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 11:31:15 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_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.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_5.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4296.39 COOR>REMARK E-NOE_restraints: 34.5138 COOR>REMARK E-CDIH_restraints: 3.96768 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.862919E-02 COOR>REMARK RMS-CDIH_restraints: 0.58701 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 1 1 18 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:32:09 created by user: COOR>ATOM 1 HA1 GLY 1 57.344 23.723 -2.992 1.00 37.33 COOR>ATOM 2 HA2 GLY 1 56.220 24.113 -1.699 1.00 37.33 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 57.937000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -64.818000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.567000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.071000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.515000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.753000 X-PLOR>evaluate ($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= 2809(MAXA= 36000) NBOND= 2838(MAXB= 36000) NTHETA= 5118(MAXT= 36000) NGRP= 180(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3457(MAXA= 36000) NBOND= 3270(MAXB= 36000) NTHETA= 5334(MAXT= 36000) NGRP= 396(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2986(MAXA= 36000) NBOND= 2956(MAXB= 36000) NTHETA= 5177(MAXT= 36000) NGRP= 239(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 5393(MAXT= 36000) NGRP= 455(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 5179(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 5179(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2992(MAXA= 36000) NBOND= 2960(MAXB= 36000) NTHETA= 5179(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3640(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3112(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 5219(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3760(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 5435(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 3042(MAXB= 36000) NTHETA= 5220(MAXT= 36000) NGRP= 282(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 5436(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 3186(MAXB= 36000) NTHETA= 5292(MAXT= 36000) NGRP= 354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3979(MAXA= 36000) NBOND= 3618(MAXB= 36000) NTHETA= 5508(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3349(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 5298(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3997(MAXA= 36000) NBOND= 3630(MAXB= 36000) NTHETA= 5514(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3349(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 5298(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3997(MAXA= 36000) NBOND= 3630(MAXB= 36000) NTHETA= 5514(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3349(MAXA= 36000) NBOND= 3198(MAXB= 36000) NTHETA= 5298(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3997(MAXA= 36000) NBOND= 3630(MAXB= 36000) NTHETA= 5514(MAXT= 36000) NGRP= 576(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3556(MAXA= 36000) NBOND= 3336(MAXB= 36000) NTHETA= 5367(MAXT= 36000) NGRP= 429(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4204(MAXA= 36000) NBOND= 3768(MAXB= 36000) NTHETA= 5583(MAXT= 36000) NGRP= 645(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 5387(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 5398(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4297(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 5614(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3655(MAXA= 36000) NBOND= 3402(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 462(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3859(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 5468(MAXT= 36000) NGRP= 530(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4507(MAXA= 36000) NBOND= 3970(MAXB= 36000) NTHETA= 5684(MAXT= 36000) NGRP= 746(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 5521(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 4076(MAXB= 36000) NTHETA= 5737(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 5521(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 4076(MAXB= 36000) NTHETA= 5737(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4018(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 5521(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 4076(MAXB= 36000) NTHETA= 5737(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4105(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 5550(MAXT= 36000) NGRP= 612(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4753(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 5766(MAXT= 36000) NGRP= 828(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3828(MAXB= 36000) NTHETA= 5613(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4942(MAXA= 36000) NBOND= 4260(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4300(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4948(MAXA= 36000) NBOND= 4264(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4300(MAXA= 36000) NBOND= 3832(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4948(MAXA= 36000) NBOND= 4264(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 893(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4303(MAXA= 36000) NBOND= 3834(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 678(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4951(MAXA= 36000) NBOND= 4266(MAXB= 36000) NTHETA= 5832(MAXT= 36000) NGRP= 894(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3846(MAXB= 36000) NTHETA= 5622(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4969(MAXA= 36000) NBOND= 4278(MAXB= 36000) NTHETA= 5838(MAXT= 36000) NGRP= 900(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4321(MAXA= 36000) NBOND= 3846(MAXB= 36000) NTHETA= 5622(MAXT= 36000) NGRP= 684(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4969(MAXA= 36000) NBOND= 4278(MAXB= 36000) NTHETA= 5838(MAXT= 36000) NGRP= 