=2955.598 | | E(DIHE)=3981.921 E(IMPR)=518.334 E(VDW )=449.545 E(ELEC)=-26295.127 | | E(HARM)=0.000 E(CDIH)=20.837 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 50 steps ----------------------- | E(kin)+E(total)=39.655 E(kin)=63.645 temperature=2.787 | | Etotal =67.734 grad(E)=0.233 E(BOND)=47.449 E(ANGL)=50.402 | | E(DIHE)=8.023 E(IMPR)=15.162 E(VDW )=37.877 E(ELEC)=64.397 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=5.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4386.025 E(kin)=10316.894 temperature=451.845 | | Etotal =-14702.918 grad(E)=33.734 E(BOND)=3384.154 E(ANGL)=3004.917 | | E(DIHE)=3974.559 E(IMPR)=529.549 E(VDW )=431.170 E(ELEC)=-26111.913 | | E(HARM)=0.000 E(CDIH)=21.972 E(NCS )=0.000 E(NOE )=62.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=317.007 E(kin)=72.171 temperature=3.161 | | Etotal =286.420 grad(E)=0.336 E(BOND)=57.799 E(ANGL)=71.849 | | E(DIHE)=22.537 E(IMPR)=26.948 E(VDW )=45.438 E(ELEC)=212.981 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=8.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4631.988 E(kin)=10297.287 temperature=450.986 | | Etotal =-14929.276 grad(E)=33.251 E(BOND)=3320.353 E(ANGL)=3013.504 | | E(DIHE)=3973.878 E(IMPR)=489.911 E(VDW )=566.969 E(ELEC)=-26376.448 | | E(HARM)=0.000 E(CDIH)=21.601 E(NCS )=0.000 E(NOE )=60.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4683.518 E(kin)=10273.598 temperature=449.949 | | Etotal =-14957.116 grad(E)=33.513 E(BOND)=3357.283 E(ANGL)=2967.932 | | E(DIHE)=3985.706 E(IMPR)=495.627 E(VDW )=509.335 E(ELEC)=-26355.776 | | E(HARM)=0.000 E(CDIH)=21.397 E(NCS )=0.000 E(NOE )=61.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.358 E(kin)=50.963 temperature=2.232 | | Etotal =62.110 grad(E)=0.190 E(BOND)=42.635 E(ANGL)=54.765 | | E(DIHE)=9.271 E(IMPR)=7.989 E(VDW )=42.285 E(ELEC)=49.220 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=6.897 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4460.398 E(kin)=10306.070 temperature=451.371 | | Etotal =-14766.468 grad(E)=33.679 E(BOND)=3377.436 E(ANGL)=2995.671 | | E(DIHE)=3977.345 E(IMPR)=521.069 E(VDW )=450.711 E(ELEC)=-26172.879 | | E(HARM)=0.000 E(CDIH)=21.828 E(NCS )=0.000 E(NOE )=62.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=303.894 E(kin)=70.052 temperature=3.068 | | Etotal =273.143 grad(E)=0.321 E(BOND)=55.636 E(ANGL)=69.843 | | E(DIHE)=20.633 E(IMPR)=27.863 E(VDW )=56.045 E(ELEC)=213.955 | | E(HARM)=0.000 E(CDIH)=5.491 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.01878 0.04271 0.04271 ang. mom. [amu A/ps] :-164253.46829-144995.90857 -64530.36290 kin. ener. [Kcal/mol] : 1.83100 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-5046.334 E(kin)=9655.659 temperature=422.885 | | Etotal =-14701.993 grad(E)=32.911 E(BOND)=3257.694 E(ANGL)=3107.481 | | E(DIHE)=3973.878 E(IMPR)=685.876 E(VDW )=566.969 E(ELEC)=-26376.448 | | E(HARM)=0.000 E(CDIH)=21.601 E(NCS )=0.000 E(NOE )=60.957 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 964982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5616.184 E(kin)=9755.645 temperature=427.264 | | Etotal =-15371.829 grad(E)=32.224 E(BOND)=3166.080 E(ANGL)=2835.930 | | E(DIHE)=3915.704 E(IMPR)=555.585 E(VDW )=550.474 E(ELEC)=-26487.831 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=77.977 | | 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)=-5398.585 E(kin)=9775.427 temperature=428.130 | | Etotal =-15174.012 grad(E)=32.608 E(BOND)=3238.201 E(ANGL)=2868.690 | | E(DIHE)=3964.261 E(IMPR)=568.256 E(VDW )=529.292 E(ELEC)=-26432.208 | | E(HARM)=0.000 E(CDIH)=18.606 E(NCS )=0.000 E(NOE )=70.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.743 E(kin)=67.464 temperature=2.955 | | Etotal =187.318 grad(E)=0.264 E(BOND)=45.321 E(ANGL)=84.134 | | E(DIHE)=22.380 E(IMPR)=43.510 E(VDW )=36.514 E(ELEC)=65.616 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=10.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5783.108 E(kin)=9736.493 temperature=426.425 | | Etotal =-15519.601 grad(E)=31.842 E(BOND)=3147.488 E(ANGL)=2760.429 | | E(DIHE)=3947.352 E(IMPR)=539.810 E(VDW )=513.670 E(ELEC)=-26529.430 | | E(HARM)=0.000 E(CDIH)=26.325 E(NCS )=0.000 E(NOE )=74.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5725.089 E(kin)=9723.226 temperature=425.844 | | Etotal =-15448.315 grad(E)=32.342 E(BOND)=3198.314 E(ANGL)=2799.668 | | E(DIHE)=3943.098 E(IMPR)=534.537 E(VDW )=539.953 E(ELEC)=-26542.589 | | E(HARM)=0.000 E(CDIH)=18.768 E(NCS )=0.000 E(NOE )=59.936 | | 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)=63.518 E(kin)=52.185 temperature=2.286 | | Etotal =74.142 grad(E)=0.263 E(BOND)=49.537 E(ANGL)=42.433 | | E(DIHE)=15.300 E(IMPR)=21.333 E(VDW )=21.860 E(ELEC)=50.982 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=7.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5561.837 E(kin)=9749.327 temperature=426.987 | | Etotal =-15311.164 grad(E)=32.475 E(BOND)=3218.257 E(ANGL)=2834.179 | | E(DIHE)=3953.679 E(IMPR)=551.397 E(VDW )=534.623 E(ELEC)=-26487.399 | | E(HARM)=0.000 E(CDIH)=18.687 E(NCS )=0.000 E(NOE )=65.413 | | 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 100 steps ----------------------- | E(kin)+E(total)=223.696 E(kin)=65.716 temperature=2.878 | | Etotal =197.745 grad(E)=0.295 E(BOND)=51.495 E(ANGL)=75.037 | | E(DIHE)=21.896 E(IMPR)=38.188 E(VDW )=30.561 E(ELEC)=80.612 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=10.629 | | 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 965132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5837.855 E(kin)=9737.685 temperature=426.477 | | Etotal =-15575.539 grad(E)=32.085 E(BOND)=3176.245 E(ANGL)=2748.908 | | E(DIHE)=3946.009 E(IMPR)=519.710 E(VDW )=537.854 E(ELEC)=-26572.295 | | E(HARM)=0.000 E(CDIH)=11.784 E(NCS )=0.000 E(NOE )=56.246 | | 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)=-5797.595 E(kin)=9711.440 temperature=425.328 | | Etotal =-15509.035 grad(E)=32.295 E(BOND)=3191.593 E(ANGL)=2803.318 | | E(DIHE)=3933.358 E(IMPR)=537.581 E(VDW )=536.397 E(ELEC)=-26597.313 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=66.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.026 E(kin)=64.805 temperature=2.838 | | Etotal =72.557 grad(E)=0.325 E(BOND)=49.834 E(ANGL)=39.565 | | E(DIHE)=11.676 E(IMPR)=11.736 E(VDW )=14.166 E(ELEC)=38.450 | | E(HARM)=0.000 E(CDIH)=4.701 E(NCS )=0.000 E(NOE )=3.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5640.423 E(kin)=9736.698 temperature=426.434 | | Etotal =-15377.121 grad(E)=32.415 E(BOND)=3209.369 E(ANGL)=2823.892 | | E(DIHE)=3946.906 E(IMPR)=546.792 E(VDW )=535.214 E(ELEC)=-26524.037 | | E(HARM)=0.000 E(CDIH)=18.825 E(NCS )=0.000 E(NOE )=65.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.600 E(kin)=67.808 temperature=2.970 | | Etotal =191.113 grad(E)=0.317 E(BOND)=52.475 E(ANGL)=66.986 | | E(DIHE)=21.374 E(IMPR)=32.566 E(VDW )=26.273 E(ELEC)=86.659 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=9.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5829.779 E(kin)=9649.327 temperature=422.608 | | Etotal =-15479.106 grad(E)=32.452 E(BOND)=3263.052 E(ANGL)=2795.906 | | E(DIHE)=3987.578 E(IMPR)=534.230 E(VDW )=527.666 E(ELEC)=-26684.229 | | E(HARM)=0.000 E(CDIH)=23.266 E(NCS )=0.000 E(NOE )=73.426 | | 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)=-5811.943 E(kin)=9702.274 temperature=424.927 | | Etotal =-15514.217 grad(E)=32.254 E(BOND)=3194.664 E(ANGL)=2814.384 | | E(DIHE)=3974.608 E(IMPR)=529.921 E(VDW )=556.492 E(ELEC)=-26665.349 | | E(HARM)=0.000 E(CDIH)=22.251 E(NCS )=0.000 E(NOE )=58.811 | | 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)=30.645 E(kin)=50.880 temperature=2.228 | | Etotal =56.215 grad(E)=0.181 E(BOND)=55.934 E(ANGL)=43.135 | | E(DIHE)=22.022 E(IMPR)=14.414 E(VDW )=43.930 E(ELEC)=37.055 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=7.042 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5683.303 E(kin)=9728.092 temperature=426.057 | | Etotal =-15411.395 grad(E)=32.375 E(BOND)=3205.693 E(ANGL)=2821.515 | | E(DIHE)=3953.831 E(IMPR)=542.574 E(VDW )=540.534 E(ELEC)=-26559.365 | | E(HARM)=0.000 E(CDIH)=19.682 E(NCS )=0.000 E(NOE )=64.141 | | 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)=200.725 E(kin)=65.710 temperature=2.878 | | Etotal =178.066 grad(E)=0.298 E(BOND)=53.739 E(ANGL)=62.028 | | E(DIHE)=24.653 E(IMPR)=30.012 E(VDW )=32.940 E(ELEC)=98.589 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=9.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.00095 0.00825 -0.00583 ang. mom. [amu A/ps] : 147259.95614 131117.27528 122428.07644 kin. ener. [Kcal/mol] : 0.04716 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-6098.490 E(kin)=9141.016 temperature=400.345 | | Etotal =-15239.506 grad(E)=32.213 E(BOND)=3203.891 E(ANGL)=2880.975 | | E(DIHE)=3987.578 E(IMPR)=747.922 E(VDW )=527.666 E(ELEC)=-26684.229 | | E(HARM)=0.000 E(CDIH)=23.266 E(NCS )=0.000 E(NOE )=73.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6904.540 E(kin)=9175.721 temperature=401.865 | | Etotal =-16080.261 grad(E)=31.434 E(BOND)=3051.570 E(ANGL)=2679.988 | | E(DIHE)=3962.685 E(IMPR)=528.644 E(VDW )=420.652 E(ELEC)=-26805.465 | | E(HARM)=0.000 E(CDIH)=21.172 E(NCS )=0.000 E(NOE )=60.492 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6599.626 E(kin)=9232.622 temperature=404.357 | | Etotal =-15832.248 grad(E)=31.525 E(BOND)=3083.534 E(ANGL)=2710.485 | | E(DIHE)=3965.921 E(IMPR)=587.577 E(VDW )=438.622 E(ELEC)=-26699.066 | | E(HARM)=0.000 E(CDIH)=20.195 E(NCS )=0.000 E(NOE )=60.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=241.411 E(kin)=71.098 temperature=3.114 | | Etotal =203.904 grad(E)=0.271 E(BOND)=49.256 E(ANGL)=47.746 | | E(DIHE)=16.035 E(IMPR)=47.292 E(VDW )=40.570 E(ELEC)=70.283 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=9.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 966389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7044.535 E(kin)=9085.140 temperature=397.898 | | Etotal =-16129.675 grad(E)=31.545 E(BOND)=3028.864 E(ANGL)=2715.566 | | E(DIHE)=3930.605 E(IMPR)=535.891 E(VDW )=622.469 E(ELEC)=-27046.957 | | E(HARM)=0.000 E(CDIH)=24.640 E(NCS )=0.000 E(NOE )=59.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6959.687 E(kin)=9149.321 temperature=400.709 | | Etotal =-16109.008 grad(E)=31.259 E(BOND)=3042.028 E(ANGL)=2663.969 | | E(DIHE)=3950.669 E(IMPR)=556.957 E(VDW )=561.606 E(ELEC)=-26969.270 | | E(HARM)=0.000 E(CDIH)=20.511 E(NCS )=0.000 E(NOE )=64.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.847 E(kin)=52.328 temperature=2.292 | | Etotal =76.577 grad(E)=0.243 E(BOND)=46.290 E(ANGL)=38.304 | | E(DIHE)=9.648 E(IMPR)=13.229 E(VDW )=50.937 E(ELEC)=80.274 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=6.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6779.656 E(kin)=9190.971 temperature=402.533 | | Etotal =-15970.628 grad(E)=31.392 E(BOND)=3062.781 E(ANGL)=2687.227 | | E(DIHE)=3958.295 E(IMPR)=572.267 E(VDW )=500.114 E(ELEC)=-26834.168 | | E(HARM)=0.000 E(CDIH)=20.353 E(NCS )=0.000 E(NOE )=62.503 | | 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 100 steps ----------------------- | E(kin)+E(total)=250.788 E(kin)=75.042 temperature=3.287 | | Etotal =207.049 grad(E)=0.290 E(BOND)=52.107 E(ANGL)=49.137 | | E(DIHE)=15.273 E(IMPR)=37.950 E(VDW )=76.821 E(ELEC)=154.740 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=8.371 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 968006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7140.278 E(kin)=9072.976 temperature=397.365 | | Etotal =-16213.255 grad(E)=31.271 E(BOND)=3048.833 E(ANGL)=2641.119 | | E(DIHE)=3937.505 E(IMPR)=531.925 E(VDW )=519.569 E(ELEC)=-27004.992 | | E(HARM)=0.000 E(CDIH)=28.798 E(NCS )=0.000 E(NOE )=83.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7091.694 E(kin)=9143.931 temperature=400.473 | | Etotal =-16235.625 grad(E)=31.111 E(BOND)=3036.641 E(ANGL)=2629.325 | | E(DIHE)=3928.703 E(IMPR)=536.622 E(VDW )=577.989 E(ELEC)=-27028.300 | | E(HARM)=0.000 E(CDIH)=21.625 E(NCS )=0.000 E(NOE )=61.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.065 E(kin)=56.753 temperature=2.486 | | Etotal =62.726 grad(E)=0.304 E(BOND)=36.240 E(ANGL)=37.272 | | E(DIHE)=6.549 E(IMPR)=17.080 E(VDW )=33.484 E(ELEC)=22.034 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=10.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6883.669 E(kin)=9175.291 temperature=401.847 | | Etotal =-16058.960 grad(E)=31.298 E(BOND)=3054.068 E(ANGL)=2667.926 | | E(DIHE)=3948.431 E(IMPR)=560.386 E(VDW )=526.072 E(ELEC)=-26898.879 | | E(HARM)=0.000 E(CDIH)=20.777 E(NCS )=0.000 E(NOE )=62.259 | | 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 150 steps ----------------------- | E(kin)+E(total)=252.722 E(kin)=72.935 temperature=3.194 | | Etotal =213.299 grad(E)=0.323 E(BOND)=48.987 E(ANGL)=53.082 | | E(DIHE)=19.089 E(IMPR)=36.602 E(VDW )=75.205 E(ELEC)=156.524 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=8.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7095.637 E(kin)=9117.052 temperature=399.296 | | Etotal =-16212.689 grad(E)=31.207 E(BOND)=3005.947 E(ANGL)=2635.040 | | E(DIHE)=3964.201 E(IMPR)=540.458 E(VDW )=648.973 E(ELEC)=-27123.405 | | E(HARM)=0.000 E(CDIH)=37.188 E(NCS )=0.000 E(NOE )=78.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7092.705 E(kin)=9128.372 temperature=399.792 | | Etotal =-16221.077 grad(E)=31.137 E(BOND)=3040.719 E(ANGL)=2645.991 | | E(DIHE)=3959.493 E(IMPR)=515.479 E(VDW )=568.026 E(ELEC)=-27044.516 | | E(HARM)=0.000 E(CDIH)=23.738 E(NCS )=0.000 E(NOE )=69.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.125 E(kin)=43.903 temperature=1.923 | | Etotal =45.207 grad(E)=0.156 E(BOND)=38.483 E(ANGL)=32.068 | | E(DIHE)=16.057 E(IMPR)=15.997 E(VDW )=35.268 E(ELEC)=58.415 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=7.816 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6935.928 E(kin)=9163.561 temperature=401.333 | | Etotal =-16099.489 grad(E)=31.258 E(BOND)=3050.731 E(ANGL)=2662.443 | | E(DIHE)=3951.197 E(IMPR)=549.159 E(VDW )=536.561 E(ELEC)=-26935.288 | | E(HARM)=0.000 E(CDIH)=21.517 E(NCS )=0.000 E(NOE )=64.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.202 E(kin)=69.888 temperature=3.061 | | Etotal =198.900 grad(E)=0.299 E(BOND)=46.941 E(ANGL)=49.604 | | E(DIHE)=18.992 E(IMPR)=38.038 E(VDW )=69.877 E(ELEC)=152.331 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=9.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.02534 0.02133 0.01119 ang. mom. [amu A/ps] : -3649.08004 140905.60556 -10709.51942 kin. ener. [Kcal/mol] : 0.55951 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-7464.705 E(kin)=8504.991 temperature=372.490 | | Etotal =-15969.696 grad(E)=31.074 E(BOND)=2952.822 E(ANGL)=2714.974 | | E(DIHE)=3964.201 E(IMPR)=756.642 E(VDW )=648.973 E(ELEC)=-27123.405 | | E(HARM)=0.000 E(CDIH)=37.188 E(NCS )=0.000 E(NOE )=78.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8161.025 E(kin)=8600.790 temperature=376.685 | | Etotal =-16761.815 grad(E)=30.279 E(BOND)=2933.934 E(ANGL)=2481.745 | | E(DIHE)=3931.462 E(IMPR)=493.767 E(VDW )=699.746 E(ELEC)=-27416.499 | | E(HARM)=0.000 E(CDIH)=19.308 E(NCS )=0.000 E(NOE )=94.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7851.263 E(kin)=8649.611 temperature=378.824 | | Etotal =-16500.875 grad(E)=30.533 E(BOND)=2949.833 E(ANGL)=2563.449 | | E(DIHE)=3968.753 E(IMPR)=554.324 E(VDW )=614.719 E(ELEC)=-27256.160 | | E(HARM)=0.000 E(CDIH)=24.008 E(NCS )=0.000 E(NOE )=80.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.854 E(kin)=54.576 temperature=2.390 | | Etotal =217.796 grad(E)=0.249 E(BOND)=48.957 E(ANGL)=51.824 | | E(DIHE)=23.874 E(IMPR)=53.141 E(VDW )=33.253 E(ELEC)=87.767 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=9.231 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 973641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8349.327 E(kin)=8529.798 temperature=373.576 | | Etotal =-16879.125 grad(E)=30.181 E(BOND)=2891.032 E(ANGL)=2520.084 | | E(DIHE)=3943.743 E(IMPR)=555.439 E(VDW )=752.942 E(ELEC)=-27621.942 | | E(HARM)=0.000 E(CDIH)=20.020 E(NCS )=0.000 E(NOE )=59.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8280.646 E(kin)=8583.775 temperature=375.940 | | Etotal =-16864.421 grad(E)=30.137 E(BOND)=2916.021 E(ANGL)=2485.175 | | E(DIHE)=3944.144 E(IMPR)=545.142 E(VDW )=754.646 E(ELEC)=-27592.140 | | E(HARM)=0.000 E(CDIH)=19.249 E(NCS )=0.000 E(NOE )=63.342 | | 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 50 steps ----------------------- | E(kin)+E(total)=68.883 E(kin)=45.317 temperature=1.985 | | Etotal =73.491 grad(E)=0.199 E(BOND)=42.441 E(ANGL)=25.411 | | E(DIHE)=9.603 E(IMPR)=23.556 E(VDW )=33.814 E(ELEC)=63.630 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=10.888 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8065.955 E(kin)=8616.693 temperature=377.382 | | Etotal =-16682.648 grad(E)=30.335 E(BOND)=2932.927 E(ANGL)=2524.312 | | E(DIHE)=3956.449 E(IMPR)=549.733 E(VDW )=684.682 E(ELEC)=-27424.150 | | E(HARM)=0.000 E(CDIH)=21.629 E(NCS )=0.000 E(NOE )=71.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=274.487 E(kin)=59.998 temperature=2.628 | | Etotal =243.843 grad(E)=0.300 E(BOND)=48.835 E(ANGL)=56.546 | | E(DIHE)=21.966 E(IMPR)=41.358 E(VDW )=77.585 E(ELEC)=184.653 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=13.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8377.359 E(kin)=8594.049 temperature=376.390 | | Etotal =-16971.408 grad(E)=30.242 E(BOND)=2929.078 E(ANGL)=2546.221 | | E(DIHE)=3940.348 E(IMPR)=531.403 E(VDW )=767.427 E(ELEC)=-27768.082 | | E(HARM)=0.000 E(CDIH)=23.328 E(NCS )=0.000 E(NOE )=58.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8382.835 E(kin)=8568.524 temperature=375.272 | | Etotal =-16951.359 grad(E)=30.046 E(BOND)=2893.458 E(ANGL)=2489.334 | | E(DIHE)=3948.190 E(IMPR)=531.382 E(VDW )=791.872 E(ELEC)=-27696.403 | | E(HARM)=0.000 E(CDIH)=20.355 E(NCS )=0.000 E(NOE )=70.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.698 E(kin)=39.641 temperature=1.736 | | Etotal =38.410 grad(E)=0.174 E(BOND)=37.961 E(ANGL)=33.052 | | E(DIHE)=6.570 E(IMPR)=8.184 E(VDW )=27.515 E(ELEC)=41.069 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=6.820 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8171.581 E(kin)=8600.637 temperature=376.679 | | Etotal =-16772.218 grad(E)=30.239 E(BOND)=2919.771 E(ANGL)=2512.653 | | E(DIHE)=3953.696 E(IMPR)=543.616 E(VDW )=720.412 E(ELEC)=-27514.901 | | E(HARM)=0.000 E(CDIH)=21.204 E(NCS )=0.000 E(NOE )=71.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=269.490 E(kin)=58.645 temperature=2.568 | | Etotal =237.017 grad(E)=0.298 E(BOND)=49.157 E(ANGL)=52.608 | | E(DIHE)=18.741 E(IMPR)=35.178 E(VDW )=82.575 E(ELEC)=199.411 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=11.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8449.233 E(kin)=8536.070 temperature=373.851 | | Etotal =-16985.303 grad(E)=29.775 E(BOND)=2917.858 E(ANGL)=2500.863 | | E(DIHE)=3994.941 E(IMPR)=558.830 E(VDW )=804.067 E(ELEC)=-27839.751 | | E(HARM)=0.000 E(CDIH)=18.283 E(NCS )=0.000 E(NOE )=59.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8468.852 E(kin)=8568.215 temperature=375.259 | | Etotal =-17037.067 grad(E)=29.976 E(BOND)=2887.040 E(ANGL)=2488.123 | | E(DIHE)=3963.533 E(IMPR)=547.788 E(VDW )=780.866 E(ELEC)=-27784.644 | | E(HARM)=0.000 E(CDIH)=21.987 E(NCS )=0.000 E(NOE )=58.240 | | 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)=30.296 E(kin)=51.660 temperature=2.263 | | Etotal =50.881 grad(E)=0.210 E(BOND)=39.182 E(ANGL)=35.536 | | E(DIHE)=13.689 E(IMPR)=14.179 E(VDW )=21.892 E(ELEC)=44.277 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=7.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8245.899 E(kin)=8592.531 temperature=376.324 | | Etotal =-16838.430 grad(E)=30.173 E(BOND)=2911.588 E(ANGL)=2506.520 | | E(DIHE)=3956.155 E(IMPR)=544.659 E(VDW )=735.526 E(ELEC)=-27582.337 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=68.