900(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3896(MAXB= 36000) NTHETA= 5647(MAXT= 36000) NGRP= 709(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 4328(MAXB= 36000) NTHETA= 5863(MAXT= 36000) NGRP= 925(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 4008(MAXB= 36000) NTHETA= 5703(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5212(MAXA= 36000) NBOND= 4440(MAXB= 36000) NTHETA= 5919(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 4048(MAXB= 36000) NTHETA= 5723(MAXT= 36000) NGRP= 785(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4480(MAXB= 36000) NTHETA= 5939(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4624(MAXA= 36000) NBOND= 4048(MAXB= 36000) NTHETA= 5723(MAXT= 36000) NGRP= 785(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4480(MAXB= 36000) NTHETA= 5939(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4795(MAXA= 36000) NBOND= 4162(MAXB= 36000) NTHETA= 5780(MAXT= 36000) NGRP= 842(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5443(MAXA= 36000) NBOND= 4594(MAXB= 36000) NTHETA= 5996(MAXT= 36000) NGRP= 1058(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5020(MAXA= 36000) NBOND= 4312(MAXB= 36000) NTHETA= 5855(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5668(MAXA= 36000) NBOND= 4744(MAXB= 36000) NTHETA= 6071(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5239(MAXA= 36000) NBOND= 4458(MAXB= 36000) NTHETA= 5928(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4890(MAXB= 36000) NTHETA= 6144(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5272(MAXA= 36000) NBOND= 4480(MAXB= 36000) NTHETA= 5939(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5920(MAXA= 36000) NBOND= 4912(MAXB= 36000) NTHETA= 6155(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5317(MAXA= 36000) NBOND= 4510(MAXB= 36000) NTHETA= 5954(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5965(MAXA= 36000) NBOND= 4942(MAXB= 36000) NTHETA= 6170(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5575(MAXA= 36000) NBOND= 4682(MAXB= 36000) NTHETA= 6040(MAXT= 36000) NGRP= 1102(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6223(MAXA= 36000) NBOND= 5114(MAXB= 36000) NTHETA= 6256(MAXT= 36000) NGRP= 1318(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4820(MAXB= 36000) NTHETA= 6109(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 5252(MAXB= 36000) NTHETA= 6325(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5881(MAXA= 36000) NBOND= 4886(MAXB= 36000) NTHETA= 6142(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6529(MAXA= 36000) NBOND= 5318(MAXB= 36000) NTHETA= 6358(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5881(MAXA= 36000) NBOND= 4886(MAXB= 36000) NTHETA= 6142(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6529(MAXA= 36000) NBOND= 5318(MAXB= 36000) NTHETA= 6358(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4894(MAXB= 36000) NTHETA= 6146(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6541(MAXA= 36000) NBOND= 5326(MAXB= 36000) NTHETA= 6362(MAXT= 36000) NGRP= 1424(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 6094(MAXA= 36000) NBOND= 5028(MAXB= 36000) NTHETA= 6213(MAXT= 36000) NGRP= 1275(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6742(MAXA= 36000) NBOND= 5460(MAXB= 36000) NTHETA= 6429(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6325(MAXA= 36000) NBOND= 5182(MAXB= 36000) NTHETA= 6290(MAXT= 36000) NGRP= 1352(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6973(MAXA= 36000) NBOND= 5614(MAXB= 36000) NTHETA= 6506(MAXT= 36000) NGRP= 1568(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 6529(MAXA= 36000) NBOND= 5318(MAXB= 36000) NTHETA= 6358(MAXT= 36000) NGRP= 1420(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7177(MAXA= 36000) NBOND= 5750(MAXB= 36000) NTHETA= 6574(MAXT= 36000) NGRP= 1636(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6550(MAXA= 36000) NBOND= 5332(MAXB= 36000) NTHETA= 6365(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6790(MAXA= 36000) NBOND= 5492(MAXB= 36000) NTHETA= 6445(MAXT= 36000) NGRP= 1507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7438(MAXA= 36000) NBOND= 5924(MAXB= 36000) NTHETA= 6661(MAXT= 36000) NGRP= 1723(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6790(MAXA= 36000) NBOND= 5492(MAXB= 36000) NTHETA= 6445(MAXT= 36000) NGRP= 1507(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7438(MAXA= 36000) NBOND= 5924(MAXB= 36000) NTHETA= 6661(MAXT= 36000) NGRP= 1723(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6883(MAXA= 36000) NBOND= 5554(MAXB= 36000) NTHETA= 6476(MAXT= 36000) NGRP= 1538(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 5986(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1754(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7090(MAXA= 36000) NBOND= 5692(MAXB= 36000) NTHETA= 6545(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7738(MAXA= 36000) NBOND= 6124(MAXB= 36000) NTHETA= 6761(MAXT= 36000) NGRP= 1823(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7918(MAXA= 36000) NBOND= 6244(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7918(MAXA= 36000) NBOND= 6244(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7918(MAXA= 36000) NBOND= 6244(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7918(MAXA= 36000) NBOND= 6244(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7918(MAXA= 36000) NBOND= 6244(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7270(MAXA= 36000) NBOND= 5812(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1667(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7918(MAXA= 36000) NBOND= 6244(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1883(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7348(MAXA= 36000) NBOND= 5864(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1693(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7996(MAXA= 36000) NBOND= 6296(MAXB= 36000) NTHETA= 6847(MAXT= 36000) NGRP= 1909(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 7531(MAXA= 36000) NBOND= 5986(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1754(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8179(MAXA= 36000) NBOND= 6418(MAXB= 36000) NTHETA= 6908(MAXT= 36000) NGRP= 1970(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7531(MAXA= 