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.960 E(kin)=58.683 temperature=2.570 | | Etotal =236.500 grad(E)=0.301 E(BOND)=48.959 E(ANGL)=50.043 | | E(DIHE)=18.122 E(IMPR)=31.331 E(VDW )=76.935 E(ELEC)=209.658 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=12.004 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.00746 0.01200 -0.00215 ang. mom. [amu A/ps] :-231060.80171 178358.04287-267623.57215 kin. ener. [Kcal/mol] : 0.09344 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-8861.737 E(kin)=7871.833 temperature=344.760 | | Etotal =-16733.570 grad(E)=29.691 E(BOND)=2864.421 E(ANGL)=2582.501 | | E(DIHE)=3994.941 E(IMPR)=782.362 E(VDW )=804.067 E(ELEC)=-27839.751 | | E(HARM)=0.000 E(CDIH)=18.283 E(NCS )=0.000 E(NOE )=59.606 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9546.838 E(kin)=7954.997 temperature=348.402 | | Etotal =-17501.835 grad(E)=29.001 E(BOND)=2832.730 E(ANGL)=2369.653 | | E(DIHE)=3950.477 E(IMPR)=521.309 E(VDW )=781.223 E(ELEC)=-28034.936 | | E(HARM)=0.000 E(CDIH)=22.709 E(NCS )=0.000 E(NOE )=55.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9288.560 E(kin)=8076.748 temperature=353.734 | | Etotal =-17365.308 grad(E)=29.198 E(BOND)=2775.716 E(ANGL)=2400.256 | | E(DIHE)=3971.233 E(IMPR)=571.169 E(VDW )=730.953 E(ELEC)=-27899.124 | | E(HARM)=0.000 E(CDIH)=20.957 E(NCS )=0.000 E(NOE )=63.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.618 E(kin)=79.902 temperature=3.499 | | Etotal =199.027 grad(E)=0.274 E(BOND)=55.933 E(ANGL)=51.538 | | E(DIHE)=16.077 E(IMPR)=69.212 E(VDW )=33.284 E(ELEC)=53.778 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=5.741 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9606.959 E(kin)=7964.238 temperature=348.806 | | Etotal =-17571.197 grad(E)=28.968 E(BOND)=2825.334 E(ANGL)=2400.844 | | E(DIHE)=3942.203 E(IMPR)=526.552 E(VDW )=890.643 E(ELEC)=-28236.985 | | E(HARM)=0.000 E(CDIH)=23.677 E(NCS )=0.000 E(NOE )=56.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9571.010 E(kin)=7998.801 temperature=350.320 | | Etotal =-17569.812 grad(E)=28.935 E(BOND)=2741.659 E(ANGL)=2365.643 | | E(DIHE)=3946.736 E(IMPR)=550.138 E(VDW )=807.017 E(ELEC)=-28063.845 | | E(HARM)=0.000 E(CDIH)=19.586 E(NCS )=0.000 E(NOE )=63.254 | | 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)=46.082 E(kin)=47.424 temperature=2.077 | | Etotal =62.091 grad(E)=0.132 E(BOND)=53.483 E(ANGL)=37.343 | | E(DIHE)=7.363 E(IMPR)=16.453 E(VDW )=46.424 E(ELEC)=75.731 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=4.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9429.785 E(kin)=8037.775 temperature=352.027 | | Etotal =-17467.560 grad(E)=29.066 E(BOND)=2758.688 E(ANGL)=2382.949 | | E(DIHE)=3958.985 E(IMPR)=560.654 E(VDW )=768.985 E(ELEC)=-27981.484 | | E(HARM)=0.000 E(CDIH)=20.272 E(NCS )=0.000 E(NOE )=63.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.700 E(kin)=76.391 temperature=3.346 | | Etotal =179.412 grad(E)=0.252 E(BOND)=57.310 E(ANGL)=48.217 | | E(DIHE)=17.503 E(IMPR)=51.391 E(VDW )=55.479 E(ELEC)=105.342 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=5.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9734.741 E(kin)=8059.085 temperature=352.960 | | Etotal =-17793.826 grad(E)=28.568 E(BOND)=2740.022 E(ANGL)=2263.648 | | E(DIHE)=3934.524 E(IMPR)=523.330 E(VDW )=898.163 E(ELEC)=-28261.553 | | E(HARM)=0.000 E(CDIH)=25.639 E(NCS )=0.000 E(NOE )=82.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9681.348 E(kin)=8009.551 temperature=350.791 | | Etotal =-17690.899 grad(E)=28.823 E(BOND)=2743.784 E(ANGL)=2339.056 | | E(DIHE)=3946.454 E(IMPR)=521.703 E(VDW )=891.573 E(ELEC)=-28218.230 | | E(HARM)=0.000 E(CDIH)=18.264 E(NCS )=0.000 E(NOE )=66.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.578 E(kin)=45.318 temperature=1.985 | | Etotal =72.730 grad(E)=0.135 E(BOND)=42.477 E(ANGL)=36.800 | | E(DIHE)=5.775 E(IMPR)=21.555 E(VDW )=18.333 E(ELEC)=52.507 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=7.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9513.640 E(kin)=8028.367 temperature=351.615 | | Etotal =-17542.006 grad(E)=28.985 E(BOND)=2753.720 E(ANGL)=2368.318 | | E(DIHE)=3954.808 E(IMPR)=547.670 E(VDW )=809.848 E(ELEC)=-28060.400 | | E(HARM)=0.000 E(CDIH)=19.602 E(NCS )=0.000 E(NOE )=64.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.577 E(kin)=68.935 temperature=3.019 | | Etotal =185.221 grad(E)=0.248 E(BOND)=53.296 E(ANGL)=49.289 | | E(DIHE)=15.819 E(IMPR)=47.463 E(VDW )=74.185 E(ELEC)=144.125 | | E(HARM)=0.000 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=6.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9736.983 E(kin)=8020.090 temperature=351.253 | | Etotal =-17757.072 grad(E)=28.778 E(BOND)=2739.209 E(ANGL)=2328.018 | | E(DIHE)=3960.458 E(IMPR)=551.966 E(VDW )=834.903 E(ELEC)=-28249.669 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=61.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9770.374 E(kin)=7991.450 temperature=349.998 | | Etotal =-17761.824 grad(E)=28.767 E(BOND)=2731.568 E(ANGL)=2317.909 | | E(DIHE)=3949.056 E(IMPR)=522.591 E(VDW )=842.689 E(ELEC)=-28219.842 | | E(HARM)=0.000 E(CDIH)=21.361 E(NCS )=0.000 E(NOE )=72.844 | | 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)=30.135 E(kin)=43.097 temperature=1.888 | | Etotal =49.856 grad(E)=0.171 E(BOND)=47.431 E(ANGL)=29.369 | | E(DIHE)=7.306 E(IMPR)=26.854 E(VDW )=32.255 E(ELEC)=45.149 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=8.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9577.823 E(kin)=8019.137 temperature=351.211 | | Etotal =-17596.961 grad(E)=28.931 E(BOND)=2748.182 E(ANGL)=2355.716 | | E(DIHE)=3953.370 E(IMPR)=541.400 E(VDW )=818.058 E(ELEC)=-28100.260 | | E(HARM)=0.000 E(CDIH)=20.042 E(NCS )=0.000 E(NOE )=66.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=219.295 E(kin)=65.451 temperature=2.867 | | Etotal =188.180 grad(E)=0.250 E(BOND)=52.771 E(ANGL)=50.142 | | E(DIHE)=14.396 E(IMPR)=44.584 E(VDW )=67.749 E(ELEC)=144.414 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=7.926 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.01763 -0.00012 0.00014 ang. mom. [amu A/ps] :-758717.23687 76511.09977-362873.98313 kin. ener. [Kcal/mol] : 0.14227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-10006.404 E(kin)=7503.494 temperature=328.627 | | Etotal =-17509.898 grad(E)=28.802 E(BOND)=2688.368 E(ANGL)=2405.248 | | E(DIHE)=3960.458 E(IMPR)=772.752 E(VDW )=834.903 E(ELEC)=-28249.669 | | E(HARM)=0.000 E(CDIH)=16.654 E(NCS )=0.000 E(NOE )=61.389 | | 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 982006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10750.257 E(kin)=7463.039 temperature=326.856 | | Etotal =-18213.295 grad(E)=28.092 E(BOND)=2628.392 E(ANGL)=2246.608 | | E(DIHE)=3945.710 E(IMPR)=508.209 E(VDW )=913.917 E(ELEC)=-28549.620 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=76.382 | | 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)=-10482.610 E(kin)=7511.161 temperature=328.963 | | Etotal =-17993.771 grad(E)=28.393 E(BOND)=2668.680 E(ANGL)=2237.668 | | E(DIHE)=3964.182 E(IMPR)=556.943 E(VDW )=871.157 E(ELEC)=-28383.006 | | E(HARM)=0.000 E(CDIH)=20.585 E(NCS )=0.000 E(NOE )=70.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.119 E(kin)=60.066 temperature=2.631 | | Etotal =204.090 grad(E)=0.288 E(BOND)=42.143 E(ANGL)=49.026 | | E(DIHE)=7.181 E(IMPR)=59.094 E(VDW )=28.410 E(ELEC)=106.912 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11006.240 E(kin)=7465.344 temperature=326.957 | | Etotal =-18471.584 grad(E)=27.973 E(BOND)=2633.814 E(ANGL)=2169.148 | | E(DIHE)=3949.331 E(IMPR)=532.638 E(VDW )=1004.119 E(ELEC)=-28832.616 | | E(HARM)=0.000 E(CDIH)=21.316 E(NCS )=0.000 E(NOE )=50.666 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10887.513 E(kin)=7453.030 temperature=326.417 | | Etotal =-18340.543 grad(E)=27.995 E(BOND)=2631.332 E(ANGL)=2185.808 | | E(DIHE)=3963.272 E(IMPR)=518.439 E(VDW )=935.121 E(ELEC)=-28656.590 | | E(HARM)=0.000 E(CDIH)=19.067 E(NCS )=0.000 E(NOE )=63.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.864 E(kin)=34.923 temperature=1.529 | | Etotal =75.850 grad(E)=0.187 E(BOND)=37.632 E(ANGL)=39.856 | | E(DIHE)=11.679 E(IMPR)=19.752 E(VDW )=64.848 E(ELEC)=108.858 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=5.282 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10685.061 E(kin)=7482.096 temperature=327.690 | | Etotal =-18167.157 grad(E)=28.194 E(BOND)=2650.006 E(ANGL)=2211.738 | | E(DIHE)=3963.727 E(IMPR)=537.691 E(VDW )=903.139 E(ELEC)=-28519.798 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=66.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=269.700 E(kin)=57.084 temperature=2.500 | | Etotal =231.874 grad(E)=0.314 E(BOND)=44.100 E(ANGL)=51.656 | | E(DIHE)=9.705 E(IMPR)=48.081 E(VDW )=59.406 E(ELEC)=174.219 | | E(HARM)=0.000 E(CDIH)=3.876 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11061.074 E(kin)=7429.891 temperature=325.404 | | Etotal =-18490.965 grad(E)=28.064 E(BOND)=2612.522 E(ANGL)=2212.877 | | E(DIHE)=3947.180 E(IMPR)=503.014 E(VDW )=929.379 E(ELEC)=-28765.777 | | E(HARM)=0.000 E(CDIH)=19.676 E(NCS )=0.000 E(NOE )=50.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11029.381 E(kin)=7427.248 temperature=325.288 | | Etotal =-18456.629 grad(E)=27.845 E(BOND)=2610.082 E(ANGL)=2175.676 | | E(DIHE)=3947.534 E(IMPR)=507.415 E(VDW )=996.574 E(ELEC)=-28773.276 | | E(HARM)=0.000 E(CDIH)=20.267 E(NCS )=0.000 E(NOE )=59.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.383 E(kin)=38.520 temperature=1.687 | | Etotal =43.294 grad(E)=0.202 E(BOND)=33.697 E(ANGL)=28.040 | | E(DIHE)=9.539 E(IMPR)=19.920 E(VDW )=44.368 E(ELEC)=51.482 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10799.835 E(kin)=7463.813 temperature=326.890 | | Etotal =-18263.648 grad(E)=28.078 E(BOND)=2636.698 E(ANGL)=2199.717 | | E(DIHE)=3958.329 E(IMPR)=527.599 E(VDW )=934.284 E(ELEC)=-28604.291 | | E(HARM)=0.000 E(CDIH)=19.973 E(NCS )=0.000 E(NOE )=64.043 | | 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 150 steps ----------------------- | E(kin)+E(total)=273.771 E(kin)=57.754 temperature=2.529 | | Etotal =234.711 grad(E)=0.326 E(BOND)=45.047 E(ANGL)=48.270 | | E(DIHE)=12.304 E(IMPR)=43.326 E(VDW )=70.349 E(ELEC)=188.139 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=7.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11198.095 E(kin)=7355.072 temperature=322.127 | | Etotal =-18553.167 grad(E)=27.880 E(BOND)=2576.220 E(ANGL)=2174.661 | | E(DIHE)=3934.493 E(IMPR)=507.576 E(VDW )=988.474 E(ELEC)=-28810.883 | | E(HARM)=0.000 E(CDIH)=20.693 E(NCS )=0.000 E(NOE )=55.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11165.283 E(kin)=7435.392 temperature=325.645 | | Etotal =-18600.675 grad(E)=27.700 E(BOND)=2581.170 E(ANGL)=2175.892 | | E(DIHE)=3935.341 E(IMPR)=503.965 E(VDW )=960.762 E(ELEC)=-28848.434 | | E(HARM)=0.000 E(CDIH)=21.048 E(NCS )=0.000 E(NOE )=69.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.269 E(kin)=33.009 temperature=1.446 | | Etotal =39.967 grad(E)=0.188 E(BOND)=28.890 E(ANGL)=27.523 | | E(DIHE)=8.663 E(IMPR)=12.289 E(VDW )=12.711 E(ELEC)=46.837 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=10.728 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10891.197 E(kin)=7456.708 temperature=326.578 | | Etotal =-18347.905 grad(E)=27.983 E(BOND)=2622.816 E(ANGL)=2193.761 | | E(DIHE)=3952.582 E(IMPR)=521.690 E(VDW )=940.904 E(ELEC)=-28665.327 | | E(HARM)=0.000 E(CDIH)=20.242 E(NCS )=0.000 E(NOE )=65.428 | | 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 200 steps ----------------------- | E(kin)+E(total)=285.761 E(kin)=54.088 temperature=2.369 | | Etotal =251.026 grad(E)=0.339 E(BOND)=48.049 E(ANGL)=45.203 | | E(DIHE)=15.212 E(IMPR)=39.375 E(VDW )=62.318 E(ELEC)=195.632 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=8.884 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.00196 -0.02911 -0.01587 ang. mom. [amu A/ps] : 30844.55983-126269.05162 -5744.03339 kin. ener. [Kcal/mol] : 0.50482 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-11594.755 E(kin)=6736.800 temperature=295.049 | | Etotal =-18331.556 grad(E)=28.012 E(BOND)=2528.841 E(ANGL)=2245.737 | | E(DIHE)=3934.493 E(IMPR)=705.491 E(VDW )=988.474 E(ELEC)=-28810.883 | | E(HARM)=0.000 E(CDIH)=20.693 E(NCS )=0.000 E(NOE )=55.598 | | 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 992313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12185.044 E(kin)=6881.276 temperature=301.376 | | Etotal =-19066.320 grad(E)=27.228 E(BOND)=2472.607 E(ANGL)=2043.938 | | E(DIHE)=3968.713 E(IMPR)=470.518 E(VDW )=917.143 E(ELEC)=-29014.773 | | E(HARM)=0.000 E(CDIH)=15.200 E(NCS )=0.000 E(NOE )=60.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11909.078 E(kin)=6925.236 temperature=303.302 | | Etotal =-18834.314 grad(E)=27.307 E(BOND)=2514.740 E(ANGL)=2089.498 | | E(DIHE)=3950.373 E(IMPR)=524.618 E(VDW )=912.920 E(ELEC)=-28908.758 | | E(HARM)=0.000 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=61.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.365 E(kin)=36.860 temperature=1.614 | | Etotal =185.217 grad(E)=0.246 E(BOND)=33.173 E(ANGL)=60.028 | | E(DIHE)=11.821 E(IMPR)=43.698 E(VDW )=41.268 E(ELEC)=89.389 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=4.940 | | 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 992895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12345.459 E(kin)=6923.158 temperature=303.211 | | Etotal =-19268.617 grad(E)=26.761 E(BOND)=2448.040 E(ANGL)=2010.561 | | E(DIHE)=3941.748 E(IMPR)=474.164 E(VDW )=1076.925 E(ELEC)=-29299.645 | | E(HARM)=0.000 E(CDIH)=20.454 E(NCS )=0.000 E(NOE )=59.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12313.953 E(kin)=6869.623 temperature=300.866 | | Etotal =-19183.576 grad(E)=26.916 E(BOND)=2470.746 E(ANGL)=2036.371 | | E(DIHE)=3948.999 E(IMPR)=486.482 E(VDW )=946.997 E(ELEC)=-29149.471 | | E(HARM)=0.000 E(CDIH)=21.033 E(NCS )=0.000 E(NOE )=55.266 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.190 E(kin)=39.846 temperature=1.745 | | Etotal =54.758 grad(E)=0.229 E(BOND)=31.718 E(ANGL)=26.458 | | E(DIHE)=7.699 E(IMPR)=21.559 E(VDW )=61.272 E(ELEC)=87.520 | | E(HARM)=0.000 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12111.516 E(kin)=6897.429 temperature=302.084 | | Etotal =-19008.945 grad(E)=27.112 E(BOND)=2492.743 E(ANGL)=2062.934 | | E(DIHE)=3949.686 E(IMPR)=505.550 E(VDW )=929.959 E(ELEC)=-29029.115 | | E(HARM)=0.000 E(CDIH)=20.919 E(NCS )=0.000 E(NOE )=58.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=247.273 E(kin)=47.396 temperature=2.076 | | Etotal =221.693 grad(E)=0.308 E(BOND)=39.206 E(ANGL)=53.454 | | E(DIHE)=9.999 E(IMPR)=39.379 E(VDW )=54.945 E(ELEC)=149.368 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=5.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12519.817 E(kin)=6828.557 temperature=299.068 | | Etotal =-19348.374 grad(E)=26.734 E(BOND)=2456.525 E(ANGL)=2023.087 | | E(DIHE)=3942.508 E(IMPR)=454.513 E(VDW )=1063.402 E(ELEC)=-29368.601 | | E(HARM)=0.000 E(CDIH)=19.078 E(NCS )=0.000 E(NOE )=61.114 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12427.529 E(kin)=6868.958 temperature=300.837 | | Etotal =-19296.487 grad(E)=26.830 E(BOND)=2475.825 E(ANGL)=2043.578 | | E(DIHE)=3960.466 E(IMPR)=454.579 E(VDW )=1039.575 E(ELEC)=-29351.264 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=61.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.699 E(kin)=37.706 temperature=1.651 | | Etotal =63.840 grad(E)=0.182 E(BOND)=32.792 E(ANGL)=37.137 | | E(DIHE)=11.076 E(IMPR)=11.533 E(VDW )=15.774 E(ELEC)=29.609 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12216.853 E(kin)=6887.939 temperature=301.668 | | Etotal =-19104.792 grad(E)=27.018 E(BOND)=2487.104 E(ANGL)=2056.482 | | E(DIHE)=3953.279 E(IMPR)=488.560 E(VDW )=966.497 E(ELEC)=-29136.498 | | E(HARM)=0.000 E(CDIH)=20.206 E(NCS )=0.000 E(NOE )=59.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.610 E(kin)=46.386 temperature=2.032 | | Etotal =229.123 grad(E)=0.303 E(BOND)=38.037 E(ANGL)=49.476 | | E(DIHE)=11.549 E(IMPR)=40.688 E(VDW )=69.034 E(ELEC)=195.520 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=5.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12650.063 E(kin)=6860.413 temperature=300.463 | | Etotal =-19510.477 grad(E)=26.435 E(BOND)=2424.288 E(ANGL)=2028.050 | | E(DIHE)=3950.562 E(IMPR)=464.179 E(VDW )=1087.448 E(ELEC)=-29533.547 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=49.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12580.260 E(kin)=6866.153 temperature=300.714 | | Etotal =-19446.414 grad(E)=26.666 E(BOND)=2457.258 E(ANGL)=2022.872 | | E(DIHE)=3941.496 E(IMPR)=460.118 E(VDW )=1047.231 E(ELEC)=-29451.055 | | E(HARM)=0.000 E(CDIH)=18.880 E(NCS )=0.000 E(NOE )=56.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.822 E(kin)=34.039 temperature=1.491 | | Etotal =64.840 grad(E)=0.133 E(BOND)=26.005 E(ANGL)=24.698 | | E(DIHE)=7.680 E(IMPR)=13.342 E(VDW )=37.892 E(ELEC)=47.709 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=6.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12307.705 E(kin)=6882.493 temperature=301.430 | | Etotal =-19190.198 grad(E)=26.930 E(BOND)=2479.642 E(ANGL)=2048.080 | | E(DIHE)=3950.334 E(IMPR)=481.449 E(VDW )=986.681 E(ELEC)=-29215.137 | | E(HARM)=0.000 E(CDIH)=19.875 E(NCS )=0.000 E(NOE )=58.879 | | 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 200 steps ----------------------- | E(kin)+E(total)=271.029 E(kin)=44.636 temperature=1.955 | | Etotal =249.612 grad(E)=0.311 E(BOND)=37.699 E(ANGL)=46.906 | | E(DIHE)=11.866 E(IMPR)=37.918 E(VDW )=71.801 E(ELEC)=218.615 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=5.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.01284 -0.00620 -0.01340 ang. mom. [amu A/ps] : 254170.78672 138905.51346-119967.64835 kin. ener. [Kcal/mol] : 0.17520 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-12967.049 E(kin)=6373.506 temperature=279.138 | | Etotal =-19340.555 grad(E)=26.738 E(BOND)=2381.963 E(ANGL)=2097.434 | | E(DIHE)=3950.562 E(IMPR)=607.042 E(VDW )=1087.448 E(ELEC)=-29533.547 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=49.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001607 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13693.658 E(kin)=6295.452 temperature=275.719 | | Etotal =-19989.110 grad(E)=25.990 E(BOND)=2347.387 E(ANGL)=1879.947 | | E(DIHE)=3957.066 E(IMPR)=472.961 E(VDW )=1064.555 E(ELEC)=-29797.483 | | E(HARM)=0.000 E(CDIH)=15.286 E(NCS )=0.000 E(NOE )=71.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13421.695 E(kin)=6366.722 temperature=278.841 | | Etotal =-19788.417 grad(E)=26.300 E(BOND)=2394.030 E(ANGL)=1941.685 | | E(DIHE)=3954.336 E(IMPR)=466.285 E(VDW )=1014.065 E(ELEC)=-29641.685 | | E(HARM)=0.000 E(CDIH)=18.754 E(NCS )=0.000 E(NOE )=64.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.552 E(kin)=56.595 temperature=2.479 | | Etotal =184.631 grad(E)=0.260 E(BOND)=35.959 E(ANGL)=51.128 | | E(DIHE)=7.342 E(IMPR)=29.980 E(VDW )=23.924 E(ELEC)=80.488 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=5.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13865.669 E(kin)=6319.079 temperature=276.754 | | Etotal =-20184.747 grad(E)=25.725 E(BOND)=2342.302 E(ANGL)=1913.417 | | E(DIHE)=3938.677 E(IMPR)=453.494 E(VDW )=1153.604 E(ELEC)=-30063.120 | | E(HARM)=0.000 E(CDIH)=16.052 E(NCS )=0.000 E(NOE )=60.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13767.126 E(kin)=6301.126 temperature=275.968 | | Etotal =-20068.252 grad(E)=25.938 E(BOND)=2365.780 E(ANGL)=1892.563 | | E(DIHE)=3953.033 E(IMPR)=447.311 E(VDW )=1124.161 E(ELEC)=-29933.325 | | E(HARM)=0.000 E(CDIH)=18.230 E(NCS )=0.000 E(NOE )=63.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.488 E(kin)=28.803 temperature=1.261 | | Etotal =61.282 grad(E)=0.134 E(BOND)=23.542 E(ANGL)=30.582 | | E(DIHE)=7.814 E(IMPR)=14.845 E(VDW )=32.856 E(ELEC)=80.799 | | E(HARM)=0.000 E(CDIH)=3.244 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13594.410 E(kin)=6333.924 temperature=277.404 | | Etotal =-19928.334 grad(E)=26.119 E(BOND)=2379.905 E(ANGL)=1917.124 | | E(DIHE)=3953.685 E(IMPR)=456.798 E(VDW )=1069.113 E(ELEC)=-29787.505 | | E(HARM)=0.000 E(CDIH)=18.492 E(NCS )=0.000 E(NOE )=64.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.218 E(kin)=55.606 temperature=2.435 | | Etotal =196.211 grad(E)=0.274 E(BOND)=33.514 E(ANGL)=48.764 | | E(DIHE)=7.609 E(IMPR)=25.487 E(VDW )=62.098 E(ELEC)=166.634 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=4.