36000) NBOND= 5986(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1754(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8179(MAXA= 36000) NBOND= 6418(MAXB= 36000) NTHETA= 6908(MAXT= 36000) NGRP= 1970(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7726(MAXA= 36000) NBOND= 6116(MAXB= 36000) NTHETA= 6757(MAXT= 36000) NGRP= 1819(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8374(MAXA= 36000) NBOND= 6548(MAXB= 36000) NTHETA= 6973(MAXT= 36000) NGRP= 2035(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7894(MAXA= 36000) NBOND= 6228(MAXB= 36000) NTHETA= 6813(MAXT= 36000) NGRP= 1875(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8542(MAXA= 36000) NBOND= 6660(MAXB= 36000) NTHETA= 7029(MAXT= 36000) NGRP= 2091(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8029(MAXA= 36000) NBOND= 6318(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1920(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8677(MAXA= 36000) NBOND= 6750(MAXB= 36000) NTHETA= 7074(MAXT= 36000) NGRP= 2136(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8029(MAXA= 36000) NBOND= 6318(MAXB= 36000) NTHETA= 6858(MAXT= 36000) NGRP= 1920(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8677(MAXA= 36000) NBOND= 6750(MAXB= 36000) NTHETA= 7074(MAXT= 36000) NGRP= 2136(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8107(MAXA= 36000) NBOND= 6370(MAXB= 36000) NTHETA= 6884(MAXT= 36000) NGRP= 1946(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8755(MAXA= 36000) NBOND= 6802(MAXB= 36000) NTHETA= 7100(MAXT= 36000) NGRP= 2162(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8347(MAXA= 36000) NBOND= 6530(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 2026(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8995(MAXA= 36000) NBOND= 6962(MAXB= 36000) NTHETA= 7180(MAXT= 36000) NGRP= 2242(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8425(MAXA= 36000) NBOND= 6582(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 2052(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9073(MAXA= 36000) NBOND= 7014(MAXB= 36000) NTHETA= 7206(MAXT= 36000) NGRP= 2268(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8461(MAXA= 36000) NBOND= 6606(MAXB= 36000) NTHETA= 7002(MAXT= 36000) NGRP= 2064(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9109(MAXA= 36000) NBOND= 7038(MAXB= 36000) NTHETA= 7218(MAXT= 36000) NGRP= 2280(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8548(MAXA= 36000) NBOND= 6664(MAXB= 36000) NTHETA= 7031(MAXT= 36000) NGRP= 2093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9196(MAXA= 36000) NBOND= 7096(MAXB= 36000) NTHETA= 7247(MAXT= 36000) NGRP= 2309(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8548(MAXA= 36000) NBOND= 6664(MAXB= 36000) NTHETA= 7031(MAXT= 36000) NGRP= 2093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9196(MAXA= 36000) NBOND= 7096(MAXB= 36000) NTHETA= 7247(MAXT= 36000) NGRP= 2309(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8548(MAXA= 36000) NBOND= 6664(MAXB= 36000) NTHETA= 7031(MAXT= 36000) NGRP= 2093(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9196(MAXA= 36000) NBOND= 7096(MAXB= 36000) NTHETA= 7247(MAXT= 36000) NGRP= 2309(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8593(MAXA= 36000) NBOND= 6694(MAXB= 36000) NTHETA= 7046(MAXT= 36000) NGRP= 2108(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9241(MAXA= 36000) NBOND= 7126(MAXB= 36000) NTHETA= 7262(MAXT= 36000) NGRP= 2324(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8863(MAXA= 36000) NBOND= 6874(MAXB= 36000) NTHETA= 7136(MAXT= 36000) NGRP= 2198(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9511(MAXA= 36000) NBOND= 7306(MAXB= 36000) NTHETA= 7352(MAXT= 36000) NGRP= 2414(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8953(MAXA= 36000) NBOND= 6934(MAXB= 36000) NTHETA= 7166(MAXT= 36000) NGRP= 2228(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9601(MAXA= 36000) NBOND= 7366(MAXB= 36000) NTHETA= 7382(MAXT= 36000) NGRP= 2444(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8953(MAXA= 36000) NBOND= 6934(MAXB= 36000) NTHETA= 7166(MAXT= 36000) NGRP= 2228(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9601(MAXA= 36000) NBOND= 7366(MAXB= 36000) NTHETA= 7382(MAXT= 36000) NGRP= 2444(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8953(MAXA= 36000) NBOND= 6934(MAXB= 36000) NTHETA= 7166(MAXT= 36000) NGRP= 2228(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9601(MAXA= 36000) NBOND= 7366(MAXB= 36000) NTHETA= 7382(MAXT= 36000) NGRP= 2444(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9097(MAXA= 36000) NBOND= 7030(MAXB= 36000) NTHETA= 7214(MAXT= 36000) NGRP= 2276(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9745(MAXA= 36000) NBOND= 7462(MAXB= 36000) NTHETA= 7430(MAXT= 36000) NGRP= 2492(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9172(MAXA= 36000) NBOND= 7080(MAXB= 36000) NTHETA= 7239(MAXT= 36000) NGRP= 2301(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9820(MAXA= 36000) NBOND= 7512(MAXB= 36000) NTHETA= 7455(MAXT= 36000) NGRP= 2517(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9256(MAXA= 36000) NBOND= 7136(MAXB= 36000) NTHETA= 7267(MAXT= 36000) NGRP= 2329(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9904(MAXA= 36000) NBOND= 7568(MAXB= 36000) NTHETA= 7483(MAXT= 36000) NGRP= 2545(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9283(MAXA= 36000) NBOND= 7154(MAXB= 36000) NTHETA= 7276(MAXT= 36000) NGRP= 2338(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9931(MAXA= 36000) NBOND= 7586(MAXB= 36000) NTHETA= 7492(MAXT= 36000) NGRP= 2554(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9283(MAXA= 36000) NBOND= 7154(MAXB= 36000) NTHETA= 7276(MAXT= 36000) NGRP= 2338(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9931(MAXA= 36000) NBOND= 7586(MAXB= 36000) NTHETA= 7492(MAXT= 36000) NGRP= 2554(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9283(MAXA= 36000) NBOND= 7154(MAXB= 36000) NTHETA= 7276(MAXT= 36000) NGRP= 2338(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9931(MAXA= 36000) NBOND= 7586(MAXB= 36000) NTHETA= 7492(MAXT= 36000) NGRP= 2554(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9316(MAXA= 36000) NBOND= 7176(MAXB= 36000) NTHETA= 7287(MAXT= 36000) NGRP= 2349(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9964(MAXA= 36000) NBOND= 7608(MAXB= 36000) NTHETA= 7503(MAXT= 36000) NGRP= 2565(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9382(MAXA= 36000) NBOND= 7220(MAXB= 36000) NTHETA= 7309(MAXT= 36000) NGRP= 2371(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 10030(MAXA= 36000) NBOND= 7652(MAXB= 36000) NTHETA= 7525(MAXT= 36000) NGRP= 2587(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 9382(MAXA= 36000) NBOND= 7220(MAXB= 36000) NTHETA= 7309(MAXT= 36000) NGRP= 2371(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= 9382(MAXA= 36000) NBOND= 7220(MAXB= 36000) NTHETA= 7309(MAXT= 36000) NGRP= 2371(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 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 3 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 1 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN: 2 atoms have been selected out of 9382 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 9382 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9382 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 9382 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 9382 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6588 atoms have been selected out of 9382 SELRPN: 6588 atoms have been selected out of 9382 SELRPN: 6588 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 9382 SELRPN: 2794 atoms have been selected out of 9382 SELRPN: 2794 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 19764 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22254 exclusions, 7197 interactions(1-4) and 15057 GB exclusions NBONDS: found 893753 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-19154.707 grad(E)=10.305 E(BOND)=2.908 E(ANGL)=5.013 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1512.523 E(ELEC)=-21892.575 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19248.668 grad(E)=9.261 E(BOND)=5.304 E(ANGL)=8.620 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1504.559 E(ELEC)=-21984.576 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-19570.878 grad(E)=7.490 E(BOND)=172.510 E(ANGL)=250.590 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1448.869 E(ELEC)=-22660.272 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19869.556 grad(E)=5.624 E(BOND)=396.340 E(ANGL)=111.871 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1413.086 E(ELEC)=-23008.278 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20003.915 grad(E)=6.178 E(BOND)=827.128 E(ANGL)=22.748 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1372.774 E(ELEC)=-23443.990 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20417.818 grad(E)=5.483 E(BOND)=905.289 E(ANGL)=26.848 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1383.255 E(ELEC)=-23950.634 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-20686.882 grad(E)=8.299 E(BOND)=1466.205 E(ANGL)=63.157 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1426.940 E(ELEC)=-24860.609 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-21394.805 grad(E)=11.426 E(BOND)=1223.993 E(ANGL)=160.726 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1524.954 E(ELEC)=-25521.904 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21395.252 grad(E)=11.686 E(BOND)=1224.345 E(ANGL)=172.796 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1528.948 E(ELEC)=-25538.766 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-22107.478 grad(E)=9.783 E(BOND)=1222.356 E(ANGL)=180.029 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1635.574 E(ELEC)=-26362.862 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-22115.396 grad(E)=9.034 E(BOND)=1198.483 E(ANGL)=136.417 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1620.494 E(ELEC)=-26288.213 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-22417.652 grad(E)=6.765 E(BOND)=739.326 E(ANGL)=92.490 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1597.039 E(ELEC)=-26063.932 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-22427.694 grad(E)=5.748 E(BOND)=790.200 E(ANGL)=62.849 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1600.016 E(ELEC)=-26098.185 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-22562.237 grad(E)=4.648 E(BOND)=615.287 E(ANGL)=29.345 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1593.313 E(ELEC)=-26017.605 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-22599.189 grad(E)=5.405 E(BOND)=507.353 E(ANGL)=35.504 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1588.417 E(ELEC)=-25947.887 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-22699.815 grad(E)=6.091 E(BOND)=377.883 E(ANGL)=190.603 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1558.421 E(ELEC)=-26044.146 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-22708.623 grad(E)=5.164 E(BOND)=400.963 E(ANGL)=131.425 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1564.481 E(ELEC)=-26022.917 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-22859.488 grad(E)=4.838 E(BOND)=317.404 E(ANGL)=125.756 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1552.203 E(ELEC)=-26072.275 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-23021.814 grad(E)=6.613 E(BOND)=288.782 E(ANGL)=129.506 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1538.394 E(ELEC)=-26195.921 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 894243 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-23400.918 grad(E)=7.119 E(BOND)=516.682 E(ANGL)=79.119 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1482.286 E(ELEC)=-26696.430 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-23417.099 grad(E)=8.102 E(BOND)=611.893 E(ANGL)=103.425 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1475.351 E(ELEC)=-26825.192 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-23554.599 grad(E)=7.762 E(BOND)=1246.165 E(ANGL)=123.130 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1407.786 E(ELEC)=-27549.104 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-23656.673 grad(E)=4.794 E(BOND)=925.343 E(ANGL)=36.724 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1428.306 E(ELEC)=-27264.470 