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13995.109 E(kin)=6259.217 temperature=274.132 | | Etotal =-20254.326 grad(E)=25.513 E(BOND)=2345.804 E(ANGL)=1874.912 | | E(DIHE)=3946.774 E(IMPR)=433.119 E(VDW )=1166.941 E(ELEC)=-30100.855 | | E(HARM)=0.000 E(CDIH)=20.252 E(NCS )=0.000 E(NOE )=58.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13969.242 E(kin)=6292.249 temperature=275.579 | | Etotal =-20261.490 grad(E)=25.756 E(BOND)=2354.233 E(ANGL)=1861.591 | | E(DIHE)=3955.111 E(IMPR)=438.786 E(VDW )=1179.325 E(ELEC)=-30127.172 | | E(HARM)=0.000 E(CDIH)=19.732 E(NCS )=0.000 E(NOE )=56.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.586 E(kin)=37.125 temperature=1.626 | | Etotal =54.521 grad(E)=0.194 E(BOND)=26.459 E(ANGL)=23.423 | | E(DIHE)=6.909 E(IMPR)=18.542 E(VDW )=12.464 E(ELEC)=30.831 | | E(HARM)=0.000 E(CDIH)=3.481 E(NCS )=0.000 E(NOE )=5.380 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13719.354 E(kin)=6320.032 temperature=276.796 | | Etotal =-20039.386 grad(E)=25.998 E(BOND)=2371.348 E(ANGL)=1898.613 | | E(DIHE)=3954.160 E(IMPR)=450.794 E(VDW )=1105.850 E(ELEC)=-29900.727 | | E(HARM)=0.000 E(CDIH)=18.905 E(NCS )=0.000 E(NOE )=61.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=262.801 E(kin)=53.914 temperature=2.361 | | Etotal =226.543 grad(E)=0.304 E(BOND)=33.595 E(ANGL)=49.533 | | E(DIHE)=7.414 E(IMPR)=24.895 E(VDW )=72.951 E(ELEC)=210.871 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=5.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14031.189 E(kin)=6277.664 temperature=274.940 | | Etotal =-20308.853 grad(E)=25.499 E(BOND)=2364.500 E(ANGL)=1904.866 | | E(DIHE)=3927.145 E(IMPR)=460.977 E(VDW )=1167.914 E(ELEC)=-30206.149 | | E(HARM)=0.000 E(CDIH)=19.143 E(NCS )=0.000 E(NOE )=52.751 | | 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)=-14000.022 E(kin)=6284.384 temperature=275.235 | | Etotal =-20284.406 grad(E)=25.683 E(BOND)=2347.552 E(ANGL)=1880.690 | | E(DIHE)=3934.141 E(IMPR)=436.125 E(VDW )=1171.865 E(ELEC)=-30133.539 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=61.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.673 E(kin)=29.639 temperature=1.298 | | Etotal =38.608 grad(E)=0.135 E(BOND)=25.830 E(ANGL)=29.932 | | E(DIHE)=10.968 E(IMPR)=13.401 E(VDW )=32.234 E(ELEC)=31.166 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=7.016 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13789.521 E(kin)=6311.120 temperature=276.406 | | Etotal =-20100.641 grad(E)=25.919 E(BOND)=2365.399 E(ANGL)=1894.132 | | E(DIHE)=3949.156 E(IMPR)=447.127 E(VDW )=1122.354 E(ELEC)=-29958.930 | | E(HARM)=0.000 E(CDIH)=18.563 E(NCS )=0.000 E(NOE )=61.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.353 E(kin)=51.361 temperature=2.249 | | Etotal =223.876 grad(E)=0.304 E(BOND)=33.458 E(ANGL)=46.090 | | E(DIHE)=12.101 E(IMPR)=23.453 E(VDW )=71.192 E(ELEC)=209.178 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.01510 -0.00302 -0.01836 ang. mom. [amu A/ps] : 12515.03710-105932.87734-220890.32689 kin. ener. [Kcal/mol] : 0.26286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-14395.009 E(kin)=5739.893 temperature=251.388 | | Etotal =-20134.902 grad(E)=25.930 E(BOND)=2324.278 E(ANGL)=1971.917 | | E(DIHE)=3927.145 E(IMPR)=608.099 E(VDW )=1167.914 E(ELEC)=-30206.149 | | E(HARM)=0.000 E(CDIH)=19.143 E(NCS )=0.000 E(NOE )=52.751 | | 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 1009371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15102.111 E(kin)=5694.081 temperature=249.381 | | Etotal =-20796.192 grad(E)=24.985 E(BOND)=2281.783 E(ANGL)=1785.687 | | E(DIHE)=3957.049 E(IMPR)=410.454 E(VDW )=1197.796 E(ELEC)=-30505.013 | | E(HARM)=0.000 E(CDIH)=13.154 E(NCS )=0.000 E(NOE )=62.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14833.403 E(kin)=5793.734 temperature=253.746 | | Etotal =-20627.136 grad(E)=25.245 E(BOND)=2277.158 E(ANGL)=1803.225 | | E(DIHE)=3944.544 E(IMPR)=436.417 E(VDW )=1143.543 E(ELEC)=-30314.150 | | E(HARM)=0.000 E(CDIH)=18.690 E(NCS )=0.000 E(NOE )=63.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.634 E(kin)=53.280 temperature=2.333 | | Etotal =184.407 grad(E)=0.299 E(BOND)=40.684 E(ANGL)=64.434 | | E(DIHE)=13.862 E(IMPR)=31.709 E(VDW )=35.070 E(ELEC)=93.037 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=3.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1009784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15317.806 E(kin)=5765.681 temperature=252.517 | | Etotal =-21083.487 grad(E)=24.482 E(BOND)=2231.798 E(ANGL)=1687.736 | | E(DIHE)=3942.928 E(IMPR)=415.145 E(VDW )=1248.983 E(ELEC)=-30692.576 | | E(HARM)=0.000 E(CDIH)=17.683 E(NCS )=0.000 E(NOE )=64.817 | | 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)=-15217.190 E(kin)=5735.603 temperature=251.200 | | Etotal =-20952.793 grad(E)=24.865 E(BOND)=2236.943 E(ANGL)=1710.838 | | E(DIHE)=3951.544 E(IMPR)=422.854 E(VDW )=1239.332 E(ELEC)=-30594.388 | | E(HARM)=0.000 E(CDIH)=20.011 E(NCS )=0.000 E(NOE )=60.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.144 E(kin)=33.073 temperature=1.448 | | Etotal =83.433 grad(E)=0.212 E(BOND)=33.813 E(ANGL)=32.362 | | E(DIHE)=10.444 E(IMPR)=14.827 E(VDW )=14.824 E(ELEC)=58.042 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=2.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15025.296 E(kin)=5764.668 temperature=252.473 | | Etotal =-20789.964 grad(E)=25.055 E(BOND)=2257.050 E(ANGL)=1757.032 | | E(DIHE)=3948.044 E(IMPR)=429.635 E(VDW )=1191.438 E(ELEC)=-30454.269 | | E(HARM)=0.000 E(CDIH)=19.351 E(NCS )=0.000 E(NOE )=61.755 | | 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 100 steps ----------------------- | E(kin)+E(total)=252.854 E(kin)=53.020 temperature=2.322 | | Etotal =216.787 grad(E)=0.321 E(BOND)=42.468 E(ANGL)=68.799 | | E(DIHE)=12.762 E(IMPR)=25.664 E(VDW )=54.943 E(ELEC)=160.143 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15388.778 E(kin)=5731.157 temperature=251.005 | | Etotal =-21119.934 grad(E)=24.496 E(BOND)=2156.747 E(ANGL)=1716.233 | | E(DIHE)=3932.884 E(IMPR)=414.560 E(VDW )=1265.080 E(ELEC)=-30689.208 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=70.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15333.159 E(kin)=5716.287 temperature=250.354 | | Etotal =-21049.446 grad(E)=24.726 E(BOND)=2234.264 E(ANGL)=1727.501 | | E(DIHE)=3941.200 E(IMPR)=411.941 E(VDW )=1269.095 E(ELEC)=-30716.873 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=66.738 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.535 E(kin)=34.403 temperature=1.507 | | Etotal =49.872 grad(E)=0.142 E(BOND)=32.302 E(ANGL)=27.301 | | E(DIHE)=8.047 E(IMPR)=9.144 E(VDW )=16.117 E(ELEC)=44.368 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15127.917 E(kin)=5748.541 temperature=251.767 | | Etotal =-20876.458 grad(E)=24.945 E(BOND)=2249.455 E(ANGL)=1747.188 | | E(DIHE)=3945.763 E(IMPR)=423.737 E(VDW )=1217.323 E(ELEC)=-30541.804 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=63.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=253.146 E(kin)=52.809 temperature=2.313 | | Etotal =217.077 grad(E)=0.316 E(BOND)=40.811 E(ANGL)=59.982 | | E(DIHE)=11.856 E(IMPR)=23.163 E(VDW )=58.645 E(ELEC)=181.873 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=4.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1014060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15390.888 E(kin)=5741.507 temperature=251.458 | | Etotal =-21132.394 grad(E)=24.664 E(BOND)=2173.512 E(ANGL)=1710.472 | | E(DIHE)=3942.330 E(IMPR)=419.760 E(VDW )=1285.312 E(ELEC)=-30743.507 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=64.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15370.138 E(kin)=5709.295 temperature=250.048 | | Etotal =-21079.433 grad(E)=24.680 E(BOND)=2222.601 E(ANGL)=1718.508 | | E(DIHE)=3937.163 E(IMPR)=409.232 E(VDW )=1258.747 E(ELEC)=-30706.857 | | E(HARM)=0.000 E(CDIH)=17.207 E(NCS )=0.000 E(NOE )=63.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.956 E(kin)=27.367 temperature=1.199 | | Etotal =32.713 grad(E)=0.149 E(BOND)=19.852 E(ANGL)=24.092 | | E(DIHE)=6.345 E(IMPR)=13.079 E(VDW )=19.416 E(ELEC)=56.641 | | E(HARM)=0.000 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=3.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15188.472 E(kin)=5738.730 temperature=251.337 | | Etotal =-20927.202 grad(E)=24.879 E(BOND)=2242.741 E(ANGL)=1740.018 | | E(DIHE)=3943.613 E(IMPR)=420.111 E(VDW )=1227.679 E(ELEC)=-30583.067 | | E(HARM)=0.000 E(CDIH)=18.149 E(NCS )=0.000 E(NOE )=63.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.214 E(kin)=50.671 temperature=2.219 | | Etotal =208.168 grad(E)=0.306 E(BOND)=38.508 E(ANGL)=54.751 | | E(DIHE)=11.374 E(IMPR)=22.014 E(VDW )=54.730 E(ELEC)=175.267 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=4.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.02368 -0.01404 0.01120 ang. mom. [amu A/ps] :-149383.90707 125216.35063 76517.71358 kin. ener. [Kcal/mol] : 0.40414 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-15786.402 E(kin)=5185.300 temperature=227.098 | | Etotal =-20971.702 grad(E)=25.389 E(BOND)=2137.222 E(ANGL)=1774.378 | | E(DIHE)=3942.330 E(IMPR)=552.837 E(VDW )=1285.312 E(ELEC)=-30743.507 | | E(HARM)=0.000 E(CDIH)=15.629 E(NCS )=0.000 E(NOE )=64.096 | | 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 1016073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16423.671 E(kin)=5180.914 temperature=226.906 | | Etotal =-21604.585 grad(E)=24.212 E(BOND)=2081.132 E(ANGL)=1581.238 | | E(DIHE)=3937.191 E(IMPR)=398.662 E(VDW )=1248.412 E(ELEC)=-30932.591 | | E(HARM)=0.000 E(CDIH)=18.025 E(NCS )=0.000 E(NOE )=63.347 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16210.498 E(kin)=5214.513 temperature=228.378 | | Etotal =-21425.011 grad(E)=24.394 E(BOND)=2134.173 E(ANGL)=1622.481 | | E(DIHE)=3946.980 E(IMPR)=411.064 E(VDW )=1203.068 E(ELEC)=-30824.849 | | E(HARM)=0.000 E(CDIH)=19.411 E(NCS )=0.000 E(NOE )=62.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.909 E(kin)=51.611 temperature=2.260 | | Etotal =140.190 grad(E)=0.224 E(BOND)=43.785 E(ANGL)=32.541 | | E(DIHE)=9.480 E(IMPR)=22.450 E(VDW )=40.344 E(ELEC)=56.540 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=4.425 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16622.907 E(kin)=5139.579 temperature=225.096 | | Etotal =-21762.486 grad(E)=23.952 E(BOND)=2103.087 E(ANGL)=1585.693 | | E(DIHE)=3949.468 E(IMPR)=381.658 E(VDW )=1320.230 E(ELEC)=-31183.653 | | E(HARM)=0.000 E(CDIH)=21.464 E(NCS )=0.000 E(NOE )=59.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16534.451 E(kin)=5160.480 temperature=226.011 | | Etotal =-21694.931 grad(E)=24.085 E(BOND)=2106.216 E(ANGL)=1599.468 | | E(DIHE)=3938.821 E(IMPR)=393.690 E(VDW )=1332.806 E(ELEC)=-31138.508 | | E(HARM)=0.000 E(CDIH)=15.565 E(NCS )=0.000 E(NOE )=57.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.037 E(kin)=24.015 temperature=1.052 | | Etotal =56.094 grad(E)=0.144 E(BOND)=30.686 E(ANGL)=17.263 | | E(DIHE)=6.528 E(IMPR)=14.542 E(VDW )=33.329 E(ELEC)=62.288 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16372.474 E(kin)=5187.497 temperature=227.195 | | Etotal =-21559.971 grad(E)=24.240 E(BOND)=2120.194 E(ANGL)=1610.975 | | E(DIHE)=3942.901 E(IMPR)=402.377 E(VDW )=1267.937 E(ELEC)=-30981.679 | | E(HARM)=0.000 E(CDIH)=17.488 E(NCS )=0.000 E(NOE )=59.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=211.466 E(kin)=48.478 temperature=2.123 | | Etotal =172.088 grad(E)=0.244 E(BOND)=40.308 E(ANGL)=28.476 | | E(DIHE)=9.104 E(IMPR)=20.813 E(VDW )=74.681 E(ELEC)=167.731 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=4.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16708.235 E(kin)=5138.374 temperature=225.043 | | Etotal =-21846.609 grad(E)=23.849 E(BOND)=2094.804 E(ANGL)=1563.742 | | E(DIHE)=3963.853 E(IMPR)=389.125 E(VDW )=1457.368 E(ELEC)=-31383.007 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=56.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16675.484 E(kin)=5147.964 temperature=225.463 | | Etotal =-21823.448 grad(E)=23.906 E(BOND)=2098.380 E(ANGL)=1576.039 | | E(DIHE)=3960.693 E(IMPR)=389.886 E(VDW )=1395.710 E(ELEC)=-31321.319 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=58.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.835 E(kin)=25.468 temperature=1.115 | | Etotal =40.002 grad(E)=0.148 E(BOND)=38.315 E(ANGL)=18.500 | | E(DIHE)=6.204 E(IMPR)=7.831 E(VDW )=49.282 E(ELEC)=66.412 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=5.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16473.477 E(kin)=5174.319 temperature=226.618 | | Etotal =-21647.797 grad(E)=24.129 E(BOND)=2112.923 E(ANGL)=1599.329 | | E(DIHE)=3948.831 E(IMPR)=398.213 E(VDW )=1310.528 E(ELEC)=-31094.892 | | E(HARM)=0.000 E(CDIH)=17.948 E(NCS )=0.000 E(NOE )=59.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.094 E(kin)=46.154 temperature=2.021 | | Etotal =188.952 grad(E)=0.268 E(BOND)=40.967 E(ANGL)=30.428 | | E(DIHE)=11.766 E(IMPR)=18.545 E(VDW )=90.309 E(ELEC)=214.151 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=4.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16773.911 E(kin)=5082.754 temperature=222.607 | | Etotal =-21856.666 grad(E)=23.980 E(BOND)=2130.157 E(ANGL)=1592.402 | | E(DIHE)=3941.749 E(IMPR)=377.221 E(VDW )=1377.784 E(ELEC)=-31346.923 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=55.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16770.314 E(kin)=5144.668 temperature=225.319 | | Etotal =-21914.983 grad(E)=23.778 E(BOND)=2095.859 E(ANGL)=1575.035 | | E(DIHE)=3946.819 E(IMPR)=381.132 E(VDW )=1405.770 E(ELEC)=-31390.741 | | E(HARM)=0.000 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=54.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.309 E(kin)=37.084 temperature=1.624 | | Etotal =53.019 grad(E)=0.147 E(BOND)=35.871 E(ANGL)=22.399 | | E(DIHE)=7.487 E(IMPR)=7.950 E(VDW )=38.775 E(ELEC)=35.382 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=2.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16547.687 E(kin)=5166.906 temperature=226.293 | | Etotal =-21714.593 grad(E)=24.041 E(BOND)=2108.657 E(ANGL)=1593.256 | | E(DIHE)=3948.328 E(IMPR)=393.943 E(VDW )=1334.339 E(ELEC)=-31168.855 | | E(HARM)=0.000 E(CDIH)=17.688 E(NCS )=0.000 E(NOE )=58.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=234.694 E(kin)=45.895 temperature=2.010 | | Etotal =202.151 grad(E)=0.287 E(BOND)=40.435 E(ANGL)=30.504 | | E(DIHE)=10.890 E(IMPR)=18.123 E(VDW )=90.518 E(ELEC)=226.097 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=4.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.01889 0.02104 -0.01341 ang. mom. [amu A/ps] :-127844.78643 189130.01352-285430.42283 kin. ener. [Kcal/mol] : 0.44836 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-17261.083 E(kin)=4543.698 temperature=198.998 | | Etotal =-21804.781 grad(E)=24.143 E(BOND)=2094.410 E(ANGL)=1653.059 | | E(DIHE)=3941.749 E(IMPR)=404.196 E(VDW )=1377.784 E(ELEC)=-31346.923 | | E(HARM)=0.000 E(CDIH)=15.293 E(NCS )=0.000 E(NOE )=55.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17931.972 E(kin)=4601.613 temperature=201.535 | | Etotal =-22533.586 grad(E)=22.700 E(BOND)=1957.276 E(ANGL)=1427.910 | | E(DIHE)=3950.502 E(IMPR)=388.643 E(VDW )=1415.256 E(ELEC)=-31740.235 | | E(HARM)=0.000 E(CDIH)=17.968 E(NCS )=0.000 E(NOE )=49.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17669.120 E(kin)=4648.783 temperature=203.601 | | Etotal =-22317.903 grad(E)=23.123 E(BOND)=1994.441 E(ANGL)=1479.461 | | E(DIHE)=3944.216 E(IMPR)=372.290 E(VDW )=1415.959 E(ELEC)=-31593.000 | | E(HARM)=0.000 E(CDIH)=17.351 E(NCS )=0.000 E(NOE )=51.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.924 E(kin)=43.625 temperature=1.911 | | Etotal =183.534 grad(E)=0.306 E(BOND)=35.354 E(ANGL)=48.638 | | E(DIHE)=9.406 E(IMPR)=10.931 E(VDW )=19.248 E(ELEC)=138.398 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=2.031 | | 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 1027556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18023.207 E(kin)=4552.378 temperature=199.379 | | Etotal =-22575.585 grad(E)=22.816 E(BOND)=1997.580 E(ANGL)=1440.071 | | E(DIHE)=3947.497 E(IMPR)=388.525 E(VDW )=1500.621 E(ELEC)=-31925.567 | | E(HARM)=0.000 E(CDIH)=20.624 E(NCS )=0.000 E(NOE )=55.063 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17956.592 E(kin)=4577.055 temperature=200.459 | | Etotal =-22533.647 grad(E)=22.775 E(BOND)=1977.275 E(ANGL)=1449.871 | | E(DIHE)=3946.496 E(IMPR)=367.312 E(VDW )=1494.085 E(ELEC)=-31838.677 | | E(HARM)=0.000 E(CDIH)=17.266 E(NCS )=0.000 E(NOE )=52.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.392 E(kin)=27.355 temperature=1.198 | | Etotal =41.723 grad(E)=0.191 E(BOND)=32.079 E(ANGL)=21.131 | | E(DIHE)=5.694 E(IMPR)=10.167 E(VDW )=35.901 E(ELEC)=67.550 | | E(HARM)=0.000 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=2.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17812.856 E(kin)=4612.919 temperature=202.030 | | Etotal =-22425.775 grad(E)=22.949 E(BOND)=1985.858 E(ANGL)=1464.666 | | E(DIHE)=3945.356 E(IMPR)=369.801 E(VDW )=1455.022 E(ELEC)=-31715.839 | | E(HARM)=0.000 E(CDIH)=17.309 E(NCS )=0.000 E(NOE )=52.052 | | 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 100 steps ----------------------- | E(kin)+E(total)=208.868 E(kin)=51.107 temperature=2.238 | | Etotal =171.316 grad(E)=0.309 E(BOND)=34.830 E(ANGL)=40.311 | | E(DIHE)=7.858 E(IMPR)=10.845 E(VDW )=48.535 E(ELEC)=164.158 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18056.615 E(kin)=4568.556 temperature=200.087 | | Etotal =-22625.172 grad(E)=22.817 E(BOND)=1934.246 E(ANGL)=1462.732 | | E(DIHE)=3933.275 E(IMPR)=358.420 E(VDW )=1573.001 E(ELEC)=-31959.873 | | E(HARM)=0.000 E(CDIH)=17.404 E(NCS )=0.000 E(NOE )=55.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18048.400 E(kin)=4571.493 temperature=200.216 | | Etotal =-22619.893 grad(E)=22.641 E(BOND)=1965.712 E(ANGL)=1456.834 | | E(DIHE)=3940.171 E(IMPR)=359.309 E(VDW )=1538.376 E(ELEC)=-31948.728 | | E(HARM)=0.000 E(CDIH)=15.290 E(NCS )=0.000 E(NOE )=53.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.606 E(kin)=25.466 temperature=1.115 | | Etotal =29.575 grad(E)=0.200 E(BOND)=27.294 E(ANGL)=19.918 | | E(DIHE)=8.345 E(IMPR)=9.236 E(VDW )=23.874 E(ELEC)=33.715 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=2.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17891.370 E(kin)=4599.110 temperature=201.425 | | Etotal =-22490.481 grad(E)=22.846 E(BOND)=1979.143 E(ANGL)=1462.056 | | E(DIHE)=3943.627 E(IMPR)=366.304 E(VDW )=1482.807 E(ELEC)=-31793.468 | | E(HARM)=0.000 E(CDIH)=16.636 E(NCS )=0.000 E(NOE )=52.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=203.755 E(kin)=48.361 temperature=2.118 | | Etotal =168.022 grad(E)=0.313 E(BOND)=33.871 E(ANGL)=35.060 | | E(DIHE)=8.388 E(IMPR)=11.459 E(VDW )=57.484 E(ELEC)=174.347 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=2.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18029.572 E(kin)=4561.543 temperature=199.780 | | Etotal =-22591.115 grad(E)=22.846 E(BOND)=1956.574 E(ANGL)=1483.103 | | E(DIHE)=3918.222 E(IMPR)=366.697 E(VDW )=1608.420 E(ELEC)=-31990.941 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=49.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18053.794 E(kin)=4563.097 temperature=199.848 | | Etotal =-22616.891 grad(E)=22.606 E(BOND)=1970.011 E(ANGL)=1451.213 | | E(DIHE)=3945.119 E(IMPR)=361.094 E(VDW )=1599.630 E(ELEC)=-32012.138 | | E(HARM)=0.000 E(CDIH)=17.718 E(NCS )=0.000 E(NOE )=50.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.264 E(kin)=23.459 temperature=1.027 | | Etotal =27.164 grad(E)=0.200 E(BOND)=23.071 E(ANGL)=17.858 | | E(DIHE)=10.210 E(IMPR)=11.107 E(VDW )=12.335 E(ELEC)=34.130 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=4.274 | | 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)=-17931.976 E(kin)=4590.107 temperature=201.031 | | Etotal =-22522.083 grad(E)=22.786 E(BOND)=1976.860 E(ANGL)=1459.345 | | E(DIHE)=3944.000 E(IMPR)=365.001 E(VDW )=1512.013 E(ELEC)=-31848.136 | | E(HARM)=0.000 E(CDIH)=16.906 E(NCS )=0.000 E(NOE )=51.