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-23732.115 grad(E)=4.311 E(BOND)=822.043 E(ANGL)=32.012 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1421.651 E(ELEC)=-27225.246 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-23781.314 grad(E)=5.183 E(BOND)=707.074 E(ANGL)=42.618 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1411.628 E(ELEC)=-27160.059 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-23878.594 grad(E)=6.098 E(BOND)=600.504 E(ANGL)=111.537 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1421.931 E(ELEC)=-27229.991 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-23884.625 grad(E)=5.291 E(BOND)=615.437 E(ANGL)=79.706 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1419.253 E(ELEC)=-27216.446 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-24008.480 grad(E)=5.544 E(BOND)=565.356 E(ANGL)=114.428 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1452.538 E(ELEC)=-27358.227 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24020.915 grad(E)=6.273 E(BOND)=567.513 E(ANGL)=145.027 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1472.641 E(ELEC)=-27423.521 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-24132.958 grad(E)=4.935 E(BOND)=503.170 E(ANGL)=56.990 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1500.099 E(ELEC)=-27410.642 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-24135.178 grad(E)=4.568 E(BOND)=508.119 E(ANGL)=55.102 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1496.377 E(ELEC)=-27412.200 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-24201.209 grad(E)=4.303 E(BOND)=512.168 E(ANGL)=44.944 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1501.101 E(ELEC)=-27476.846 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-24326.690 grad(E)=5.958 E(BOND)=612.810 E(ANGL)=66.643 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1528.577 E(ELEC)=-27752.145 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-24430.093 grad(E)=7.634 E(BOND)=932.293 E(ANGL)=175.373 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1573.798 E(ELEC)=-28328.981 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-24460.801 grad(E)=5.734 E(BOND)=809.862 E(ANGL)=100.924 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1556.423 E(ELEC)=-28145.435 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-24628.903 grad(E)=5.088 E(BOND)=742.937 E(ANGL)=73.573 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1590.054 E(ELEC)=-28252.892 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-24671.165 grad(E)=6.503 E(BOND)=726.543 E(ANGL)=99.632 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1622.160 E(ELEC)=-28336.924 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895160 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-24776.960 grad(E)=6.969 E(BOND)=832.038 E(ANGL)=136.880 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1759.760 E(ELEC)=-28723.063 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-24825.341 grad(E)=5.149 E(BOND)=760.500 E(ANGL)=83.083 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1707.953 E(ELEC)=-28594.301 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-24902.294 grad(E)=4.372 E(BOND)=648.162 E(ANGL)=48.142 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1721.125 E(ELEC)=-28537.147 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | 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 | ------------------------------------------------------------------------------- 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 9382 X-PLOR> vector do (refx=x) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3609 atoms have been selected out of 9382 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 9382 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 9382 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 9382 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 9382 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 9382 SELRPN: 0 atoms have been selected out of 9382 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28146 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 22254 exclusions, 7197 interactions(1-4) and 15057 GB exclusions NBONDS: found 895148 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 =-24902.294 grad(E)=4.372 E(BOND)=648.162 E(ANGL)=48.142 | | E(DIHE)=1178.924 E(IMPR)=0.019 E(VDW )=1721.125 E(ELEC)=-28537.147 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24912.052 grad(E)=4.166 E(BOND)=646.528 E(ANGL)=47.797 | | E(DIHE)=1178.721 E(IMPR)=0.019 E(VDW )=1717.985 E(ELEC)=-28541.286 | | E(HARM)=0.001 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=34.347 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-24978.155 grad(E)=3.003 E(BOND)=645.123 E(ANGL)=51.934 | | E(DIHE)=1176.898 E(IMPR)=0.070 E(VDW )=1690.233 E(ELEC)=-28578.503 | | E(HARM)=0.135 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=32.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25006.148 grad(E)=4.102 E(BOND)=674.927 E(ANGL)=74.054 | | E(DIHE)=1174.722 E(IMPR)=0.250 E(VDW )=1658.170 E(ELEC)=-28622.990 | | E(HARM)=0.582 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=31.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-25158.519 grad(E)=3.170 E(BOND)=608.653 E(ANGL)=86.353 | | E(DIHE)=1171.305 E(IMPR)=1.711 E(VDW )=1592.133 E(ELEC)=-28651.335 | | E(HARM)=2.361 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=26.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-25279.516 grad(E)=5.052 E(BOND)=586.163 E(ANGL)=145.990 | | E(DIHE)=1164.679 E(IMPR)=8.730 E(VDW )=1479.087 E(ELEC)=-28705.805 | | E(HARM)=10.938 E(CDIH)=11.587 E(NCS )=0.000 E(NOE )=19.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-25435.383 grad(E)=7.544 E(BOND)=546.364 E(ANGL)=268.364 | | E(DIHE)=1154.625 E(IMPR)=32.477 E(VDW )=1357.828 E(ELEC)=-28867.325 | | E(HARM)=38.793 E(CDIH)=21.049 E(NCS )=0.000 E(NOE )=12.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-25472.008 grad(E)=5.027 E(BOND)=501.992 E(ANGL)=216.497 | | E(DIHE)=1157.541 E(IMPR)=23.696 E(VDW )=1389.550 E(ELEC)=-28819.289 | | E(HARM)=28.245 E(CDIH)=15.917 E(NCS )=0.000 E(NOE )=13.