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=190.056 E(kin)=46.205 temperature=2.024 | | Etotal =156.058 grad(E)=0.307 E(BOND)=31.767 E(ANGL)=31.995 | | E(DIHE)=8.902 E(IMPR)=11.594 E(VDW )=71.241 E(ELEC)=179.038 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=3.115 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.04248 0.03368 -0.00604 ang. mom. [amu A/ps] : 77357.96587 78069.54571 308853.16483 kin. ener. [Kcal/mol] : 1.36180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-18543.625 E(kin)=4008.598 temperature=175.563 | | Etotal =-22552.222 grad(E)=22.926 E(BOND)=1924.559 E(ANGL)=1541.717 | | E(DIHE)=3918.222 E(IMPR)=378.990 E(VDW )=1608.420 E(ELEC)=-31990.941 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=49.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19180.292 E(kin)=3994.798 temperature=174.959 | | Etotal =-23175.089 grad(E)=21.550 E(BOND)=1831.375 E(ANGL)=1328.613 | | E(DIHE)=3947.347 E(IMPR)=321.257 E(VDW )=1501.051 E(ELEC)=-32168.195 | | E(HARM)=0.000 E(CDIH)=13.321 E(NCS )=0.000 E(NOE )=50.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18965.628 E(kin)=4072.856 temperature=178.377 | | Etotal =-23038.484 grad(E)=21.672 E(BOND)=1864.850 E(ANGL)=1352.603 | | E(DIHE)=3940.746 E(IMPR)=338.681 E(VDW )=1512.287 E(ELEC)=-32115.730 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=52.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.927 E(kin)=57.530 temperature=2.520 | | Etotal =153.705 grad(E)=0.384 E(BOND)=35.180 E(ANGL)=50.063 | | E(DIHE)=8.003 E(IMPR)=9.847 E(VDW )=39.713 E(ELEC)=54.571 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=2.858 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1031718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19318.231 E(kin)=4029.461 temperature=176.477 | | Etotal =-23347.692 grad(E)=21.226 E(BOND)=1818.638 E(ANGL)=1321.965 | | E(DIHE)=3927.506 E(IMPR)=337.098 E(VDW )=1563.038 E(ELEC)=-32385.949 | | E(HARM)=0.000 E(CDIH)=13.140 E(NCS )=0.000 E(NOE )=56.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19256.727 E(kin)=4013.072 temperature=175.759 | | Etotal =-23269.799 grad(E)=21.281 E(BOND)=1833.261 E(ANGL)=1323.056 | | E(DIHE)=3940.582 E(IMPR)=320.879 E(VDW )=1551.579 E(ELEC)=-32305.859 | | E(HARM)=0.000 E(CDIH)=13.249 E(NCS )=0.000 E(NOE )=53.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.487 E(kin)=28.035 temperature=1.228 | | Etotal =46.171 grad(E)=0.223 E(BOND)=24.152 E(ANGL)=23.964 | | E(DIHE)=10.029 E(IMPR)=9.301 E(VDW )=23.738 E(ELEC)=66.396 | | E(HARM)=0.000 E(CDIH)=1.798 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19111.177 E(kin)=4042.964 temperature=177.068 | | Etotal =-23154.142 grad(E)=21.477 E(BOND)=1849.056 E(ANGL)=1337.830 | | E(DIHE)=3940.664 E(IMPR)=329.780 E(VDW )=1531.933 E(ELEC)=-32210.795 | | E(HARM)=0.000 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=52.738 | | 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 100 steps ----------------------- | E(kin)+E(total)=201.335 E(kin)=54.234 temperature=2.375 | | Etotal =162.034 grad(E)=0.370 E(BOND)=34.058 E(ANGL)=41.935 | | E(DIHE)=9.073 E(IMPR)=13.075 E(VDW )=38.161 E(ELEC)=112.830 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19390.008 E(kin)=4029.222 temperature=176.466 | | Etotal =-23419.230 grad(E)=20.938 E(BOND)=1816.705 E(ANGL)=1266.586 | | E(DIHE)=3951.088 E(IMPR)=308.125 E(VDW )=1648.884 E(ELEC)=-32471.241 | | E(HARM)=0.000 E(CDIH)=11.673 E(NCS )=0.000 E(NOE )=48.949 | | 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)=-19354.243 E(kin)=4003.764 temperature=175.351 | | Etotal =-23358.007 grad(E)=21.189 E(BOND)=1832.183 E(ANGL)=1302.083 | | E(DIHE)=3941.203 E(IMPR)=315.015 E(VDW )=1607.145 E(ELEC)=-32423.232 | | E(HARM)=0.000 E(CDIH)=15.081 E(NCS )=0.000 E(NOE )=52.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.679 E(kin)=23.581 temperature=1.033 | | Etotal =30.721 grad(E)=0.209 E(BOND)=28.653 E(ANGL)=28.687 | | E(DIHE)=7.000 E(IMPR)=8.580 E(VDW )=21.375 E(ELEC)=30.911 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.477 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19192.199 E(kin)=4029.898 temperature=176.496 | | Etotal =-23222.097 grad(E)=21.381 E(BOND)=1843.432 E(ANGL)=1325.914 | | E(DIHE)=3940.844 E(IMPR)=324.858 E(VDW )=1557.004 E(ELEC)=-32281.607 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=52.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.642 E(kin)=49.877 temperature=2.184 | | Etotal =164.480 grad(E)=0.352 E(BOND)=33.320 E(ANGL)=41.601 | | E(DIHE)=8.443 E(IMPR)=13.673 E(VDW )=48.787 E(ELEC)=137.238 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=3.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19409.815 E(kin)=3984.842 temperature=174.523 | | Etotal =-23394.658 grad(E)=20.968 E(BOND)=1801.256 E(ANGL)=1312.655 | | E(DIHE)=3922.579 E(IMPR)=328.403 E(VDW )=1653.791 E(ELEC)=-32490.159 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=60.060 | | 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)=-19409.970 E(kin)=3997.065 temperature=175.058 | | Etotal =-23407.035 grad(E)=21.123 E(BOND)=1824.810 E(ANGL)=1281.815 | | E(DIHE)=3936.069 E(IMPR)=311.750 E(VDW )=1626.544 E(ELEC)=-32456.320 | | E(HARM)=0.000 E(CDIH)=15.132 E(NCS )=0.000 E(NOE )=53.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.275 E(kin)=21.763 temperature=0.953 | | Etotal =21.689 grad(E)=0.149 E(BOND)=24.663 E(ANGL)=19.943 | | E(DIHE)=10.209 E(IMPR)=11.495 E(VDW )=25.233 E(ELEC)=38.367 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=4.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19246.642 E(kin)=4021.689 temperature=176.136 | | Etotal =-23268.331 grad(E)=21.316 E(BOND)=1838.776 E(ANGL)=1314.889 | | E(DIHE)=3939.650 E(IMPR)=321.581 E(VDW )=1574.389 E(ELEC)=-32325.286 | | E(HARM)=0.000 E(CDIH)=14.880 E(NCS )=0.000 E(NOE )=52.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.753 E(kin)=46.758 temperature=2.048 | | Etotal =163.771 grad(E)=0.333 E(BOND)=32.400 E(ANGL)=41.977 | | E(DIHE)=9.154 E(IMPR)=14.334 E(VDW )=53.395 E(ELEC)=142.187 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=3.695 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.01947 -0.02008 -0.01223 ang. mom. [amu A/ps] : -38429.09070 81847.97348 96382.95107 kin. ener. [Kcal/mol] : 0.42664 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-19897.264 E(kin)=3447.383 temperature=150.984 | | Etotal =-23344.648 grad(E)=21.138 E(BOND)=1786.413 E(ANGL)=1364.967 | | E(DIHE)=3922.579 E(IMPR)=340.944 E(VDW )=1653.791 E(ELEC)=-32490.159 | | E(HARM)=0.000 E(CDIH)=16.757 E(NCS )=0.000 E(NOE )=60.060 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1034722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20545.454 E(kin)=3445.747 temperature=150.912 | | Etotal =-23991.201 grad(E)=19.804 E(BOND)=1685.458 E(ANGL)=1180.671 | | E(DIHE)=3949.475 E(IMPR)=300.996 E(VDW )=1734.926 E(ELEC)=-32907.498 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=49.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20308.321 E(kin)=3503.645 temperature=153.448 | | Etotal =-23811.966 grad(E)=20.034 E(BOND)=1729.981 E(ANGL)=1201.852 | | E(DIHE)=3937.811 E(IMPR)=305.553 E(VDW )=1644.357 E(ELEC)=-32701.567 | | E(HARM)=0.000 E(CDIH)=14.462 E(NCS )=0.000 E(NOE )=55.584 | | 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 50 steps ----------------------- | E(kin)+E(total)=203.615 E(kin)=44.429 temperature=1.946 | | Etotal =169.630 grad(E)=0.326 E(BOND)=35.577 E(ANGL)=37.233 | | E(DIHE)=8.343 E(IMPR)=10.796 E(VDW )=52.952 E(ELEC)=136.682 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=5.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20630.428 E(kin)=3423.494 temperature=149.937 | | Etotal =-24053.922 grad(E)=19.582 E(BOND)=1684.088 E(ANGL)=1189.856 | | E(DIHE)=3939.875 E(IMPR)=295.096 E(VDW )=1770.643 E(ELEC)=-33007.162 | | E(HARM)=0.000 E(CDIH)=14.458 E(NCS )=0.000 E(NOE )=59.226 | | 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)=-20598.090 E(kin)=3434.453 temperature=150.417 | | Etotal =-24032.543 grad(E)=19.625 E(BOND)=1700.550 E(ANGL)=1170.780 | | E(DIHE)=3949.214 E(IMPR)=292.657 E(VDW )=1755.468 E(ELEC)=-32969.162 | | E(HARM)=0.000 E(CDIH)=15.119 E(NCS )=0.000 E(NOE )=52.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.216 E(kin)=23.112 temperature=1.012 | | Etotal =27.922 grad(E)=0.138 E(BOND)=23.485 E(ANGL)=17.138 | | E(DIHE)=5.130 E(IMPR)=11.367 E(VDW )=12.362 E(ELEC)=21.589 | | E(HARM)=0.000 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=2.941 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20453.206 E(kin)=3469.049 temperature=151.933 | | Etotal =-23922.255 grad(E)=19.830 E(BOND)=1715.266 E(ANGL)=1186.316 | | E(DIHE)=3943.513 E(IMPR)=299.105 E(VDW )=1699.912 E(ELEC)=-32835.364 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=54.207 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.860 E(kin)=49.507 temperature=2.168 | | Etotal =164.135 grad(E)=0.323 E(BOND)=33.544 E(ANGL)=32.884 | | E(DIHE)=8.971 E(IMPR)=12.824 E(VDW )=67.563 E(ELEC)=165.758 | | E(HARM)=0.000 E(CDIH)=2.118 E(NCS )=0.000 E(NOE )=4.398 | | 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 1036832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20666.725 E(kin)=3460.164 temperature=151.543 | | Etotal =-24126.889 grad(E)=19.230 E(BOND)=1642.152 E(ANGL)=1139.098 | | E(DIHE)=3946.340 E(IMPR)=292.628 E(VDW )=1704.871 E(ELEC)=-32915.901 | | E(HARM)=0.000 E(CDIH)=14.978 E(NCS )=0.000 E(NOE )=48.945 | | 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)=-20682.918 E(kin)=3429.652 temperature=150.207 | | Etotal =-24112.571 grad(E)=19.491 E(BOND)=1699.953 E(ANGL)=1156.640 | | E(DIHE)=3939.643 E(IMPR)=291.739 E(VDW )=1744.523 E(ELEC)=-33011.182 | | E(HARM)=0.000 E(CDIH)=14.190 E(NCS )=0.000 E(NOE )=51.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.272 E(kin)=26.689 temperature=1.169 | | Etotal =33.043 grad(E)=0.124 E(BOND)=20.950 E(ANGL)=15.984 | | E(DIHE)=7.046 E(IMPR)=8.258 E(VDW )=17.518 E(ELEC)=36.072 | | E(HARM)=0.000 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=5.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20529.777 E(kin)=3455.917 temperature=151.357 | | Etotal =-23985.693 grad(E)=19.717 E(BOND)=1710.161 E(ANGL)=1176.424 | | E(DIHE)=3942.223 E(IMPR)=296.650 E(VDW )=1714.783 E(ELEC)=-32893.970 | | E(HARM)=0.000 E(CDIH)=14.591 E(NCS )=0.000 E(NOE )=53.446 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.976 E(kin)=47.078 temperature=2.062 | | Etotal =162.398 grad(E)=0.317 E(BOND)=30.798 E(ANGL)=31.651 | | E(DIHE)=8.575 E(IMPR)=12.018 E(VDW )=59.897 E(ELEC)=160.063 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20672.654 E(kin)=3426.598 temperature=150.073 | | Etotal =-24099.252 grad(E)=19.584 E(BOND)=1670.640 E(ANGL)=1197.912 | | E(DIHE)=3914.528 E(IMPR)=301.203 E(VDW )=1807.129 E(ELEC)=-33047.543 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20666.849 E(kin)=3425.596 temperature=150.029 | | Etotal =-24092.444 grad(E)=19.509 E(BOND)=1692.747 E(ANGL)=1183.097 | | E(DIHE)=3927.431 E(IMPR)=299.355 E(VDW )=1706.142 E(ELEC)=-32963.039 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=47.270 | | 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)=4.681 E(kin)=13.665 temperature=0.598 | | Etotal =14.100 grad(E)=0.105 E(BOND)=24.466 E(ANGL)=15.767 | | E(DIHE)=11.567 E(IMPR)=11.420 E(VDW )=36.279 E(ELEC)=58.501 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=4.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20564.045 E(kin)=3448.337 temperature=151.025 | | Etotal =-24012.381 grad(E)=19.665 E(BOND)=1705.808 E(ANGL)=1178.092 | | E(DIHE)=3938.525 E(IMPR)=297.326 E(VDW )=1712.622 E(ELEC)=-32911.237 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=51.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.088 E(kin)=43.374 temperature=1.900 | | Etotal =148.210 grad(E)=0.293 E(BOND)=30.297 E(ANGL)=28.668 | | E(DIHE)=11.385 E(IMPR)=11.929 E(VDW )=55.080 E(ELEC)=144.793 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=5.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.01960 0.00451 -0.00312 ang. mom. [amu A/ps] : 16242.31380 83983.94382-182349.82774 kin. ener. [Kcal/mol] : 0.18956 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-21185.992 E(kin)=2852.927 temperature=124.948 | | Etotal =-24038.918 grad(E)=19.805 E(BOND)=1670.640 E(ANGL)=1249.216 | | E(DIHE)=3914.528 E(IMPR)=310.233 E(VDW )=1807.129 E(ELEC)=-33047.543 | | E(HARM)=0.000 E(CDIH)=13.790 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21837.724 E(kin)=2886.980 temperature=126.440 | | Etotal =-24724.703 grad(E)=18.022 E(BOND)=1537.508 E(ANGL)=1045.660 | | E(DIHE)=3922.201 E(IMPR)=279.230 E(VDW )=1771.154 E(ELEC)=-33345.711 | | E(HARM)=0.000 E(CDIH)=14.208 E(NCS )=0.000 E(NOE )=51.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21591.759 E(kin)=2933.565 temperature=128.480 | | Etotal =-24525.324 grad(E)=18.522 E(BOND)=1599.016 E(ANGL)=1089.463 | | E(DIHE)=3920.395 E(IMPR)=275.404 E(VDW )=1746.113 E(ELEC)=-33215.363 | | E(HARM)=0.000 E(CDIH)=14.071 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.566 E(kin)=42.850 temperature=1.877 | | Etotal =164.406 grad(E)=0.337 E(BOND)=27.628 E(ANGL)=39.878 | | E(DIHE)=6.012 E(IMPR)=14.614 E(VDW )=29.605 E(ELEC)=104.614 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=2.069 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1042411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21890.588 E(kin)=2845.540 temperature=124.625 | | Etotal =-24736.127 grad(E)=18.215 E(BOND)=1591.960 E(ANGL)=1045.857 | | E(DIHE)=3919.746 E(IMPR)=269.322 E(VDW )=1904.265 E(ELEC)=-33538.722 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=59.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21882.495 E(kin)=2859.848 temperature=125.252 | | Etotal =-24742.342 grad(E)=18.103 E(BOND)=1573.508 E(ANGL)=1033.559 | | E(DIHE)=3922.760 E(IMPR)=278.065 E(VDW )=1850.343 E(ELEC)=-33465.092 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=51.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.755 E(kin)=19.253 temperature=0.843 | | Etotal =22.414 grad(E)=0.149 E(BOND)=16.667 E(ANGL)=17.188 | | E(DIHE)=3.113 E(IMPR)=9.111 E(VDW )=44.206 E(ELEC)=60.844 | | E(HARM)=0.000 E(CDIH)=2.020 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21737.127 E(kin)=2896.706 temperature=126.866 | | Etotal =-24633.833 grad(E)=18.312 E(BOND)=1586.262 E(ANGL)=1061.511 | | E(DIHE)=3921.577 E(IMPR)=276.734 E(VDW )=1798.228 E(ELEC)=-33340.228 | | E(HARM)=0.000 E(CDIH)=13.333 E(NCS )=0.000 E(NOE )=48.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.049 E(kin)=49.618 temperature=2.173 | | Etotal =159.813 grad(E)=0.334 E(BOND)=26.138 E(ANGL)=41.523 | | E(DIHE)=4.931 E(IMPR)=12.250 E(VDW )=64.275 E(ELEC)=151.374 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=4.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21930.728 E(kin)=2860.691 temperature=125.289 | | Etotal =-24791.419 grad(E)=18.183 E(BOND)=1561.030 E(ANGL)=1035.166 | | E(DIHE)=3920.529 E(IMPR)=281.070 E(VDW )=1861.977 E(ELEC)=-33509.258 | | E(HARM)=0.000 E(CDIH)=13.366 E(NCS )=0.000 E(NOE )=44.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21925.799 E(kin)=2859.489 temperature=125.236 | | Etotal =-24785.288 grad(E)=18.044 E(BOND)=1564.721 E(ANGL)=1034.446 | | E(DIHE)=3926.026 E(IMPR)=266.884 E(VDW )=1905.716 E(ELEC)=-33548.347 | | E(HARM)=0.000 E(CDIH)=13.476 E(NCS )=0.000 E(NOE )=51.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.757 E(kin)=20.763 temperature=0.909 | | Etotal =23.071 grad(E)=0.136 E(BOND)=14.279 E(ANGL)=15.178 | | E(DIHE)=5.452 E(IMPR)=6.949 E(VDW )=20.043 E(ELEC)=22.308 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21800.017 E(kin)=2884.300 temperature=126.323 | | Etotal =-24684.318 grad(E)=18.223 E(BOND)=1579.082 E(ANGL)=1052.490 | | E(DIHE)=3923.060 E(IMPR)=273.451 E(VDW )=1834.057 E(ELEC)=-33409.601 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=49.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.700 E(kin)=45.747 temperature=2.004 | | Etotal =149.337 grad(E)=0.311 E(BOND)=25.031 E(ANGL)=37.270 | | E(DIHE)=5.524 E(IMPR)=11.735 E(VDW )=73.862 E(ELEC)=158.326 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046306 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21924.629 E(kin)=2864.376 temperature=125.450 | | Etotal =-24789.004 grad(E)=18.083 E(BOND)=1557.968 E(ANGL)=1024.017 | | E(DIHE)=3915.968 E(IMPR)=277.097 E(VDW )=1921.012 E(ELEC)=-33543.907 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=45.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21954.209 E(kin)=2853.267 temperature=124.963 | | Etotal =-24807.476 grad(E)=17.996 E(BOND)=1564.888 E(ANGL)=1021.608 | | E(DIHE)=3921.397 E(IMPR)=269.557 E(VDW )=1880.045 E(ELEC)=-33527.968 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=49.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.976 E(kin)=19.715 temperature=0.863 | | Etotal =23.990 grad(E)=0.121 E(BOND)=15.455 E(ANGL)=16.650 | | E(DIHE)=4.486 E(IMPR)=7.643 E(VDW )=18.758 E(ELEC)=15.029 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=2.820 | | 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)=-21838.565 E(kin)=2876.542 temperature=125.983 | | Etotal =-24715.107 grad(E)=18.166 E(BOND)=1575.533 E(ANGL)=1044.769 | | E(DIHE)=3922.645 E(IMPR)=272.478 E(VDW )=1845.554 E(ELEC)=-33439.193 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=49.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.890 E(kin)=42.981 temperature=1.882 | | Etotal =140.407 grad(E)=0.293 E(BOND)=23.820 E(ANGL)=35.915 | | E(DIHE)=5.332 E(IMPR)=10.987 E(VDW )=67.648 E(ELEC)=146.574 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=4.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : -0.00189 -0.00676 -0.00386 ang. mom. [amu A/ps] : -40541.64924 65851.34452-171979.21683 kin. ener. [Kcal/mol] : 0.02936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-22476.944 E(kin)=2274.618 temperature=99.621 | | Etotal =-24751.562 grad(E)=18.212 E(BOND)=1557.968 E(ANGL)=1061.460 | | E(DIHE)=3915.968 E(IMPR)=277.097 E(VDW )=1921.012 E(ELEC)=-33543.907 | | E(HARM)=0.000 E(CDIH)=13.368 E(NCS )=0.000 E(NOE )=45.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1046036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23075.216 E(kin)=2322.000 temperature=101.696 | | Etotal =-25397.216 grad(E)=16.253 E(BOND)=1421.361 E(ANGL)=900.156 | | E(DIHE)=3917.471 E(IMPR)=239.922 E(VDW )=1893.211 E(ELEC)=-33825.915 | | E(HARM)=0.000 E(CDIH)=13.264 E(NCS )=0.000 E(NOE )=43.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22863.143 E(kin)=2356.379 temperature=103.201 | | Etotal =-25219.522 grad(E)=16.711 E(BOND)=1451.931 E(ANGL)=934.180 | | E(DIHE)=3918.641 E(IMPR)=240.860 E(VDW )=1895.401 E(ELEC)=-33718.556 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=45.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.085 E(kin)=47.092 temperature=2.062 | | Etotal =144.138 grad(E)=0.384 E(BOND)=35.695 E(ANGL)=29.181 | | E(DIHE)=4.815 E(IMPR)=7.451 E(VDW )=9.753 E(ELEC)=88.402 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=2.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23199.357 E(kin)=2289.870 temperature=100.289 | | Etotal =-25489.227 grad(E)=16.024 E(BOND)=1434.609 E(ANGL)=858.231 | | E(DIHE)=3910.018 E(IMPR)=236.643 E(VDW )=1964.086 E(ELEC)=-33956.709 | | E(HARM)=0.000 E(CDIH)=12.688 E(NCS )=0.000 E(NOE )=51.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23149.786 E(kin)=2297.328 temperature=100.615 | | Etotal =-25447.114 grad(E)=16.225 E(BOND)=1418.758 E(ANGL)=890.905 | | E(DIHE)=3909.335 E(IMPR)=234.626 E(VDW )=1937.102 E(ELEC)=-33900.196 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=48.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.084 E(kin)=19.957 temperature=0.874 | | Etotal =36.891 grad(E)=0.209 E(BOND)=26.601 E(ANGL)=19.726 | | E(DIHE)=4.219 E(IMPR)=5.655 E(VDW )=21.660 E(ELEC)=48.754 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=4.642 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23006.464 E(kin)=2326.854 temperature=101.908 | | Etotal =-25333.318 grad(E)=16.468 E(BOND)=1435.345 E(ANGL)=912.543 | | E(DIHE)=3913.988 E(IMPR)=237.743 E(VDW )=1916.252 E(ELEC)=-33809.376 | | E(HARM)=0.000 E(CDIH)=13.098 E(NCS )=0.000 E(NOE )=47.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.945 E(kin)=46.687 temperature=2.045 | | Etotal =154.977 grad(E)=0.393 E(BOND)=35.580 E(ANGL)=32.992 | | E(DIHE)=6.492 E(IMPR)=7.312 E(VDW )=26.775 E(ELEC)=115.517 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=4.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23225.396 E(kin)=2295.731 temperature=100.545 | | Etotal =-25521.127 grad(E)=15.892 E(BOND)=1404.162 E(ANGL)=878.226 | | E(DIHE)=3901.850 E(IMPR)=230.578 E(VDW )=1921.173 E(ELEC)=-33923.271 | | E(HARM)=0.000 E(CDIH)=12.562 E(NCS )=0.000 E(NOE )=53.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23209.865 E(kin)=2286.813 temperature=100.155 | | Etotal =-25496.678 grad(E)=16.105 E(BOND)=1418.403 E(ANGL)=887.754 | | E(DIHE)=3907.120 E(IMPR)=235.084 E(VDW )=1954.141 E(ELEC)=-33957.903 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=46.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.860 E(kin)=15.967 temperature=0.699 | | Etotal =20.115 grad(E)=0.184 E(BOND)=17.712 E(ANGL)=14.122 | | E(DIHE)=2.815 E(IMPR)=7.004 E(VDW )=20.352 E(ELEC)=25.475 | | E(HARM)=0.000 E(CDIH)=1.655 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 150 steps ----------------------------- | E(kin)+E(total)=-23074.265 E(kin)=2313.507 temperature=101.324 | | Etotal =-25387.771 grad(E)=16.347 E(BOND)=1429.698 E(ANGL)=904.280 | | E(DIHE)=3911.699 E(IMPR)=236.856 E(VDW )=1928.881 E(ELEC)=-33858.885 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=46.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.551 E(kin)=43.525 temperature=1.906 | | Etotal =148.584 grad(E)=0.379 E(BOND)=31.817 E(ANGL)=30.474 | | E(DIHE)=6.420 E(IMPR)=7.319 E(VDW )=30.578 E(ELEC)=118.384 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=3.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1047442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23185.226 E(kin)=2264.023 temperature=99.157 | | Etotal =-25449.249 grad(E)=16.457 E(BOND)=1413.819 E(ANGL)=921.723 | | E(DIHE)=3913.147 E(IMPR)=249.420 E(VDW )=1882.054 E(ELEC)=-33885.959 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=46.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23211.874 E(kin)=2278.497 temperature=99.790 | | Etotal =-25490.371 grad(E)=16.093 E(BOND)=1409.523 E(ANGL)=890.464 | | E(DIHE)=3914.481 E(IMPR)=237.770 E(VDW )=1856.588 E(ELEC)=-33861.982 | | E(HARM)=0.000 E(CDIH)=13.493 E(NCS )=0.000 E(NOE )=49.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.636 E(kin)=13.546 temperature=0.593 | | Etotal =19.446 grad(E)=0.177 E(BOND)=19.958 E(ANGL)=18.488 | | E(DIHE)=6.621 E(IMPR)=7.065 E(VDW )=31.734 E(ELEC)=40.515 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=2.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23108.667 E(kin)=2304.754 temperature=100.940 | | Etotal =-25413.421 grad(E)=16.283 E(BOND)=1424.654 E(ANGL)=900.826 | | E(DIHE)=3912.394 E(IMPR)=237.085 E(VDW )=1910.808 E(ELEC)=-33859.659 | | E(HARM)=0.000 E(CDIH)=12.953 E(NCS )=0.000 E(NOE )=47.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.672 E(kin)=41.188 temperature=1.804 | | Etotal =136.478 grad(E)=0.357 E(BOND)=30.580 E(ANGL)=28.596 | | E(DIHE)=6.582 E(IMPR)=7.267 E(VDW )=43.965 E(ELEC)=104.514 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=3.746 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.00813 0.00961 -0.00364 ang. mom. [amu A/ps] : -7607.70612 87099.98868 125229.75354 kin. ener. [Kcal/mol] : 0.07856 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-23769.286 E(kin)=1679.963 temperature=73.577 | | Etotal =-25449.249 grad(E)=16.457 E(BOND)=1413.819 E(ANGL)=921.723 | | E(DIHE)=3913.147 E(IMPR)=249.420 E(VDW )=1882.054 E(ELEC)=-33885.959 | | E(HARM)=0.000 E(CDIH)=9.764 E(NCS )=0.000 E(NOE )=46.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24373.423 E(kin)=1731.718 temperature=75.843 | | Etotal =-26105.141 grad(E)=14.182 E(BOND)=1282.512 E(ANGL)=781.515 | | E(DIHE)=3908.406 E(IMPR)=199.994 E(VDW )=1953.239 E(ELEC)=-34286.103 | | E(HARM)=0.000 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=45.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24141.242 E(kin)=1786.216 temperature=78.230 | | Etotal =-25927.457 grad(E)=14.636 E(BOND)=1308.884 E(ANGL)=801.796 | | E(DIHE)=3915.053 E(IMPR)=214.951 E(VDW )=1856.171 E(ELEC)=-34080.569 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=44.109 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.340 E(kin)=40.195 temperature=1.760 | | Etotal =161.663 grad(E)=0.454 E(BOND)=28.771 E(ANGL)=33.876 | | E(DIHE)=5.720 E(IMPR)=11.527 E(VDW )=47.358 E(ELEC)=130.483 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=2.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24462.776 E(kin)=1701.713 temperature=74.529 | | Etotal =-26164.489 grad(E)=14.175 E(BOND)=1315.355 E(ANGL)=744.088 | | E(DIHE)=3920.664 E(IMPR)=198.862 E(VDW )=2060.546 E(ELEC)=-34461.117 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=47.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24426.676 E(kin)=1722.685 temperature=75.448 | | Etotal =-26149.362 grad(E)=14.091 E(BOND)=1292.571 E(ANGL)=767.082 | | E(DIHE)=3910.745 E(IMPR)=205.218 E(VDW )=2034.570 E(ELEC)=-34415.741 | | E(HARM)=0.000 E(CDIH)=10.319 E(NCS )=0.000 E(NOE )=45.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.814 E(kin)=15.206 temperature=0.666 | | Etotal =27.035 grad(E)=0.179 E(BOND)=19.249 E(ANGL)=13.761 | | E(DIHE)=4.511 E(IMPR)=5.796 E(VDW )=34.478 E(ELEC)=61.509 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=1.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24283.959 E(kin)=1754.450 temperature=76.839 | | Etotal =-26038.409 grad(E)=14.363 E(BOND)=1300.727 E(ANGL)=784.439 | | E(DIHE)=3912.899 E(IMPR)=210.085 E(VDW )=1945.370 E(ELEC)=-34248.155 | | E(HARM)=0.000 E(CDIH)=11.233 E(NCS )=0.000 E(NOE )=44.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.536 E(kin)=43.960 temperature=1.925 | | Etotal =160.447 grad(E)=0.440 E(BOND)=25.800 E(ANGL)=31.141 | | E(DIHE)=5.583 E(IMPR)=10.340 E(VDW )=98.348 E(ELEC)=196.188 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=2.209 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1051661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24455.454 E(kin)=1712.635 temperature=75.008 | | Etotal =-26168.089 grad(E)=13.926 E(BOND)=1297.526 E(ANGL)=766.272 | | E(DIHE)=3915.199 E(IMPR)=211.418 E(VDW )=2065.105 E(ELEC)=-34475.079 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=39.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24461.986 E(kin)=1711.418 temperature=74.954 | | Etotal =-26173.404 grad(E)=14.028 E(BOND)=1284.310 E(ANGL)=756.972 | | E(DIHE)=3909.862 E(IMPR)=206.304 E(VDW )=2052.684 E(ELEC)=-34439.363 | | E(HARM)=0.000 E(CDIH)=11.805 E(NCS )=0.000 E(NOE )=44.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.752 E(kin)=14.442 temperature=0.633 | | Etotal =15.269 grad(E)=0.136 E(BOND)=22.307 E(ANGL)=13.291 | | E(DIHE)=3.534 E(IMPR)=4.609 E(VDW )=8.685 E(ELEC)=22.660 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=2.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24343.301 E(kin)=1740.106 temperature=76.211 | | Etotal =-26083.408 grad(E)=14.252 E(BOND)=1295.255 E(ANGL)=775.283 | | E(DIHE)=3911.887 E(IMPR)=208.824 E(VDW )=1981.141 E(ELEC)=-34311.891 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=44.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.133 E(kin)=42.063 temperature=1.842 | | Etotal =145.910 grad(E)=0.400 E(BOND)=25.876 E(ANGL)=29.547 | | E(DIHE)=5.196 E(IMPR)=9.030 E(VDW )=95.040 E(ELEC)=184.270 | | E(HARM)=0.000 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053369 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24430.742 E(kin)=1712.300 temperature=74.993 | | Etotal =-26143.042 grad(E)=14.010 E(BOND)=1309.917 E(ANGL)=769.399 | | E(DIHE)=3915.903 E(IMPR)=200.863 E(VDW )=2038.218 E(ELEC)=-34434.118 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=44.057 | | 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)=-24444.901 E(kin)=1709.594 temperature=74.874 | | Etotal =-26154.495 grad(E)=14.069 E(BOND)=1294.280 E(ANGL)=767.124 | | E(DIHE)=3915.170 E(IMPR)=204.473 E(VDW )=2058.281 E(ELEC)=-34448.472 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=42.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.848 E(kin)=10.471 temperature=0.459 | | Etotal =14.148 grad(E)=0.121 E(BOND)=18.332 E(ANGL)=11.658 | | E(DIHE)=4.054 E(IMPR)=4.897 E(VDW )=15.322 E(ELEC)=28.810 | | E(HARM)=0.000 E(CDIH)=1.148 E(NCS )=0.000 E(NOE )=1.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24368.701 E(kin)=1732.478 temperature=75.877 | | Etotal =-26101.179 grad(E)=14.206 E(BOND)=1295.011 E(ANGL)=773.244 | | E(DIHE)=3912.707 E(IMPR)=207.737 E(VDW )=2000.426 E(ELEC)=-34346.036 | | E(HARM)=0.000 E(CDIH)=11.547 E(NCS )=0.000 E(NOE )=44.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.978 E(kin)=39.102 temperature=1.713 | | Etotal =130.249 grad(E)=0.360 E(BOND)=24.215 E(ANGL)=26.481 | | E(DIHE)=5.136 E(IMPR)=8.408 E(VDW )=89.156 E(ELEC)=170.798 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=2.219 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.00338 0.00150 -0.01352 ang. mom. [amu A/ps] : -50833.87198 41266.34269 14310.76677 kin. ener. [Kcal/mol] : 0.08992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-24989.711 E(kin)=1153.331 temperature=50.512 | | Etotal =-26143.042 grad(E)=14.010 E(BOND)=1309.917 E(ANGL)=769.399 | | E(DIHE)=3915.903 E(IMPR)=200.863 E(VDW )=2038.218 E(ELEC)=-34434.118 | | E(HARM)=0.000 E(CDIH)=12.717 E(NCS )=0.000 E(NOE )=44.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1054245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25608.014 E(kin)=1162.141 temperature=50.898 | | Etotal =-26770.155 grad(E)=11.463 E(BOND)=1169.502 E(ANGL)=642.157 | | E(DIHE)=3899.869 E(IMPR)=162.758 E(VDW )=2037.554 E(ELEC)=-34733.368 | | E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=40.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25380.644 E(kin)=1216.479 temperature=53.278 | | Etotal =-26597.123 grad(E)=12.038 E(BOND)=1175.444 E(ANGL)=659.198 | | E(DIHE)=3907.260 E(IMPR)=178.035 E(VDW )=1995.162 E(ELEC)=-34566.506 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=43.469 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.169 E(kin)=40.854 temperature=1.789 | | Etotal =152.627 grad(E)=0.493 E(BOND)=28.088 E(ANGL)=29.698 | | E(DIHE)=5.968 E(IMPR)=6.651 E(VDW )=22.288 E(ELEC)=101.414 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=1.242 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1055043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25694.782 E(kin)=1145.877 temperature=50.185 | | Etotal =-26840.658 grad(E)=11.274 E(BOND)=1166.209 E(ANGL)=607.763 | | E(DIHE)=3902.308 E(IMPR)=169.895 E(VDW )=2161.939 E(ELEC)=-34902.927 | | E(HARM)=0.000 E(CDIH)=9.735 E(NCS )=0.000 E(NOE )=44.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25662.522 E(kin)=1151.718 temperature=50.441 | | Etotal =-26814.240 grad(E)=11.376 E(BOND)=1146.595 E(ANGL)=633.194 | | E(DIHE)=3895.340 E(IMPR)=169.969 E(VDW )=2116.682 E(ELEC)=-34827.819 | | E(HARM)=0.000 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=40.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.020 E(kin)=14.090 temperature=0.617 | | Etotal =23.423 grad(E)=0.157 E(BOND)=20.897 E(ANGL)=12.601 | | E(DIHE)=2.872 E(IMPR)=2.916 E(VDW )=41.617 E(ELEC)=67.279 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25521.583 E(kin)=1184.098 temperature=51.859 | | Etotal =-26705.681 grad(E)=11.707 E(BOND)=1161.020 E(ANGL)=646.196 | | E(DIHE)=3901.300 E(IMPR)=174.002 E(VDW )=2055.922 E(ELEC)=-34697.162 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=41.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.602 E(kin)=44.523 temperature=1.950 | | Etotal =153.970 grad(E)=0.494 E(BOND)=28.651 E(ANGL)=26.257 | | E(DIHE)=7.580 E(IMPR)=6.529 E(VDW )=69.326 E(ELEC)=156.451 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=2.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25701.579 E(kin)=1142.214 temperature=50.025 | | Etotal =-26843.793 grad(E)=11.295 E(BOND)=1149.265 E(ANGL)=628.157 | | E(DIHE)=3904.562 E(IMPR)=158.479 E(VDW )=2119.901 E(ELEC)=-34858.023 | | E(HARM)=0.000 E(CDIH)=12.587 E(NCS )=0.000 E(NOE )=41.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25710.249 E(kin)=1142.457 temperature=50.036 | | Etotal =-26852.706 grad(E)=11.253 E(BOND)=1146.786 E(ANGL)=622.988 | | E(DIHE)=3898.568 E(IMPR)=170.215 E(VDW )=2134.609 E(ELEC)=-34879.289 | | E(HARM)=0.000 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=43.155 | | 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)=6.175 E(kin)=11.607 temperature=0.508 | | Etotal =11.587 grad(E)=0.124 E(BOND)=16.092 E(ANGL)=8.266 | | E(DIHE)=4.562 E(IMPR)=4.316 E(VDW )=8.980 E(ELEC)=16.865 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=1.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25584.472 E(kin)=1170.218 temperature=51.252 | | Etotal =-26754.690 grad(E)=11.556 E(BOND)=1156.275 E(ANGL)=638.460 | | E(DIHE)=3900.389 E(IMPR)=172.740 E(VDW )=2082.151 E(ELEC)=-34757.871 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=42.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.413 E(kin)=41.854 temperature=1.833 | | Etotal =143.711 grad(E)=0.462 E(BOND)=26.050 E(ANGL)=24.538 | | E(DIHE)=6.848 E(IMPR)=6.150 E(VDW )=67.874 E(ELEC)=154.220 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=2.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25668.435 E(kin)=1119.699 temperature=49.039 | | Etotal =-26788.135 grad(E)=11.622 E(BOND)=1164.529 E(ANGL)=656.664 | | E(DIHE)=3890.357 E(IMPR)=182.753 E(VDW )=2089.510 E(ELEC)=-34823.823 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=42.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25691.953 E(kin)=1137.479 temperature=49.818 | | Etotal =-26829.432 grad(E)=11.300 E(BOND)=1141.969 E(ANGL)=626.845 | | E(DIHE)=3901.659 E(IMPR)=170.197 E(VDW )=2068.487 E(ELEC)=-34792.344 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=42.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.417 E(kin)=10.454 temperature=0.458 | | Etotal =14.781 grad(E)=0.151 E(BOND)=17.206 E(ANGL)=13.261 | | E(DIHE)=5.030 E(IMPR)=6.883 E(VDW )=27.642 E(ELEC)=34.589 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=2.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25611.342 E(kin)=1162.033 temperature=50.893 | | Etotal =-26773.375 grad(E)=11.492 E(BOND)=1152.698 E(ANGL)=635.556 | | E(DIHE)=3900.707 E(IMPR)=172.104 E(VDW )=2078.735 E(ELEC)=-34766.489 | | E(HARM)=0.000 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=42.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.899 E(kin)=39.270 temperature=1.720 | | Etotal =128.809 grad(E)=0.422 E(BOND)=24.926 E(ANGL)=22.822 | | E(DIHE)=6.465 E(IMPR)=6.436 E(VDW )=60.673 E(ELEC)=135.498 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=2.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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 7660 SELRPN: 1413 atoms have been selected out of 7660 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 7660 SELRPN: 1413 atoms have been selected out of 7660 SELRPN: 1413 atoms have been selected out of 7660 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 SELRPN: 7660 atoms have been selected out of 7660 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 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 SELRPN: 15 atoms have been selected out of 7660 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 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 SELRPN: 6 atoms have been selected out of 7660 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 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 SELRPN: 12 atoms have been selected out of 7660 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 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 SELRPN: 8 atoms have been selected out of 7660 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 161 atoms have been selected out of 7660 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 SELRPN: 173 atoms have been selected out of 7660 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7660 atoms have been selected out of 7660 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= 22980 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 velocity [A/ps] : 0.00661 0.00836 0.00808 ang. mom. [amu A/ps] : -42996.12494 19804.28768 -87179.54282 kin. ener. [Kcal/mol] : 0.08187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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)=-26227.483 E(kin)=560.652 temperature=24.555 | | Etotal =-26788.135 grad(E)=11.622 E(BOND)=1164.529 E(ANGL)=656.664 | | E(DIHE)=3890.357 E(IMPR)=182.753 E(VDW )=2089.510 E(ELEC)=-34823.823 | | E(HARM)=0.000 E(CDIH)=9.565 E(NCS )=0.000 E(NOE )=42.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1059366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26850.102 E(kin)=592.588 temperature=25.953 | | Etotal =-27442.690 grad(E)=8.043 E(BOND)=1004.701 E(ANGL)=509.924 | | E(DIHE)=3893.900 E(IMPR)=143.386 E(VDW )=2113.545 E(ELEC)=-35160.408 | | E(HARM)=0.000 E(CDIH)=9.582 E(NCS )=0.000 E(NOE )=42.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26629.720 E(kin)=646.709 temperature=28.324 | | Etotal =-27276.428 grad(E)=8.737 E(BOND)=1028.288 E(ANGL)=532.438 | | E(DIHE)=3894.092 E(IMPR)=149.062 E(VDW )=2051.210 E(ELEC)=-34982.800 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=40.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.910 E(kin)=45.354 temperature=1.986 | | Etotal =155.652 grad(E)=0.725 E(BOND)=27.252 E(ANGL)=33.031 | | E(DIHE)=2.073 E(IMPR)=7.550 E(VDW )=33.696 E(ELEC)=119.216 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=1.941 | | 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 1060126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26926.628 E(kin)=573.693 temperature=25.126 | | Etotal =-27500.321 grad(E)=7.660 E(BOND)=1013.112 E(ANGL)=484.309 | | E(DIHE)=3892.289 E(IMPR)=138.552 E(VDW )=2222.048 E(ELEC)=-35302.458 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=41.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26896.060 E(kin)=579.546 temperature=25.382 | | Etotal =-27475.607 grad(E)=7.885 E(BOND)=1006.790 E(ANGL)=496.780 | | E(DIHE)=3893.234 E(IMPR)=139.671 E(VDW )=2182.659 E(ELEC)=-35244.537 | | E(HARM)=0.000 E(CDIH)=9.643 E(NCS )=0.000 E(NOE )=40.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.627 E(kin)=10.904 temperature=0.478 | | Etotal =20.785 grad(E)=0.250 E(BOND)=17.020 E(ANGL)=8.659 | | E(DIHE)=3.284 E(IMPR)=2.841 E(VDW )=36.069 E(ELEC)=51.987 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=1.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26762.890 E(kin)=613.127 temperature=26.853 | | Etotal =-27376.017 grad(E)=8.311 E(BOND)=1017.539 E(ANGL)=514.609 | | E(DIHE)=3893.663 E(IMPR)=144.366 E(VDW )=2116.935 E(ELEC)=-35113.668 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=40.365 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.688 E(kin)=47.071 temperature=2.062 | | Etotal =149.157 grad(E)=0.690 E(BOND)=25.134 E(ANGL)=30.015 | | E(DIHE)=2.779 E(IMPR)=7.388 E(VDW )=74.417 E(ELEC)=159.950 | | E(HARM)=0.000 E(CDIH)=0.927 E(NCS )=0.000 E(NOE )=1.959 | | 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 1061083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26914.847 E(kin)=584.805 temperature=25.612 | | Etotal =-27499.652 grad(E)=7.622 E(BOND)=1002.487 E(ANGL)=495.406 | | E(DIHE)=3887.585 E(IMPR)=135.163 E(VDW )=2163.443 E(ELEC)=-35229.939 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=36.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26923.480 E(kin)=569.669 temperature=24.950 | | Etotal =-27493.149 grad(E)=7.795 E(BOND)=1003.683 E(ANGL)=496.100 | | E(DIHE)=3890.187 E(IMPR)=136.533 E(VDW )=2197.073 E(ELEC)=-35265.292 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=38.643 | | 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)=5.165 E(kin)=8.510 temperature=0.373 | | Etotal =10.003 grad(E)=0.157 E(BOND)=14.783 E(ANGL)=7.376 | | E(DIHE)=1.606 E(IMPR)=2.145 E(VDW )=16.995 E(ELEC)=30.365 | | E(HARM)=0.000 E(CDIH)=0.697 E(NCS )=0.000 E(NOE )=1.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26816.420 E(kin)=598.641 temperature=26.218 | | Etotal =-27415.061 grad(E)=8.139 E(BOND)=1012.920 E(ANGL)=508.439 | | E(DIHE)=3892.504 E(IMPR)=141.755 E(VDW )=2143.647 E(ELEC)=-35164.210 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=39.