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-25652.885 grad(E)=4.148 E(BOND)=515.168 E(ANGL)=306.833 | | E(DIHE)=1148.987 E(IMPR)=43.489 E(VDW )=1329.707 E(ELEC)=-29073.519 | | E(HARM)=54.791 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=11.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-25653.253 grad(E)=3.969 E(BOND)=509.026 E(ANGL)=301.478 | | E(DIHE)=1149.336 E(IMPR)=42.504 E(VDW )=1331.855 E(ELEC)=-29062.602 | | E(HARM)=53.419 E(CDIH)=10.387 E(NCS )=0.000 E(NOE )=11.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-25770.244 grad(E)=3.507 E(BOND)=591.990 E(ANGL)=318.064 | | E(DIHE)=1144.566 E(IMPR)=51.508 E(VDW )=1302.718 E(ELEC)=-29265.792 | | E(HARM)=71.457 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=10.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-25770.524 grad(E)=3.676 E(BOND)=600.700 E(ANGL)=319.621 | | E(DIHE)=1144.333 E(IMPR)=52.008 E(VDW )=1301.389 E(ELEC)=-29276.197 | | E(HARM)=72.487 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=10.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-25880.444 grad(E)=3.233 E(BOND)=703.422 E(ANGL)=291.582 | | E(DIHE)=1142.088 E(IMPR)=56.032 E(VDW )=1280.707 E(ELEC)=-29457.284 | | E(HARM)=89.863 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=11.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-25881.647 grad(E)=3.566 E(BOND)=723.977 E(ANGL)=290.233 | | E(DIHE)=1141.847 E(IMPR)=56.572 E(VDW )=1278.605 E(ELEC)=-29478.294 | | E(HARM)=92.108 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=11.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-25971.338 grad(E)=3.846 E(BOND)=819.780 E(ANGL)=265.542 | | E(DIHE)=1139.524 E(IMPR)=57.351 E(VDW )=1268.954 E(ELEC)=-29649.835 | | E(HARM)=112.520 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=12.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-25973.375 grad(E)=3.324 E(BOND)=797.309 E(ANGL)=266.126 | | E(DIHE)=1139.797 E(IMPR)=57.144 E(VDW )=1269.918 E(ELEC)=-29627.595 | | E(HARM)=109.602 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=12.460 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-26079.874 grad(E)=2.894 E(BOND)=738.765 E(ANGL)=252.397 | | E(DIHE)=1138.521 E(IMPR)=55.752 E(VDW )=1268.498 E(ELEC)=-29674.858 | | E(HARM)=124.982 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=13.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-26094.507 grad(E)=4.031 E(BOND)=735.182 E(ANGL)=255.435 | | E(DIHE)=1137.981 E(IMPR)=55.638 E(VDW )=1268.821 E(ELEC)=-29700.051 | | E(HARM)=134.380 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=13.833 | | 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= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-26207.784 grad(E)=3.244 E(BOND)=600.743 E(ANGL)=254.353 | | E(DIHE)=1138.234 E(IMPR)=56.146 E(VDW )=1276.969 E(ELEC)=-29719.431 | | E(HARM)=162.940 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=16.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-26208.314 grad(E)=3.028 E(BOND)=603.848 E(ANGL)=252.839 | | E(DIHE)=1138.188 E(IMPR)=55.996 E(VDW )=1276.252 E(ELEC)=-29718.194 | | E(HARM)=160.907 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=16.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-26272.521 grad(E)=2.894 E(BOND)=558.260 E(ANGL)=256.853 | | E(DIHE)=1137.253 E(IMPR)=55.975 E(VDW )=1281.884 E(ELEC)=-29760.259 | | E(HARM)=176.553 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=17.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-26272.524 grad(E)=2.914 E(BOND)=558.290 E(ANGL)=256.950 | | E(DIHE)=1137.247 E(IMPR)=55.978 E(VDW )=1281.932 E(ELEC)=-29760.555 | | E(HARM)=176.671 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=17.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-26352.957 grad(E)=2.496 E(BOND)=546.803 E(ANGL)=246.980 | | E(DIHE)=1135.780 E(IMPR)=56.013 E(VDW )=1286.550 E(ELEC)=-29837.166 | | E(HARM)=191.991 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=17.673 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-26364.778 grad(E)=3.521 E(BOND)=563.023 E(ANGL)=248.282 | | E(DIHE)=1135.029 E(IMPR)=56.351 E(VDW )=1290.024 E(ELEC)=-29880.005 | | E(HARM)=201.522 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=17.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 895918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-26466.376 grad(E)=2.959 E(BOND)=589.763 E(ANGL)=242.376 | | E(DIHE)=1133.379 E(IMPR)=57.630 E(VDW )=1305.287 E(ELEC)=-30046.760 | | E(HARM)=229.979 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=18.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-26467.288 grad(E)=3.245 E(BOND)=598.855 E(ANGL)=244.244 | | E(DIHE)=1133.226 E(IMPR)=57.868 E(VDW )=1307.198 E(ELEC)=-30064.241 | | E(HARM)=233.292 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=18.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-26535.231 grad(E)=3.394 E(BOND)=671.114 E(ANGL)=266.942 | | E(DIHE)=1130.145 E(IMPR)=59.535 E(VDW )=1324.788 E(ELEC)=-30273.443 | | E(HARM)=263.970 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=18.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-26538.666 grad(E)=2.738 E(BOND)=646.750 E(ANGL)=259.819 | | E(DIHE)=1130.673 E(IMPR)=59.117 E(VDW )=1321.241 E(ELEC)=-30235.745 | | E(HARM)=258.043 E(CDIH)=3.037 E(NCS )=0.000 E(NOE )=18.399 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-26597.216 grad(E)=2.327 E(BOND)=671.382 E(ANGL)=264.461 | | E(DIHE)=1128.486 E(IMPR)=60.061 E(VDW )=1330.593 E(ELEC)=-30347.700 | | E(HARM)=275.808 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=17.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-26598.583 grad(E)=2.692 E(BOND)=682.460 E(ANGL)=266.859 | | E(DIHE)=1128.111 E(IMPR)=60.305 E(VDW )=1332.450 E(ELEC)=-30367.653 | | E(HARM)=279.182 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=17.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-26662.753 grad(E)=2.656 E(BOND)=690.686 E(ANGL)=267.409 | | E(DIHE)=1126.386 E(IMPR)=62.102 E(VDW )=1345.893 E(ELEC)=-30475.048 | | E(HARM)=300.154 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=16.873 | | 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= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-26663.381 grad(E)=2.931 E(BOND)=696.314 E(ANGL)=268.530 | | E(DIHE)=1126.207 E(IMPR)=62.373 E(VDW )=1347.504 E(ELEC)=-30486.872 | | E(HARM)=302.628 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=16.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-26736.601 grad(E)=2.684 E(BOND)=679.699 E(ANGL)=274.979 | | E(DIHE)=1123.698 E(IMPR)=65.244 E(VDW )=1357.727 E(ELEC)=-30587.005 | | E(HARM)=327.961 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=15.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26737.962 grad(E)=3.065 E(BOND)=684.041 E(ANGL)=278.104 | | E(DIHE)=1123.329 E(IMPR)=65.829 E(VDW )=1359.576 E(ELEC)=-30602.749 | | E(HARM)=332.263 E(CDIH)=6.013 E(NCS )=0.000 E(NOE )=15.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 896472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-26813.431 grad(E)=2.774 E(BOND)=637.168 E(ANGL)=292.484 | | E(DIHE)=1120.479 E(IMPR)=70.363 E(VDW )=1373.016 E(ELEC)=-30690.997 | | E(HARM)=364.594 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=15.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26813.436 grad(E)=2.795 E(BOND)=637.207 E(ANGL)=292.716 | | E(DIHE)=1120.458 E(IMPR)=70.404 E(VDW )=1373.132 E(ELEC)=-30691.670 | | E(HARM)=364.859 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=15.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-26869.972 grad(E)=2.889 E(BOND)=615.532 E(ANGL)=305.000 | | E(DIHE)=1119.348 E(IMPR)=73.881 E(VDW )=1390.844 E(ELEC)=-30784.940 | | E(HARM)=392.839 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=15.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-26870.541 grad(E)=2.617 E(BOND)=613.260 E(ANGL)=302.855 | | E(DIHE)=1119.443 E(IMPR)=73.525 E(VDW )=1389.132 E(ELEC)=-30776.446 | | E(HARM)=390.148 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=15.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-26928.363 grad(E)=2.274 E(BOND)=616.263 E(ANGL)=306.931 | | E(DIHE)=1117.973 E(IMPR)=75.029 E(VDW )=1401.041 E(ELEC)=-30875.389 | | E(HARM)=412.641 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=15.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-26929.872 grad(E)=2.658 E(BOND)=623.860 E(ANGL)=309.285 | | E(DIHE)=1117.709 E(IMPR)=75.388 E(VDW )=1403.526 E(ELEC)=-30894.228 | | E(HARM)=417.192 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=15.684 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 28146 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-27347.064 grad(E)=2.725 E(BOND)=623.860 E(ANGL)=309.285 | | E(DIHE)=1117.709 E(IMPR)=75.388 E(VDW )=1403.526 E(ELEC)=-30894.228 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=15.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-27356.288 grad(E)=2.322 E(BOND)=618.615 E(ANGL)=306.874 | | E(DIHE)=1117.619 E(IMPR)=75.349 E(VDW )=1403.330 E(ELEC)=-30895.276 | | E(HARM)=0.003 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=15.631 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-27379.266 grad(E)=1.946 E(BOND)=613.348 E(ANGL)=296.974 | | E(DIHE)=1117.140 E(IMPR)=75.175 E(VDW )=1402.369 E(ELEC)=-30900.989 | | E(HARM)=0.145 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=15.355 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-27404.649 grad(E)=1.435 E(BOND)=621.006 E(ANGL)=289.363 | | E(DIHE)=1116.904 E(IMPR)=74.934 E(VDW )=1401.265 E(ELEC)=-30924.615 | | E(HARM)=0.343 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=15.021 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-27415.174 grad(E)=2.111 E(BOND)=644.558 E(ANGL)=283.929 | | E(DIHE)=1116.657 E(IMPR)=74.793 E(VDW )=1400.173 E(ELEC)=-30952.536 | | E(HARM)=0.810 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=14.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-27456.110 grad(E)=1.932 E(BOND)=670.683 E(ANGL)=280.648 | | E(DIHE)=1116.227 E(IMPR)=75.031 E(VDW )=1400.817 E(ELEC)=-31020.477 | | E(HARM)=2.466 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=14.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-27456.941 grad(E)=2.220 E(BOND)=678.551 E(ANGL)=281.740 | | E(DIHE)=1116.176 E(IMPR)=75.152 E(VDW )=1401.039 E(ELEC)=-31031.620 | | E(HARM)=2.857 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=14.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-27496.778 grad(E)=2.309 E(BOND)=677.849 E(ANGL)=289.845 | | E(DIHE)=1115.170 E(IMPR)=77.096 E(VDW )=1402.768 E(ELEC)=-31085.260 | | E(HARM)=6.638 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=14.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-27496.867 grad(E)=2.205 E(BOND)=676.699 E(ANGL)=288.985 | | E(DIHE)=1115.210 E(IMPR)=76.984 E(VDW )=1402.650 E(ELEC)=-31082.849 | | E(HARM)=6.423 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=14.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-27536.421 grad(E)=2.130 E(BOND)=661.344 E(ANGL)=306.306 | | E(DIHE)=1114.435 E(IMPR)=79.528 E(VDW )=1407.335 E(ELEC)=-31133.820 | | E(HARM)=11.606 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=14.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-27536.423 grad(E)=2.146 E(BOND)=661.438 E(ANGL)=306.499 | | E(DIHE)=1114.429 E(IMPR)=79.552 E(VDW )=1407.378 E(ELEC)=-31134.220 | | E(HARM)=11.655 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=14.639 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-27574.873 grad(E)=2.202 E(BOND)=642.151 E(ANGL)=320.675 | | E(DIHE)=1113.993 E(IMPR)=82.592 E(VDW )=1415.496 E(ELEC)=-31184.522 | | E(HARM)=18.477 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=14.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-27574.909 grad(E)=2.270 E(BOND)=642.426 E(ANGL)=321.317 | | E(DIHE)=1113.980 E(IMPR)=82.697 E(VDW )=1415.776 E(ELEC)=-31186.116 | | E(HARM)=18.729 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=14.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-27620.514 grad(E)=2.135 E(BOND)=619.372 E(ANGL)=325.132 | | E(DIHE)=1112.344 E(IMPR)=86.242 E(VDW )=1423.848 E(ELEC)=-31231.819 | | E(HARM)=28.147 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=14.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-27622.024 grad(E)=2.556 E(BOND)=620.121 E(ANGL)=327.736 | | E(DIHE)=1111.999 E(IMPR)=87.078 E(VDW )=1425.835 E(ELEC)=-31241.911 | | E(HARM)=30.575 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=14.