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.150 E(kin)=43.829 temperature=1.920 | | Etotal =133.843 grad(E)=0.620 E(BOND)=23.166 E(ANGL)=26.360 | | E(DIHE)=2.949 E(IMPR)=7.181 E(VDW )=72.217 E(ELEC)=149.907 | | E(HARM)=0.000 E(CDIH)=0.865 E(NCS )=0.000 E(NOE )=2.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1062829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26884.930 E(kin)=557.129 temperature=24.400 | | Etotal =-27442.059 grad(E)=8.065 E(BOND)=1016.989 E(ANGL)=510.585 | | E(DIHE)=3899.972 E(IMPR)=139.341 E(VDW )=2141.481 E(ELEC)=-35198.809 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=38.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26905.176 E(kin)=566.735 temperature=24.821 | | Etotal =-27471.911 grad(E)=7.865 E(BOND)=1005.764 E(ANGL)=498.388 | | E(DIHE)=3896.258 E(IMPR)=135.979 E(VDW )=2145.447 E(ELEC)=-35201.989 | | E(HARM)=0.000 E(CDIH)=9.790 E(NCS )=0.000 E(NOE )=38.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.621 E(kin)=5.099 temperature=0.223 | | Etotal =12.569 grad(E)=0.081 E(BOND)=16.671 E(ANGL)=5.468 | | E(DIHE)=4.104 E(IMPR)=2.718 E(VDW )=14.250 E(ELEC)=25.072 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=1.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26838.609 E(kin)=590.665 temperature=25.869 | | Etotal =-27429.274 grad(E)=8.070 E(BOND)=1011.131 E(ANGL)=505.926 | | E(DIHE)=3893.443 E(IMPR)=140.311 E(VDW )=2144.097 E(ELEC)=-35173.655 | | E(HARM)=0.000 E(CDIH)=10.015 E(NCS )=0.000 E(NOE )=39.457 | | 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)=154.874 E(kin)=40.473 temperature=1.773 | | Etotal =118.663 grad(E)=0.551 E(BOND)=21.945 E(ANGL)=23.400 | | E(DIHE)=3.657 E(IMPR)=6.839 E(VDW )=62.951 E(ELEC)=131.449 | | E(HARM)=0.000 E(CDIH)=0.826 E(NCS )=0.000 E(NOE )=1.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 4.52235 -4.06419 -12.11994 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= 22980 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27442.059 grad(E)=8.065 E(BOND)=1016.989 E(ANGL)=510.585 | | E(DIHE)=3899.972 E(IMPR)=139.341 E(VDW )=2141.481 E(ELEC)=-35198.809 | | E(HARM)=0.000 E(CDIH)=10.229 E(NCS )=0.000 E(NOE )=38.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-27450.032 grad(E)=7.882 E(BOND)=1013.106 E(ANGL)=507.368 | | E(DIHE)=3899.963 E(IMPR)=138.523 E(VDW )=2141.385 E(ELEC)=-35198.732 | | E(HARM)=0.000 E(CDIH)=10.203 E(NCS )=0.000 E(NOE )=38.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-27513.514 grad(E)=6.304 E(BOND)=981.491 E(ANGL)=482.036 | | E(DIHE)=3899.914 E(IMPR)=132.349 E(VDW )=2140.578 E(ELEC)=-35198.035 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=38.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-27618.931 grad(E)=4.324 E(BOND)=916.375 E(ANGL)=445.091 | | E(DIHE)=3900.322 E(IMPR)=128.172 E(VDW )=2138.455 E(ELEC)=-35195.418 | | E(HARM)=0.000 E(CDIH)=9.913 E(NCS )=0.000 E(NOE )=38.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-27656.385 grad(E)=5.755 E(BOND)=887.317 E(ANGL)=433.010 | | E(DIHE)=3900.060 E(IMPR)=136.014 E(VDW )=2134.627 E(ELEC)=-35195.352 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=38.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-27659.176 grad(E)=4.467 E(BOND)=891.196 E(ANGL)=434.892 | | E(DIHE)=3900.076 E(IMPR)=126.710 E(VDW )=2135.378 E(ELEC)=-35195.367 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=38.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-27700.748 grad(E)=2.914 E(BOND)=877.346 E(ANGL)=422.499 | | E(DIHE)=3899.244 E(IMPR)=119.289 E(VDW )=2130.590 E(ELEC)=-35197.628 | | E(HARM)=0.000 E(CDIH)=9.816 E(NCS )=0.000 E(NOE )=38.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-27700.793 grad(E)=3.009 E(BOND)=877.381 E(ANGL)=422.290 | | E(DIHE)=3899.222 E(IMPR)=119.663 E(VDW )=2130.439 E(ELEC)=-35197.705 | | E(HARM)=0.000 E(CDIH)=9.822 E(NCS )=0.000 E(NOE )=38.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-27718.968 grad(E)=2.712 E(BOND)=874.545 E(ANGL)=417.460 | | E(DIHE)=3898.445 E(IMPR)=116.667 E(VDW )=2127.658 E(ELEC)=-35201.356 | | E(HARM)=0.000 E(CDIH)=9.578 E(NCS )=0.000 E(NOE )=38.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-27718.994 grad(E)=2.611 E(BOND)=874.539 E(ANGL)=417.560 | | E(DIHE)=3898.470 E(IMPR)=116.283 E(VDW )=2127.755 E(ELEC)=-35201.223 | | E(HARM)=0.000 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=38.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-27736.732 grad(E)=2.177 E(BOND)=870.915 E(ANGL)=412.902 | | E(DIHE)=3898.229 E(IMPR)=114.334 E(VDW )=2125.043 E(ELEC)=-35205.550 | | E(HARM)=0.000 E(CDIH)=9.432 E(NCS )=0.000 E(NOE )=37.962 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-27738.420 grad(E)=2.887 E(BOND)=870.697 E(ANGL)=411.728 | | E(DIHE)=3898.156 E(IMPR)=117.039 E(VDW )=2123.973 E(ELEC)=-35207.357 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=37.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-27760.975 grad(E)=2.335 E(BOND)=869.217 E(ANGL)=406.082 | | E(DIHE)=3898.159 E(IMPR)=113.876 E(VDW )=2119.704 E(ELEC)=-35215.229 | | E(HARM)=0.000 E(CDIH)=9.352 E(NCS )=0.000 E(NOE )=37.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-27761.576 grad(E)=2.728 E(BOND)=869.874 E(ANGL)=405.616 | | E(DIHE)=3898.185 E(IMPR)=115.329 E(VDW )=2118.956 E(ELEC)=-35216.736 | | E(HARM)=0.000 E(CDIH)=9.346 E(NCS )=0.000 E(NOE )=37.854 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-27776.076 grad(E)=3.220 E(BOND)=870.318 E(ANGL)=401.223 | | E(DIHE)=3898.268 E(IMPR)=119.050 E(VDW )=2114.597 E(ELEC)=-35226.680 | | E(HARM)=0.000 E(CDIH)=9.315 E(NCS )=0.000 E(NOE )=37.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-27777.495 grad(E)=2.399 E(BOND)=869.368 E(ANGL)=401.653 | | E(DIHE)=3898.228 E(IMPR)=115.022 E(VDW )=2115.518 E(ELEC)=-35224.402 | | E(HARM)=0.000 E(CDIH)=9.288 E(NCS )=0.000 E(NOE )=37.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-27795.194 grad(E)=1.714 E(BOND)=867.907 E(ANGL)=398.105 | | E(DIHE)=3897.843 E(IMPR)=112.202 E(VDW )=2113.063 E(ELEC)=-35231.337 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=37.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-27799.377 grad(E)=2.409 E(BOND)=869.772 E(ANGL)=397.204 | | E(DIHE)=3897.627 E(IMPR)=114.252 E(VDW )=2111.444 E(ELEC)=-35236.694 | | E(HARM)=0.000 E(CDIH)=9.200 E(NCS )=0.000 E(NOE )=37.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-27823.212 grad(E)=2.261 E(BOND)=869.305 E(ANGL)=394.452 | | E(DIHE)=3898.337 E(IMPR)=112.978 E(VDW )=2107.673 E(ELEC)=-35252.691 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=37.794 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-27823.406 grad(E)=2.472 E(BOND)=869.841 E(ANGL)=394.668 | | E(DIHE)=3898.422 E(IMPR)=113.800 E(VDW )=2107.386 E(ELEC)=-35254.263 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=37.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-27831.346 grad(E)=4.567 E(BOND)=873.846 E(ANGL)=394.151 | | E(DIHE)=3898.481 E(IMPR)=124.653 E(VDW )=2104.667 E(ELEC)=-35273.934 | | E(HARM)=0.000 E(CDIH)=8.968 E(NCS )=0.000 E(NOE )=37.823 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-27837.806 grad(E)=2.550 E(BOND)=870.198 E(ANGL)=393.382 | | E(DIHE)=3898.423 E(IMPR)=114.027 E(VDW )=2105.497 E(ELEC)=-35266.068 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=37.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-27851.065 grad(E)=2.076 E(BOND)=872.815 E(ANGL)=391.347 | | E(DIHE)=3897.744 E(IMPR)=113.341 E(VDW )=2104.376 E(ELEC)=-35277.453 | | E(HARM)=0.000 E(CDIH)=8.967 E(NCS )=0.000 E(NOE )=37.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-27851.149 grad(E)=1.913 E(BOND)=872.338 E(ANGL)=391.364 | | E(DIHE)=3897.790 E(IMPR)=112.793 E(VDW )=2104.428 E(ELEC)=-35276.615 | | E(HARM)=0.000 E(CDIH)=8.955 E(NCS )=0.000 E(NOE )=37.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-27859.181 grad(E)=1.695 E(BOND)=872.185 E(ANGL)=389.702 | | E(DIHE)=3897.705 E(IMPR)=111.935 E(VDW )=2104.002 E(ELEC)=-35281.337 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=37.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-27859.221 grad(E)=1.818 E(BOND)=872.284 E(ANGL)=389.645 | | E(DIHE)=3897.701 E(IMPR)=112.243 E(VDW )=2103.981 E(ELEC)=-35281.694 | | E(HARM)=0.000 E(CDIH)=8.856 E(NCS )=0.000 E(NOE )=37.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-27868.213 grad(E)=1.433 E(BOND)=871.114 E(ANGL)=388.291 | | E(DIHE)=3897.830 E(IMPR)=110.492 E(VDW )=2103.756 E(ELEC)=-35286.061 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=37.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-27868.730 grad(E)=1.784 E(BOND)=871.286 E(ANGL)=388.203 | | E(DIHE)=3897.880 E(IMPR)=111.235 E(VDW )=2103.744 E(ELEC)=-35287.384 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=37.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-27880.603 grad(E)=1.534 E(BOND)=869.251 E(ANGL)=387.059 | | E(DIHE)=3897.045 E(IMPR)=110.403 E(VDW )=2104.218 E(ELEC)=-35294.710 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=37.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-27881.750 grad(E)=2.048 E(BOND)=869.387 E(ANGL)=387.342 | | E(DIHE)=3896.721 E(IMPR)=111.945 E(VDW )=2104.565 E(ELEC)=-35297.795 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=37.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-27888.206 grad(E)=2.974 E(BOND)=868.982 E(ANGL)=388.541 | | E(DIHE)=3896.471 E(IMPR)=114.782 E(VDW )=2106.413 E(ELEC)=-35309.425 | | E(HARM)=0.000 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=37.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-27890.406 grad(E)=1.855 E(BOND)=868.335 E(ANGL)=387.653 | | E(DIHE)=3896.535 E(IMPR)=110.899 E(VDW )=2105.677 E(ELEC)=-35305.532 | | E(HARM)=0.000 E(CDIH)=8.530 E(NCS )=0.000 E(NOE )=37.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-27898.888 grad(E)=1.134 E(BOND)=867.417 E(ANGL)=387.175 | | E(DIHE)=3896.406 E(IMPR)=109.193 E(VDW )=2106.756 E(ELEC)=-35311.816 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=37.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-27899.224 grad(E)=1.335 E(BOND)=867.719 E(ANGL)=387.322 | | E(DIHE)=3896.389 E(IMPR)=109.633 E(VDW )=2107.067 E(ELEC)=-35313.339 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=37.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-27905.624 grad(E)=0.989 E(BOND)=866.556 E(ANGL)=385.870 | | E(DIHE)=3896.034 E(IMPR)=108.867 E(VDW )=2107.863 E(ELEC)=-35316.692 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=37.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-27906.844 grad(E)=1.385 E(BOND)=866.731 E(ANGL)=385.517 | | E(DIHE)=3895.821 E(IMPR)=109.674 E(VDW )=2108.475 E(ELEC)=-35318.921 | | E(HARM)=0.000 E(CDIH)=8.438 E(NCS )=0.000 E(NOE )=37.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-27913.980 grad(E)=1.976 E(BOND)=866.460 E(ANGL)=384.288 | | E(DIHE)=3895.602 E(IMPR)=110.838 E(VDW )=2109.827 E(ELEC)=-35326.825 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=37.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-27914.008 grad(E)=1.857 E(BOND)=866.380 E(ANGL)=384.297 | | E(DIHE)=3895.613 E(IMPR)=110.495 E(VDW )=2109.734 E(ELEC)=-35326.358 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=37.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-27921.918 grad(E)=1.342 E(BOND)=867.925 E(ANGL)=385.091 | | E(DIHE)=3895.222 E(IMPR)=109.109 E(VDW )=2111.137 E(ELEC)=-35336.172 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=37.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-27922.004 grad(E)=1.481 E(BOND)=868.295 E(ANGL)=385.315 | | E(DIHE)=3895.182 E(IMPR)=109.410 E(VDW )=2111.326 E(ELEC)=-35337.303 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=37.219 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-27927.975 grad(E)=1.478 E(BOND)=868.724 E(ANGL)=386.405 | | E(DIHE)=3894.727 E(IMPR)=109.519 E(VDW )=2112.642 E(ELEC)=-35345.473 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=37.117 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-27928.161 grad(E)=1.761 E(BOND)=869.032 E(ANGL)=386.771 | | E(DIHE)=3894.639 E(IMPR)=110.202 E(VDW )=2112.947 E(ELEC)=-35347.186 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=37.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-27934.389 grad(E)=1.327 E(BOND)=870.369 E(ANGL)=388.332 | | E(DIHE)=3894.044 E(IMPR)=109.020 E(VDW )=2114.985 E(ELEC)=-35356.314 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=36.966 | | E(COUP)=0.000 E(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 =-27934.390 grad(E)=1.342 E(BOND)=870.402 E(ANGL)=388.361 | | E(DIHE)=3894.037 E(IMPR)=109.048 E(VDW )=2115.012 E(ELEC)=-35356.422 | | E(HARM)=0.000 E(CDIH)=8.208 E(NCS )=0.000 E(NOE )=36.965 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-27939.640 grad(E)=0.994 E(BOND)=869.673 E(ANGL)=387.525 | | E(DIHE)=3893.640 E(IMPR)=108.527 E(VDW )=2116.311 E(ELEC)=-35360.450 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=36.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-27940.990 grad(E)=1.435 E(BOND)=869.926 E(ANGL)=387.344 | | E(DIHE)=3893.351 E(IMPR)=109.520 E(VDW )=2117.480 E(ELEC)=-35363.761 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=36.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-27945.220 grad(E)=1.927 E(BOND)=870.905 E(ANGL)=385.880 | | E(DIHE)=3893.266 E(IMPR)=110.507 E(VDW )=2120.132 E(ELEC)=-35371.129 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=36.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-27945.847 grad(E)=1.366 E(BOND)=870.290 E(ANGL)=386.053 | | E(DIHE)=3893.278 E(IMPR)=109.142 E(VDW )=2119.388 E(ELEC)=-35369.189 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=36.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-27950.459 grad(E)=1.153 E(BOND)=871.160 E(ANGL)=384.820 | | E(DIHE)=3893.292 E(IMPR)=109.193 E(VDW )=2121.237 E(ELEC)=-35375.248 | | E(HARM)=0.000 E(CDIH)=8.365 E(NCS )=0.000 E(NOE )=36.722 | | 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= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-27950.470 grad(E)=1.208 E(BOND)=871.250 E(ANGL)=384.789 | | E(DIHE)=3893.295 E(IMPR)=109.326 E(VDW )=2121.334 E(ELEC)=-35375.547 | | E(HARM)=0.000 E(CDIH)=8.364 E(NCS )=0.000 E(NOE )=36.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-27954.980 grad(E)=1.015 E(BOND)=871.731 E(ANGL)=384.363 | | E(DIHE)=3893.095 E(IMPR)=109.141 E(VDW )=2123.223 E(ELEC)=-35381.507 | | E(HARM)=0.000 E(CDIH)=8.305 E(NCS )=0.000 E(NOE )=36.668 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-27955.277 grad(E)=1.290 E(BOND)=872.200 E(ANGL)=384.419 | | E(DIHE)=3893.040 E(IMPR)=109.707 E(VDW )=2123.880 E(ELEC)=-35383.470 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=36.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-27959.495 grad(E)=1.438 E(BOND)=871.904 E(ANGL)=384.100 | | E(DIHE)=3893.427 E(IMPR)=109.824 E(VDW )=2126.841 E(ELEC)=-35390.445 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=36.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-27959.559 grad(E)=1.273 E(BOND)=871.838 E(ANGL)=384.068 | | E(DIHE)=3893.381 E(IMPR)=109.474 E(VDW )=2126.504 E(ELEC)=-35389.685 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=36.546 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-27964.573 grad(E)=0.889 E(BOND)=870.203 E(ANGL)=383.591 | | E(DIHE)=3893.532 E(IMPR)=108.370 E(VDW )=2129.105 E(ELEC)=-35394.178 | | E(HARM)=0.000 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=36.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-27964.786 grad(E)=1.066 E(BOND)=870.114 E(ANGL)=383.685 | | E(DIHE)=3893.586 E(IMPR)=108.538 E(VDW )=2129.799 E(ELEC)=-35395.312 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=36.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-27967.836 grad(E)=1.488 E(BOND)=868.891 E(ANGL)=382.893 | | E(DIHE)=3893.053 E(IMPR)=109.493 E(VDW )=2132.270 E(ELEC)=-35399.048 | | E(HARM)=0.000 E(CDIH)=8.292 E(NCS )=0.000 E(NOE )=36.320 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-27967.926 grad(E)=1.263 E(BOND)=868.951 E(ANGL)=382.934 | | E(DIHE)=3893.128 E(IMPR)=109.036 E(VDW )=2131.901 E(ELEC)=-35398.508 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=36.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-27970.745 grad(E)=1.020 E(BOND)=869.021 E(ANGL)=382.468 | | E(DIHE)=3892.770 E(IMPR)=108.830 E(VDW )=2134.081 E(ELEC)=-35402.485 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=36.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-27970.775 grad(E)=0.919 E(BOND)=868.951 E(ANGL)=382.466 | | E(DIHE)=3892.801 E(IMPR)=108.679 E(VDW )=2133.873 E(ELEC)=-35402.118 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=36.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-27973.150 grad(E)=0.670 E(BOND)=869.077 E(ANGL)=382.022 | | E(DIHE)=3892.899 E(IMPR)=108.227 E(VDW )=2134.999 E(ELEC)=-35404.990 | | E(HARM)=0.000 E(CDIH)=8.347 E(NCS )=0.000 E(NOE )=36.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-27974.295 grad(E)=0.970 E(BOND)=869.870 E(ANGL)=381.836 | | E(DIHE)=3893.050 E(IMPR)=108.470 E(VDW )=2136.546 E(ELEC)=-35408.795 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=36.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-27977.617 grad(E)=1.244 E(BOND)=870.633 E(ANGL)=381.805 | | E(DIHE)=3892.616 E(IMPR)=108.731 E(VDW )=2139.399 E(ELEC)=-35415.517 | | E(HARM)=0.000 E(CDIH)=8.536 E(NCS )=0.000 E(NOE )=36.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-27977.628 grad(E)=1.176 E(BOND)=870.550 E(ANGL)=381.779 | | E(DIHE)=3892.638 E(IMPR)=108.606 E(VDW )=2139.242 E(ELEC)=-35415.158 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=36.183 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-27980.688 grad(E)=1.115 E(BOND)=871.021 E(ANGL)=381.920 | | E(DIHE)=3892.061 E(IMPR)=108.373 E(VDW )=2142.061 E(ELEC)=-35420.722 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=36.132 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-27980.709 grad(E)=1.027 E(BOND)=870.938 E(ANGL)=381.874 | | E(DIHE)=3892.102 E(IMPR)=108.236 E(VDW )=2141.842 E(ELEC)=-35420.303 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=36.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-27983.648 grad(E)=0.768 E(BOND)=870.876 E(ANGL)=381.559 | | E(DIHE)=3891.804 E(IMPR)=107.686 E(VDW )=2143.886 E(ELEC)=-35424.003 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=36.101 | | 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= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-27983.848 grad(E)=0.967 E(BOND)=871.071 E(ANGL)=381.587 | | E(DIHE)=3891.711 E(IMPR)=107.901 E(VDW )=2144.599 E(ELEC)=-35425.250 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=36.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-27985.997 grad(E)=1.248 E(BOND)=871.715 E(ANGL)=380.957 | | E(DIHE)=3891.652 E(IMPR)=108.521 E(VDW )=2147.174 E(ELEC)=-35430.537 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=36.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-27986.115 grad(E)=1.001 E(BOND)=871.498 E(ANGL)=381.013 | | E(DIHE)=3891.660 E(IMPR)=108.069 E(VDW )=2146.685 E(ELEC)=-35429.558 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=36.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-27988.854 grad(E)=0.761 E(BOND)=872.077 E(ANGL)=380.525 | | E(DIHE)=3891.641 E(IMPR)=107.792 E(VDW )=2148.898 E(ELEC)=-35434.306 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=36.021 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-27988.979 grad(E)=0.925 E(BOND)=872.388 E(ANGL)=380.499 | | E(DIHE)=3891.641 E(IMPR)=108.023 E(VDW )=2149.500 E(ELEC)=-35435.556 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=36.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-27991.025 grad(E)=1.224 E(BOND)=872.545 E(ANGL)=380.694 | | E(DIHE)=3891.173 E(IMPR)=108.663 E(VDW )=2151.854 E(ELEC)=-35440.418 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=36.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-27991.081 grad(E)=1.045 E(BOND)=872.459 E(ANGL)=380.627 | | E(DIHE)=3891.236 E(IMPR)=108.348 E(VDW )=2151.516 E(ELEC)=-35439.737 | | E(HARM)=0.000 E(CDIH)=8.467 E(NCS )=0.000 E(NOE )=36.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-27993.497 grad(E)=0.706 E(BOND)=872.300 E(ANGL)=380.871 | | E(DIHE)=3890.835 E(IMPR)=107.873 E(VDW )=2153.542 E(ELEC)=-35443.392 | | E(HARM)=0.000 E(CDIH)=8.469 E(NCS )=0.000 E(NOE )=36.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-27993.553 grad(E)=0.810 E(BOND)=872.369 E(ANGL)=380.973 | | E(DIHE)=3890.767 E(IMPR)=107.985 E(VDW )=2153.911 E(ELEC)=-35444.038 | | E(HARM)=0.000 E(CDIH)=8.474 E(NCS )=0.000 E(NOE )=36.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-27995.746 grad(E)=0.599 E(BOND)=871.512 E(ANGL)=380.380 | | E(DIHE)=3890.810 E(IMPR)=107.571 E(VDW )=2155.340 E(ELEC)=-35445.893 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=36.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-27996.378 grad(E)=0.874 E(BOND)=871.156 E(ANGL)=380.123 | | E(DIHE)=3890.864 E(IMPR)=107.733 E(VDW )=2156.666 E(ELEC)=-35447.551 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=36.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-27998.253 grad(E)=1.220 E(BOND)=870.451 E(ANGL)=380.023 | | E(DIHE)=3890.375 E(IMPR)=108.256 E(VDW )=2159.803 E(ELEC)=-35451.786 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=35.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-27998.491 grad(E)=0.887 E(BOND)=870.478 E(ANGL)=379.960 | | E(DIHE)=3890.492 E(IMPR)=107.688 E(VDW )=2158.998 E(ELEC)=-35450.726 | | E(HARM)=0.000 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=35.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-28000.578 grad(E)=0.776 E(BOND)=870.448 E(ANGL)=380.388 | | E(DIHE)=3890.219 E(IMPR)=107.416 E(VDW )=2161.609 E(ELEC)=-35455.222 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=35.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-28000.578 grad(E)=0.768 E(BOND)=870.443 E(ANGL)=380.380 | | E(DIHE)=3890.222 E(IMPR)=107.407 E(VDW )=2161.581 E(ELEC)=-35455.174 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=35.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-28002.516 grad(E)=0.652 E(BOND)=870.662 E(ANGL)=380.401 | | E(DIHE)=3890.114 E(IMPR)=107.446 E(VDW )=2163.631 E(ELEC)=-35459.378 | | E(HARM)=0.000 E(CDIH)=8.592 E(NCS )=0.000 E(NOE )=36.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-28002.629 grad(E)=0.819 E(BOND)=870.854 E(ANGL)=380.490 | | E(DIHE)=3890.088 E(IMPR)=107.705 E(VDW )=2164.272 E(ELEC)=-35460.666 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=36.025 | | 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= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-28004.085 grad(E)=1.107 E(BOND)=871.260 E(ANGL)=379.949 | | E(DIHE)=3889.959 E(IMPR)=108.383 E(VDW )=2167.119 E(ELEC)=-35465.508 | | E(HARM)=0.000 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=36.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-28004.219 grad(E)=0.838 E(BOND)=871.079 E(ANGL)=380.018 | | E(DIHE)=3889.986 E(IMPR)=107.933 E(VDW )=2166.469 E(ELEC)=-35464.420 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=36.065 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-28006.156 grad(E)=0.632 E(BOND)=871.065 E(ANGL)=379.277 | | E(DIHE)=3889.922 E(IMPR)=107.564 E(VDW )=2168.786 E(ELEC)=-35467.541 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=36.117 | | 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= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-28006.254 grad(E)=0.775 E(BOND)=871.176 E(ANGL)=379.144 | | E(DIHE)=3889.911 E(IMPR)=107.688 E(VDW )=2169.448 E(ELEC)=-35468.414 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=36.132 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-28008.161 grad(E)=0.811 E(BOND)=871.313 E(ANGL)=378.878 | | E(DIHE)=3889.725 E(IMPR)=107.572 E(VDW )=2172.097 E(ELEC)=-35472.509 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=36.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-28008.180 grad(E)=0.896 E(BOND)=871.375 E(ANGL)=378.880 | | E(DIHE)=3889.706 E(IMPR)=107.660 E(VDW )=2172.395 E(ELEC)=-35472.961 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=36.219 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-28009.573 grad(E)=0.999 E(BOND)=872.318 E(ANGL)=379.144 | | E(DIHE)=3889.551 E(IMPR)=107.742 E(VDW )=2175.386 E(ELEC)=-35478.550 | | E(HARM)=0.000 E(CDIH)=8.518 E(NCS )=0.000 E(NOE )=36.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-28009.689 grad(E)=0.758 E(BOND)=872.041 E(ANGL)=379.036 | | E(DIHE)=3889.581 E(IMPR)=107.446 E(VDW )=2174.729 E(ELEC)=-35477.340 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=36.296 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-28011.199 grad(E)=0.561 E(BOND)=872.580 E(ANGL)=379.087 | | E(DIHE)=3889.563 E(IMPR)=107.313 E(VDW )=2176.339 E(ELEC)=-35480.984 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=36.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-28011.482 grad(E)=0.786 E(BOND)=873.126 E(ANGL)=379.250 | | E(DIHE)=3889.556 E(IMPR)=107.566 E(VDW )=2177.415 E(ELEC)=-35483.377 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=36.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-28012.869 grad(E)=0.915 E(BOND)=873.880 E(ANGL)=379.453 | | E(DIHE)=3889.429 E(IMPR)=107.896 E(VDW )=2180.075 E(ELEC)=-35488.658 | | E(HARM)=0.000 E(CDIH)=8.609 E(NCS )=0.000 E(NOE )=36.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-28012.944 grad(E)=0.733 E(BOND)=873.676 E(ANGL)=379.375 | | E(DIHE)=3889.451 E(IMPR)=107.624 E(VDW )=2179.578 E(ELEC)=-35487.688 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=36.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-28014.675 grad(E)=0.518 E(BOND)=873.224 E(ANGL)=379.077 | | E(DIHE)=3889.335 E(IMPR)=107.447 E(VDW )=2181.543 E(ELEC)=-35490.262 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=36.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-28014.935 grad(E)=0.696 E(BOND)=873.194 E(ANGL)=379.068 | | E(DIHE)=3889.276 E(IMPR)=107.620 E(VDW )=2182.674 E(ELEC)=-35491.710 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=36.451 | | 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= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-28016.870 grad(E)=0.759 E(BOND)=872.373 E(ANGL)=378.415 | | E(DIHE)=3889.503 E(IMPR)=107.887 E(VDW )=2185.453 E(ELEC)=-35495.495 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=36.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-28016.881 grad(E)=0.818 E(BOND)=872.347 E(ANGL)=378.388 | | E(DIHE)=3889.522 E(IMPR)=107.978 E(VDW )=2185.681 E(ELEC)=-35495.799 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-28017.876 grad(E)=1.177 E(BOND)=872.522 E(ANGL)=378.599 | | E(DIHE)=3889.397 E(IMPR)=108.866 E(VDW )=2188.727 E(ELEC)=-35501.065 | | E(HARM)=0.000 E(CDIH)=8.657 E(NCS )=0.000 E(NOE )=36.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-28018.188 grad(E)=0.745 E(BOND)=872.357 E(ANGL)=378.458 | | E(DIHE)=3889.435 E(IMPR)=108.144 E(VDW )=2187.715 E(ELEC)=-35499.341 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=36.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-28019.635 grad(E)=0.523 E(BOND)=872.622 E(ANGL)=378.856 | | E(DIHE)=3889.282 E(IMPR)=107.959 E(VDW )=2189.376 E(ELEC)=-35502.713 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=36.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-28019.822 grad(E)=0.692 E(BOND)=872.907 E(ANGL)=379.156 | | E(DIHE)=3889.208 E(IMPR)=108.143 E(VDW )=2190.238 E(ELEC)=-35504.432 | | E(HARM)=0.000 E(CDIH)=8.548 E(NCS )=0.000 E(NOE )=36.410 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-28020.973 grad(E)=0.868 E(BOND)=873.013 E(ANGL)=379.411 | | E(DIHE)=3889.101 E(IMPR)=108.075 E(VDW )=2192.474 E(ELEC)=-35507.905 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=36.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-28021.015 grad(E)=0.723 E(BOND)=872.953 E(ANGL)=379.341 | | E(DIHE)=3889.117 E(IMPR)=107.946 E(VDW )=2192.118 E(ELEC)=-35507.359 | | E(HARM)=0.000 E(CDIH)=8.479 E(NCS )=0.000 E(NOE )=36.391 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-28022.279 grad(E)=0.625 E(BOND)=872.571 E(ANGL)=379.105 | | E(DIHE)=3889.006 E(IMPR)=107.864 E(VDW )=2193.934 E(ELEC)=-35509.631 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=36.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-28022.284 grad(E)=0.664 E(BOND)=872.563 E(ANGL)=379.102 | | E(DIHE)=3889.000 E(IMPR)=107.903 E(VDW )=2194.052 E(ELEC)=-35509.776 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=36.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-28023.534 grad(E)=0.622 E(BOND)=872.080 E(ANGL)=378.659 | | E(DIHE)=3889.039 E(IMPR)=107.816 E(VDW )=2195.700 E(ELEC)=-35511.766 | | E(HARM)=0.000 E(CDIH)=8.598 E(NCS )=0.000 E(NOE )=36.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-28023.568 grad(E)=0.731 E(BOND)=872.031 E(ANGL)=378.605 | | E(DIHE)=3889.047 E(IMPR)=107.919 E(VDW )=2196.023 E(ELEC)=-35512.149 | | E(HARM)=0.000 E(CDIH)=8.619 E(NCS )=0.000 E(NOE )=36.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-28024.926 grad(E)=0.610 E(BOND)=872.205 E(ANGL)=378.613 | | E(DIHE)=3889.010 E(IMPR)=107.647 E(VDW )=2198.048 E(ELEC)=-35515.426 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=36.322 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-28024.931 grad(E)=0.646 E(BOND)=872.233 E(ANGL)=378.625 | | E(DIHE)=3889.008 E(IMPR)=107.677 E(VDW )=2198.174 E(ELEC)=-35515.627 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=36.321 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-28026.374 grad(E)=0.455 E(BOND)=873.026 E(ANGL)=378.889 | | E(DIHE)=3888.983 E(IMPR)=107.549 E(VDW )=2199.875 E(ELEC)=-35519.565 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=36.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-28026.590 grad(E)=0.611 E(BOND)=873.661 E(ANGL)=379.171 | | E(DIHE)=3888.974 E(IMPR)=107.703 E(VDW )=2200.848 E(ELEC)=-35521.778 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=36.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-28027.959 grad(E)=0.776 E(BOND)=874.258 E(ANGL)=378.807 | | E(DIHE)=3889.109 E(IMPR)=107.640 E(VDW )=2203.410 E(ELEC)=-35526.114 | | E(HARM)=0.000 E(CDIH)=8.643 E(NCS )=0.000 E(NOE )=36.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-28027.968 grad(E)=0.718 E(BOND)=874.187 E(ANGL)=378.815 | | E(DIHE)=3889.098 E(IMPR)=107.587 E(VDW )=2203.220 E(ELEC)=-35525.798 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=36.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-28029.009 grad(E)=0.815 E(BOND)=874.394 E(ANGL)=378.374 | | E(DIHE)=3888.944 E(IMPR)=107.676 E(VDW )=2205.594 E(ELEC)=-35529.007 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=36.257 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-28029.075 grad(E)=0.640 E(BOND)=874.302 E(ANGL)=378.425 | | E(DIHE)=3888.973 E(IMPR)=107.487 E(VDW )=2205.124 E(ELEC)=-35528.379 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=36.263 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-28030.201 grad(E)=0.528 E(BOND)=874.221 E(ANGL)=378.214 | | E(DIHE)=3888.862 E(IMPR)=107.393 E(VDW )=2206.586 E(ELEC)=-35530.379 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=36.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-28030.297 grad(E)=0.690 E(BOND)=874.277 E(ANGL)=378.185 | | E(DIHE)=3888.822 E(IMPR)=107.540 E(VDW )=2207.164 E(ELEC)=-35531.157 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=36.231 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-28031.251 grad(E)=0.813 E(BOND)=874.700 E(ANGL)=378.412 | | E(DIHE)=3888.806 E(IMPR)=107.605 E(VDW )=2209.182 E(ELEC)=-35534.696 | | E(HARM)=0.000 E(CDIH)=8.528 E(NCS )=0.000 E(NOE )=36.212 | | 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= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-28031.299 grad(E)=0.656 E(BOND)=874.584 E(ANGL)=378.346 | | E(DIHE)=3888.808 E(IMPR)=107.446 E(VDW )=2208.815 E(ELEC)=-35534.061 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=36.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-28032.504 grad(E)=0.480 E(BOND)=874.923 E(ANGL)=378.633 | | E(DIHE)=3888.781 E(IMPR)=107.319 E(VDW )=2210.363 E(ELEC)=-35537.270 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=36.221 | | 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= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-28032.653 grad(E)=0.639 E(BOND)=875.210 E(ANGL)=378.854 | | E(DIHE)=3888.773 E(IMPR)=107.481 E(VDW )=2211.141 E(ELEC)=-35538.855 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=36.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-28033.834 grad(E)=0.775 E(BOND)=875.274 E(ANGL)=379.133 | | E(DIHE)=3888.700 E(IMPR)=107.643 E(VDW )=2213.513 E(ELEC)=-35542.903 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=36.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-28033.842 grad(E)=0.714 E(BOND)=875.249 E(ANGL)=379.099 | | E(DIHE)=3888.705 E(IMPR)=107.572 E(VDW )=2213.332 E(ELEC)=-35542.598 | | E(HARM)=0.000 E(CDIH)=8.549 E(NCS )=0.000 E(NOE )=36.251 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-28034.986 grad(E)=0.629 E(BOND)=874.935 E(ANGL)=379.182 | | E(DIHE)=3888.524 E(IMPR)=107.577 E(VDW )=2215.478 E(ELEC)=-35545.477 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=36.287 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-28034.988 grad(E)=0.606 E(BOND)=874.937 E(ANGL)=379.173 | | E(DIHE)=3888.530 E(IMPR)=107.550 E(VDW )=2215.399 E(ELEC)=-35545.372 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=36.286 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-28036.080 grad(E)=0.426 E(BOND)=874.485 E(ANGL)=379.076 | | E(DIHE)=3888.354 E(IMPR)=107.383 E(VDW )=2216.739 E(ELEC)=-35546.836 | | E(HARM)=0.000 E(CDIH)=8.405 E(NCS )=0.000 E(NOE )=36.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-28036.210 grad(E)=0.560 E(BOND)=874.379 E(ANGL)=379.106 | | E(DIHE)=3888.274 E(IMPR)=107.483 E(VDW )=2217.397 E(ELEC)=-35547.540 | | E(HARM)=0.000 E(CDIH)=8.363 E(NCS )=0.000 E(NOE )=36.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-28037.184 grad(E)=0.675 E(BOND)=874.321 E(ANGL)=378.963 | | E(DIHE)=3888.374 E(IMPR)=107.422 E(VDW )=2219.095 E(ELEC)=-35550.100 | | E(HARM)=0.000 E(CDIH)=8.375 E(NCS )=0.000 E(NOE )=36.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-28037.189 grad(E)=0.630 E(BOND)=874.310 E(ANGL)=378.963 | | E(DIHE)=3888.367 E(IMPR)=107.385 E(VDW )=2218.984 E(ELEC)=-35549.936 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=36.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-28038.255 grad(E)=0.501 E(BOND)=874.675 E(ANGL)=379.053 | | E(DIHE)=3888.505 E(IMPR)=107.105 E(VDW )=2220.571 E(ELEC)=-35553.022 | | E(HARM)=0.000 E(CDIH)=8.455 E(NCS )=0.000 E(NOE )=36.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-28038.264 grad(E)=0.547 E(BOND)=874.734 E(ANGL)=379.079 | | E(DIHE)=3888.520 E(IMPR)=107.129 E(VDW )=2220.729 E(ELEC)=-35553.326 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=36.408 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-28039.279 grad(E)=0.527 E(BOND)=874.969 E(ANGL)=379.174 | | E(DIHE)=3888.447 E(IMPR)=107.028 E(VDW )=2222.052 E(ELEC)=-35555.827 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=36.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-28039.349 grad(E)=0.681 E(BOND)=875.123 E(ANGL)=379.254 | | E(DIHE)=3888.425 E(IMPR)=107.130 E(VDW )=2222.505 E(ELEC)=-35556.671 | | E(HARM)=0.000 E(CDIH)=8.423 E(NCS )=0.000 E(NOE )=36.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-28040.052 grad(E)=0.807 E(BOND)=875.492 E(ANGL)=379.179 | | E(DIHE)=3888.380 E(IMPR)=107.167 E(VDW )=2224.279 E(ELEC)=-35559.462 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=36.519 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-28040.152 grad(E)=0.571 E(BOND)=875.348 E(ANGL)=379.169 | | E(DIHE)=3888.390 E(IMPR)=106.963 E(VDW )=2223.814 E(ELEC)=-35558.738 | | E(HARM)=0.000 E(CDIH)=8.400 E(NCS )=0.000 E(NOE )=36.504 | | 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= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-28041.021 grad(E)=0.396 E(BOND)=875.177 E(ANGL)=378.687 | | E(DIHE)=3888.490 E(IMPR)=106.787 E(VDW )=2224.751 E(ELEC)=-35559.857 | | E(HARM)=0.000 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=36.533 | | 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= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-28041.380 grad(E)=0.540 E(BOND)=875.195 E(ANGL)=378.265 | | E(DIHE)=3888.613 E(IMPR)=106.837 E(VDW )=2225.867 E(ELEC)=-35561.163 | | E(HARM)=0.000 E(CDIH)=8.439 E(NCS )=0.000 E(NOE )=36.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-28042.307 grad(E)=0.727 E(BOND)=875.277 E(ANGL)=377.777 | | E(DIHE)=3888.899 E(IMPR)=107.106 E(VDW )=2227.630 E(ELEC)=-35564.101 | | E(HARM)=0.000 E(CDIH)=8.477 E(NCS )=0.000 E(NOE )=36.627 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-28042.330 grad(E)=0.626 E(BOND)=875.234 E(ANGL)=377.820 | | E(DIHE)=3888.860 E(IMPR)=106.984 E(VDW )=2227.392 E(ELEC)=-35563.710 | | E(HARM)=0.000 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=36.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-28043.134 grad(E)=0.631 E(BOND)=875.548 E(ANGL)=377.758 | | E(DIHE)=3889.003 E(IMPR)=107.051 E(VDW )=2228.991 E(ELEC)=-35566.621 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=36.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-28043.154 grad(E)=0.540 E(BOND)=875.480 E(ANGL)=377.750 | | E(DIHE)=3888.984 E(IMPR)=106.963 E(VDW )=2228.776 E(ELEC)=-35566.233 | | E(HARM)=0.000 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=36.667 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-28043.998 grad(E)=0.389 E(BOND)=875.582 E(ANGL)=377.838 | | E(DIHE)=3888.892 E(IMPR)=106.852 E(VDW )=2229.891 E(ELEC)=-35568.186 | | E(HARM)=0.000 E(CDIH)=8.429 E(NCS )=0.000 E(NOE )=36.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-28044.142 grad(E)=0.533 E(BOND)=875.753 E(ANGL)=377.960 | | E(DIHE)=3888.839 E(IMPR)=106.965 E(VDW )=2230.587 E(ELEC)=-35569.388 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=36.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-28044.920 grad(E)=0.707 E(BOND)=875.590 E(ANGL)=377.786 | | E(DIHE)=3888.865 E(IMPR)=107.177 E(VDW )=2232.248 E(ELEC)=-35571.819 | | E(HARM)=0.000 E(CDIH)=8.462 E(NCS )=0.000 E(NOE )=36.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-28044.949 grad(E)=0.587 E(BOND)=875.583 E(ANGL)=377.794 | | E(DIHE)=3888.860 E(IMPR)=107.047 E(VDW )=2231.978 E(ELEC)=-35571.429 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=36.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-28045.849 grad(E)=0.466 E(BOND)=875.238 E(ANGL)=377.458 | | E(DIHE)=3888.920 E(IMPR)=106.819 E(VDW )=2233.342 E(ELEC)=-35572.937 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=36.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-28045.860 grad(E)=0.521 E(BOND)=875.220 E(ANGL)=377.432 | | E(DIHE)=3888.929 E(IMPR)=106.845 E(VDW )=2233.519 E(ELEC)=-35573.130 | | E(HARM)=0.000 E(CDIH)=8.529 E(NCS )=0.000 E(NOE )=36.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-28046.559 grad(E)=0.618 E(BOND)=874.975 E(ANGL)=377.389 | | E(DIHE)=3888.701 E(IMPR)=106.902 E(VDW )=2234.760 E(ELEC)=-35574.622 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=36.817 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-28046.560 grad(E)=0.606 E(BOND)=874.977 E(ANGL)=377.388 | | E(DIHE)=3888.706 E(IMPR)=106.892 E(VDW )=2234.736 E(ELEC)=-35574.594 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=36.816 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-28047.335 grad(E)=0.420 E(BOND)=875.007 E(ANGL)=377.603 | | E(DIHE)=3888.459 E(IMPR)=106.747 E(VDW )=2235.945 E(ELEC)=-35576.431 | | E(HARM)=0.000 E(CDIH)=8.494 E(NCS )=0.000 E(NOE )=36.841 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-28047.345 grad(E)=0.466 E(BOND)=875.032 E(ANGL)=377.642 | | E(DIHE)=3888.429 E(IMPR)=106.776 E(VDW )=2236.094 E(ELEC)=-35576.655 | | E(HARM)=0.000 E(CDIH)=8.492 E(NCS )=0.000 E(NOE )=36.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-28048.040 grad(E)=0.335 E(BOND)=875.149 E(ANGL)=377.792 | | E(DIHE)=3888.458 E(IMPR)=106.657 E(VDW )=2236.746 E(ELEC)=-35578.195 | | E(HARM)=0.000 E(CDIH)=8.490 E(NCS )=0.000 E(NOE )=36.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-28048.276 grad(E)=0.482 E(BOND)=875.431 E(ANGL)=378.040 | | E(DIHE)=3888.493 E(IMPR)=106.710 E(VDW )=2237.418 E(ELEC)=-35579.753 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=36.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-28048.941 grad(E)=0.711 E(BOND)=875.758 E(ANGL)=378.114 | | E(DIHE)=3888.323 E(IMPR)=106.851 E(VDW )=2238.686 E(ELEC)=-35582.074 | | E(HARM)=0.000 E(CDIH)=8.507 E(NCS )=0.000 E(NOE )=36.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-28049.001 grad(E)=0.543 E(BOND)=875.639 E(ANGL)=378.068 | | E(DIHE)=3888.360 E(IMPR)=106.696 E(VDW )=2238.400 E(ELEC)=-35581.559 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=36.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-28049.721 grad(E)=0.500 E(BOND)=875.699 E(ANGL)=377.871 | | E(DIHE)=3888.302 E(IMPR)=106.605 E(VDW )=2239.350 E(ELEC)=-35582.937 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=36.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-28049.721 grad(E)=0.496 E(BOND)=875.697 E(ANGL)=377.872 | | E(DIHE)=3888.303 E(IMPR)=106.602 E(VDW )=2239.343 E(ELEC)=-35582.928 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=36.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-28050.459 grad(E)=0.412 E(BOND)=875.658 E(ANGL)=377.677 | | E(DIHE)=3888.240 E(IMPR)=106.659 E(VDW )=2240.102 E(ELEC)=-35584.174 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=36.834 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-28050.501 grad(E)=0.514 E(BOND)=875.694 E(ANGL)=377.647 | | E(DIHE)=3888.223 E(IMPR)=106.770 E(VDW )=2240.334 E(ELEC)=-35584.547 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=36.823 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-28051.080 grad(E)=0.663 E(BOND)=876.006 E(ANGL)=377.610 | | E(DIHE)=3888.202 E(IMPR)=107.032 E(VDW )=2241.456 E(ELEC)=-35586.744 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=36.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-28051.121 grad(E)=0.516 E(BOND)=875.911 E(ANGL)=377.598 | | E(DIHE)=3888.205 E(IMPR)=106.876 E(VDW )=2241.223 E(ELEC)=-35586.295 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=36.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-28051.846 grad(E)=0.412 E(BOND)=876.314 E(ANGL)=377.685 | | E(DIHE)=3888.142 E(IMPR)=106.930 E(VDW )=2242.179 E(ELEC)=-35588.388 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=36.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-28051.868 grad(E)=0.484 E(BOND)=876.429 E(ANGL)=377.723 | | E(DIHE)=3888.130 E(IMPR)=107.006 E(VDW )=2242.375 E(ELEC)=-35588.811 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=36.722 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-28052.420 grad(E)=0.620 E(BOND)=876.734 E(ANGL)=377.835 | | E(DIHE)=3887.853 E(IMPR)=107.406 E(VDW )=2243.270 E(ELEC)=-35590.675 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=36.668 | | 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= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-28052.435 grad(E)=0.532 E(BOND)=876.675 E(ANGL)=377.809 | | E(DIHE)=3887.890 E(IMPR)=107.294 E(VDW )=2243.147 E(ELEC)=-35590.421 | | E(HARM)=0.000 E(CDIH)=8.496 E(NCS )=0.000 E(NOE )=36.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-28053.088 grad(E)=0.376 E(BOND)=876.717 E(ANGL)=377.783 | | E(DIHE)=3887.674 E(IMPR)=107.371 E(VDW )=2243.824 E(ELEC)=-35591.548 | | E(HARM)=0.000 E(CDIH)=8.463 E(NCS )=0.000 E(NOE )=36.628 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-28053.103 grad(E)=0.433 E(BOND)=876.750 E(ANGL)=377.795 | | E(DIHE)=3887.636 E(IMPR)=107.439 E(VDW )=2243.946 E(ELEC)=-35591.749 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=36.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1065145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-28053.726 grad(E)=0.321 E(BOND)=876.506 E(ANGL)=377.547 | | E(DIHE)=3887.633 E(IMPR)=107.395 E(VDW )=2244.387 E(ELEC)=-35592.274 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=36.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-28053.849 grad(E)=0.452 E(BOND)=876.437 E(ANGL)=377.436 | | E(DIHE)=3887.634 E(IMPR)=107.485 E(VDW )=2244.693 E(ELEC)=-35592.629 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=36.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-28054.390 grad(E)=0.619 E(BOND)=876.437 E(ANGL)=377.456 | | E(DIHE)=3887.591 E(IMPR)=107.743 E(VDW )=2245.365 E(ELEC)=-35594.037 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=36.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-28054.434 grad(E)=0.476 E(BOND)=876.403 E(ANGL)=377.430 | | E(DIHE)=3887.599 E(IMPR)=107.588 E(VDW )=2245.218 E(ELEC)=-35593.735 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=36.505 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-28055.089 grad(E)=0.382 E(BOND)=876.490 E(ANGL)=377.611 | | E(DIHE)=3887.589 E(IMPR)=107.481 E(VDW )=2245.766 E(ELEC)=-35595.017 | | E(HARM)=0.000 E(CDIH)=8.533 E(NCS )=0.000 E(NOE )=36.458 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-28055.098 grad(E)=0.429 E(BOND)=876.523 E(ANGL)=377.649 | | E(DIHE)=3887.589 E(IMPR)=107.505 E(VDW )=2245.841 E(ELEC)=-35595.188 | | E(HARM)=0.000 E(CDIH)=8.532 E(NCS )=0.000 E(NOE )=36.451 | | 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= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-28055.747 grad(E)=0.391 E(BOND)=876.358 E(ANGL)=377.568 | | E(DIHE)=3887.636 E(IMPR)=107.538 E(VDW )=2246.278 E(ELEC)=-35596.077 | | E(HARM)=0.000 E(CDIH)=8.526 E(NCS )=0.000 E(NOE )=36.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-28055.776 grad(E)=0.480 E(BOND)=876.355 E(ANGL)=377.572 | | E(DIHE)=3887.650 E(IMPR)=107.614 E(VDW )=2246.394 E(ELEC)=-35596.306 | | E(HARM)=0.000 E(CDIH)=8.527 E(NCS )=0.000 E(NOE )=36.419 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-28056.191 grad(E)=0.650 E(BOND)=876.114 E(ANGL)=377.267 | | E(DIHE)=3887.735 E(IMPR)=107.866 E(VDW )=2246.865 E(ELEC)=-35596.984 | | E(HARM)=0.000 E(CDIH)=8.543 E(NCS )=0.000 E(NOE )=36.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-28056.264 grad(E)=0.449 E(BOND)=876.147 E(ANGL)=377.331 | | E(DIHE)=3887.710 E(IMPR)=107.669 E(VDW )=2246.730 E(ELEC)=-35596.795 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=36.407 | | E(COUP)=0.000 E(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 =-28056.837 grad(E)=0.311 E(BOND)=875.952 E(ANGL)=377.070 | | E(DIHE)=3887.816 E(IMPR)=107.538 E(VDW )=2246.968 E(ELEC)=-35597.104 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=36.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-28056.910 grad(E)=0.410 E(BOND)=875.919 E(ANGL)=376.978 | | E(DIHE)=3887.872 E(IMPR)=107.571 E(VDW )=2247.093 E(ELEC)=-35597.259 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=36.396 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-28057.476 grad(E)=0.444 E(BOND)=876.062 E(ANGL)=377.074 | | E(DIHE)=3887.902 E(IMPR)=107.515 E(VDW )=2247.318 E(ELEC)=-35598.204 | | E(HARM)=0.000 E(CDIH)=8.480 E(NCS )=0.000 E(NOE )=36.377 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-28057.478 grad(E)=0.468 E(BOND)=876.077 E(ANGL)=377.084 | | E(DIHE)=3887.904 E(IMPR)=107.528 E(VDW )=2247.331 E(ELEC)=-35598.257 | | E(HARM)=0.000 E(CDIH)=8.478 E(NCS )=0.000 E(NOE )=36.376 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-28057.961 grad(E)=0.508 E(BOND)=876.460 E(ANGL)=377.327 | | E(DIHE)=3887.892 E(IMPR)=107.534 E(VDW )=2247.571 E(ELEC)=-35599.574 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=36.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-28057.972 grad(E)=0.438 E(BOND)=876.395 E(ANGL)=377.286 | | E(DIHE)=3887.893 E(IMPR)=107.487 E(VDW )=2247.539 E(ELEC)=-35599.403 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=36.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-28058.468 grad(E)=0.398 E(BOND)=876.611 E(ANGL)=377.311 | | E(DIHE)=3887.802 E(IMPR)=107.546 E(VDW )=2247.691 E(ELEC)=-35600.276 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=36.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-28058.478 grad(E)=0.459 E(BOND)=876.666 E(ANGL)=377.325 | | E(DIHE)=3887.787 E(IMPR)=107.597 E(VDW )=2247.717 E(ELEC)=-35600.422 | | E(HARM)=0.000 E(CDIH)=8.496 E(NCS )=0.000 E(NOE )=36.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-28058.920 grad(E)=0.454 E(BOND)=876.804 E(ANGL)=377.279 | | E(DIHE)=3887.642 E(IMPR)=107.709 E(VDW )=2247.805 E(ELEC)=-35601.007 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=36.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-28058.927 grad(E)=0.399 E(BOND)=876.777 E(ANGL)=377.277 | | E(DIHE)=3887.658 E(IMPR)=107.660 E(VDW )=2247.794 E(ELEC)=-35600.941 | | E(HARM)=0.000 E(CDIH)=8.485 E(NCS )=0.000 E(NOE )=36.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-28059.419 grad(E)=0.271 E(BOND)=876.681 E(ANGL)=377.243 | | E(DIHE)=3887.646 E(IMPR)=107.549 E(VDW )=2247.738 E(ELEC)=-35601.080 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=36.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-28059.544 grad(E)=0.368 E(BOND)=876.698 E(ANGL)=377.273 | | E(DIHE)=3887.639 E(IMPR)=107.562 E(VDW )=2247.697 E(ELEC)=-35601.192 | | E(HARM)=0.000 E(CDIH)=8.381 E(NCS )=0.000 E(NOE )=36.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-28060.126 grad(E)=0.359 E(BOND)=876.620 E(ANGL)=377.402 | | E(DIHE)=3887.555 E(IMPR)=107.543 E(VDW )=2247.654 E(ELEC)=-35601.720 | | E(HARM)=0.000 E(CDIH)=8.374 E(NCS )=0.000 E(NOE )=36.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-28060.133 grad(E)=0.400 E(BOND)=876.632 E(ANGL)=377.431 | | E(DIHE)=3887.546 E(IMPR)=107.565 E(VDW )=2247.650 E(ELEC)=-35601.783 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=36.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-28060.393 grad(E)=0.708 E(BOND)=876.673 E(ANGL)=377.677 | | E(DIHE)=3887.451 E(IMPR)=107.808 E(VDW )=2247.591 E(ELEC)=-35602.550 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=36.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-28060.510 grad(E)=0.432 E(BOND)=876.621 E(ANGL)=377.564 | | E(DIHE)=3887.484 E(IMPR)=107.579 E(VDW )=2247.609 E(ELEC)=-35602.277 | | E(HARM)=0.000 E(CDIH)=8.418 E(NCS )=0.000 E(NOE )=36.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-28060.945 grad(E)=0.326 E(BOND)=876.543 E(ANGL)=377.644 | | E(DIHE)=3887.477 E(IMPR)=107.505 E(VDW )=2247.536 E(ELEC)=-35602.631 | | E(HARM)=0.000 E(CDIH)=8.451 E(NCS )=0.000 E(NOE )=36.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-28060.955 grad(E)=0.376 E(BOND)=876.546 E(ANGL)=377.668 | | E(DIHE)=3887.476 E(IMPR)=107.528 E(VDW )=2247.524 E(ELEC)=-35602.692 | | E(HARM)=0.000 E(CDIH)=8.458 E(NCS )=0.000 E(NOE )=36.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-28061.371 grad(E)=0.333 E(BOND)=876.257 E(ANGL)=377.495 | | E(DIHE)=3887.488 E(IMPR)=107.456 E(VDW )=2247.479 E(ELEC)=-35602.561 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=36.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-28061.396 grad(E)=0.419 E(BOND)=876.193 E(ANGL)=377.458 | | E(DIHE)=3887.492 E(IMPR)=107.492 E(VDW )=2247.467 E(ELEC)=-35602.520 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=36.579 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 542 ========== set-i-atoms 117 MET HE1 117 MET HE2 117 MET HE3 set-j-atoms 119 ILE HG21 119 ILE HG22 119 ILE HG23 R= 4.698 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.218 E(NOE)= 2.385 ========== spectrum 1 restraint 985 ========== set-i-atoms 107 ASN HN set-j-atoms 107 ASN HD22 R= 5.442 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.202 E(NOE)= 2.045 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 15 LEU HN set-j-atoms 15 LEU HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.148 E(NOE)= 1.088 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.095 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.195 E(NOE)= 1.900 ========== spectrum 1 restraint 118 ========== set-i-atoms 144 ILE HG21 144 ILE HG22 144 ILE HG23 set-j-atoms 148 LYS HA R= 3.878 NOE= 0.00 (- 0.00/+ 3.77) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.547 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.187 E(NOE)= 1.742 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.256 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.845 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.145 E(NOE)= 1.052 ========== spectrum 1 restraint 360 ========== set-i-atoms 138 LEU HD21 138 LEU HD22 138 LEU HD23 set-j-atoms 139 HIS HN R= 4.786 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.106 E(NOE)= 0.565 ========== 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= 4.698 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.218 E(NOE)= 2.385 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.183 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.906 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.116 E(NOE)= 0.678 ========== spectrum 1 restraint 800 ========== set-i-atoms 74 LYS HD1 set-j-atoms 75 VAL HN R= 5.292 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 985 ========== set-i-atoms 107 ASN HN set-j-atoms 107 ASN HD22 R= 5.442 NOE= 0.00 (- 0.00/+ 5.24) Delta= -0.202 E(NOE)= 2.045 ========== spectrum 1 restraint 1083 ========== set-i-atoms 33 ASN HD21 set-j-atoms 39 THR HN R= 5.333 NOE= 0.00 (- 0.00/+ 5.22) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.059 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.139 E(NOE)= 0.970 ========== spectrum 1 restraint 1245 ========== set-i-atoms 19 ASN HB1 19 ASN HB2 set-j-atoms 78 GLY HN R= 4.873 NOE= 0.00 (- 0.00/+ 4.74) Delta= -0.133 E(NOE)= 0.891 ========== 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= 4.111 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.121 E(NOE)= 0.727 ========== spectrum 1 restraint 1609 ========== set-i-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 set-j-atoms 77 MET HG1 77 MET HG2 R= 3.119 NOE= 0.00 (- 0.00/+ 3.00) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.353 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.474 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 1734 ========== set-i-atoms 100 VAL HG11 100 VAL HG12 100 VAL HG13 100 VAL HG21 100 VAL HG22 100 VAL HG23 set-j-atoms 117 MET HB1 117 MET HB2 R= 4.304 NOE= 0.00 (- 0.00/+ 4.19) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 1742 ========== set-i-atoms 102 ILE HG21 102 ILE HG22 102 ILE HG23 set-j-atoms 111 MET HB1 111 MET HB2 R= 4.912 NOE= 0.00 (- 0.00/+ 4.81) Delta= -0.102 E(NOE)= 0.517 ========== 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= 4.176 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.859 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 1980 ========== set-i-atoms 167 HIS HD2 set-j-atoms 168 VAL HG11 168 VAL HG12 168 VAL HG13 168 VAL HG21 168 VAL HG22 168 VAL HG23 R= 4.452 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.112 E(NOE)= 0.623 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 24 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 24 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 24.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.191785E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.856 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.856260 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.274 1.329 -0.055 0.765 250.000 ( 86 CG | 86 ND2 ) 1.261 1.328 -0.067 1.115 250.000 ( 99 N | 99 CA ) 1.405 1.458 -0.053 0.704 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.185131E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 HE2 | 2 NE2 | 2 CE1 ) 119.903 125.190 -5.287 0.426 50.000 ( 3 CD2 | 3 NE2 | 3 HE2 ) 120.098 125.505 -5.407 0.445 50.000 ( 8 N | 8 CA | 8 HA ) 102.468 108.051 -5.582 0.475 50.000 ( 8 HA | 8 CA | 8 C ) 103.905 108.991 -5.086 0.394 50.000 ( 8 CB | 8 CA | 8 C ) 116.518 110.109 6.408 3.127 250.000 ( 36 HA | 36 CA | 36 C ) 103.924 108.991 -5.068 0.391 50.000 ( 38 HH11| 38 NH1 | 38 HH12) 114.323 120.002 -5.679 0.491 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.701 120.002 -5.301 0.428 50.000 ( 54 CA | 54 CB | 54 CG ) 119.451 114.059 5.393 2.215 250.000 ( 58 HH21| 58 NH2 | 58 HH22) 112.845 120.002 -7.157 0.780 50.000 ( 77 CB | 77 CG | 77 HG2 ) 103.610 108.724 -5.114 0.398 50.000 ( 80 HN | 80 N | 80 CA ) 112.758 119.237 -6.479 0.639 50.000 ( 79 C | 80 N | 80 HN ) 124.308 119.249 5.059 0.390 50.000 ( 86 CA | 86 CB | 86 HB1 ) 103.842 109.283 -5.441 0.451 50.000 ( 109 HN | 109 N | 109 CA ) 113.482 119.237 -5.755 0.504 50.000 ( 121 N | 121 CA | 121 HA ) 100.857 108.051 -7.194 0.788 50.000 ( 121 N | 121 CA | 121 C ) 116.696 111.140 5.556 2.351 250.000 ( 121 HA | 121 CA | 121 C ) 102.314 108.991 -6.677 0.679 50.000 ( 126 N | 126 CA | 126 HA ) 101.291 108.051 -6.759 0.696 50.000 ( 126 HA | 126 CA | 126 C ) 102.058 108.991 -6.934 0.732 50.000 ( 130 N | 130 CA | 130 C ) 104.644 111.140 -6.495 3.213 250.000 ( 141 CE | 141 NZ | 141 HZ3 ) 114.726 109.469 5.256 0.421 50.000 ( 148 HZ1 | 148 NZ | 148 HZ2 ) 113.836 108.199 5.636 0.484 50.000 ( 170 HH11| 170 NH1 | 170 HH12) 113.771 120.002 -6.231 0.591 50.000 ( 171 N | 171 CA | 171 C ) 104.634 111.140 -6.505 3.223 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.105 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10536 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -174.914 180.000 -5.086 0.788 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 173.657 180.000 6.343 1.225 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) 172.620 180.000 7.380 1.659 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 172.646 180.000 7.354 1.647 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) 172.769 180.000 7.231 1.593 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) -174.474 180.000 -5.526 0.930 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.341 180.000 5.659 0.976 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -171.848 180.000 -8.152 2.025 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.114 180.000 5.886 1.055 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.964 180.000 -5.036 0.772 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -174.597 180.000 -5.403 0.889 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) 170.680 180.000 9.320 2.646 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.573 180.000 5.427 0.897 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -172.814 180.000 -7.186 1.573 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.685 180.000 -5.315 0.860 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.118 180.000 -9.882 2.975 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.093 180.000 6.907 1.453 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.336 180.000 -5.664 0.977 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 174.091 180.000 5.909 1.064 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 172.610 180.000 7.390 1.664 100.000 0 ( 83 CA | 83 C | 84 N | 84 CA ) 174.838 180.000 5.162 0.812 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -171.765 180.000 -8.235 2.066 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -170.788 180.000 -9.212 2.585 100.000 0 ( 121 CA | 121 C | 122 N | 122 CA ) 172.823 180.000 7.177 1.569 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) 174.573 180.000 5.427 0.897 100.000 0 ( 142 CA | 142 C | 143 N | 143 CA ) 174.336 180.000 5.664 0.977 100.000 0 ( 155 CA | 155 C | 156 N | 156 CA ) 174.374 180.000 5.626 0.964 100.000 0 ( 165 CA | 165 C | 166 N | 166 CA ) -174.229 180.000 -5.771 1.014 100.000 0 ( 166 CA | 166 C | 167 N | 167 CA ) 172.527 180.000 7.473 1.701 100.000 0 ( 170 CA | 170 C | 171 N | 171 CA ) 174.753 180.000 5.247 0.839 100.000 0 ( 171 CA | 171 C | 172 N | 172 CA ) -172.198 180.000 -7.802 1.854 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 31 RMS deviation= 1.359 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35917 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 31.0000 (real) X-PLOR> X-PLOR> if ($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 7660 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 7660 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 297629 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6820.776 grad(E)=2.769 E(BOND)=86.911 E(ANGL)=316.309 | | E(DIHE)=777.498 E(IMPR)=107.492 E(VDW )=-706.540 E(ELEC)=-7447.468 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=36.579 | | 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 | ------------------------------------------------------------------------------- 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 7660 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_20.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= 7660 current= 0 HEAP: maximum use= 3189305 current use= 822672 X-PLOR: total CPU time= 1539.1000 s X-PLOR: entry time at 11:37:35 4-Feb-06 X-PLOR: exit time at 12:03:16 4-Feb-06