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-27681.850 grad(E)=2.100 E(BOND)=610.299 E(ANGL)=342.299 | | E(DIHE)=1109.802 E(IMPR)=91.565 E(VDW )=1438.166 E(ELEC)=-31335.897 | | E(HARM)=45.727 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=14.462 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-27686.480 grad(E)=2.723 E(BOND)=617.907 E(ANGL)=352.000 | | E(DIHE)=1109.040 E(IMPR)=93.379 E(VDW )=1443.254 E(ELEC)=-31370.834 | | E(HARM)=52.349 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=14.404 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-27739.647 grad(E)=2.907 E(BOND)=648.649 E(ANGL)=381.444 | | E(DIHE)=1106.957 E(IMPR)=100.265 E(VDW )=1463.965 E(ELEC)=-31538.557 | | E(HARM)=80.652 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=14.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-27741.384 grad(E)=2.435 E(BOND)=636.885 E(ANGL)=375.243 | | E(DIHE)=1107.249 E(IMPR)=99.139 E(VDW )=1460.596 E(ELEC)=-31513.013 | | E(HARM)=75.878 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=14.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-27787.768 grad(E)=2.338 E(BOND)=666.138 E(ANGL)=379.285 | | E(DIHE)=1104.877 E(IMPR)=103.218 E(VDW )=1472.859 E(ELEC)=-31628.433 | | E(HARM)=97.371 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=13.323 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-27787.913 grad(E)=2.471 E(BOND)=669.834 E(ANGL)=379.913 | | E(DIHE)=1104.742 E(IMPR)=103.480 E(VDW )=1473.637 E(ELEC)=-31635.315 | | E(HARM)=98.755 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=13.283 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-27849.003 grad(E)=2.264 E(BOND)=701.368 E(ANGL)=382.931 | | E(DIHE)=1101.916 E(IMPR)=106.154 E(VDW )=1488.101 E(ELEC)=-31768.233 | | E(HARM)=123.610 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=12.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-27855.738 grad(E)=3.085 E(BOND)=730.682 E(ANGL)=388.177 | | E(DIHE)=1100.681 E(IMPR)=107.606 E(VDW )=1495.280 E(ELEC)=-31829.628 | | E(HARM)=136.268 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=11.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 898082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-27929.439 grad(E)=2.599 E(BOND)=750.695 E(ANGL)=394.658 | | E(DIHE)=1097.747 E(IMPR)=111.102 E(VDW )=1518.847 E(ELEC)=-31997.659 | | E(HARM)=179.685 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=11.300 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-27930.015 grad(E)=2.833 E(BOND)=757.240 E(ANGL)=396.522 | | E(DIHE)=1097.480 E(IMPR)=111.508 E(VDW )=1521.312 E(ELEC)=-32014.091 | | E(HARM)=184.315 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=11.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-27994.358 grad(E)=2.589 E(BOND)=722.939 E(ANGL)=404.888 | | E(DIHE)=1094.997 E(IMPR)=113.446 E(VDW )=1541.420 E(ELEC)=-32115.552 | | E(HARM)=229.898 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=11.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-27994.425 grad(E)=2.671 E(BOND)=723.222 E(ANGL)=405.578 | | E(DIHE)=1094.919 E(IMPR)=113.526 E(VDW )=1542.144 E(ELEC)=-32118.953 | | E(HARM)=231.526 E(CDIH)=2.311 E(NCS )=0.000 E(NOE )=11.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-28046.419 grad(E)=2.652 E(BOND)=681.161 E(ANGL)=415.823 | | E(DIHE)=1092.629 E(IMPR)=112.826 E(VDW )=1563.332 E(ELEC)=-32201.821 | | E(HARM)=276.020 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=11.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-28046.893 grad(E)=2.411 E(BOND)=681.113 E(ANGL)=414.089 | | E(DIHE)=1092.821 E(IMPR)=112.854 E(VDW )=1561.375 E(ELEC)=-32194.546 | | E(HARM)=271.930 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=11.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-28091.577 grad(E)=2.183 E(BOND)=651.935 E(ANGL)=408.103 | | E(DIHE)=1092.342 E(IMPR)=110.693 E(VDW )=1577.341 E(ELEC)=-32250.242 | | E(HARM)=304.588 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=11.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-28091.689 grad(E)=2.293 E(BOND)=652.097 E(ANGL)=408.115 | | E(DIHE)=1092.321 E(IMPR)=110.600 E(VDW )=1578.228 E(ELEC)=-32253.191 | | E(HARM)=306.386 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=11.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-28139.326 grad(E)=2.085 E(BOND)=634.924 E(ANGL)=385.710 | | E(DIHE)=1091.631 E(IMPR)=107.394 E(VDW )=1592.932 E(ELEC)=-32303.994 | | E(HARM)=336.989 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=12.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-28140.830 grad(E)=2.478 E(BOND)=637.065 E(ANGL)=382.705 | | E(DIHE)=1091.509 E(IMPR)=106.844 E(VDW )=1596.281 E(ELEC)=-32314.826 | | E(HARM)=343.825 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=12.513 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-28181.535 grad(E)=2.477 E(BOND)=661.350 E(ANGL)=366.126 | | E(DIHE)=1090.319 E(IMPR)=103.545 E(VDW )=1617.513 E(ELEC)=-32420.446 | | E(HARM)=382.526 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=13.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-28182.788 grad(E)=2.082 E(BOND)=652.875 E(ANGL)=367.026 | | E(DIHE)=1090.474 E(IMPR)=103.924 E(VDW )=1614.187 E(ELEC)=-32404.829 | | E(HARM)=376.556 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=12.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-28215.530 grad(E)=1.598 E(BOND)=673.477 E(ANGL)=355.087 | | E(DIHE)=1090.557 E(IMPR)=102.607 E(VDW )=1630.506 E(ELEC)=-32483.684 | | E(HARM)=399.371 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=13.407 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-28215.943 grad(E)=1.774 E(BOND)=678.716 E(ANGL)=354.248 | | E(DIHE)=1090.578 E(IMPR)=102.484 E(VDW )=1632.643 E(ELEC)=-32493.608 | | E(HARM)=402.352 E(CDIH)=3.162 E(NCS )=0.000 E(NOE )=13.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-28237.283 grad(E)=1.904 E(BOND)=692.984 E(ANGL)=338.118 | | E(DIHE)=1090.391 E(IMPR)=102.166 E(VDW )=1646.807 E(ELEC)=-32542.646 | | E(HARM)=418.758 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=13.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-28237.545 grad(E)=1.712 E(BOND)=689.852 E(ANGL)=339.303 | | E(DIHE)=1090.406 E(IMPR)=102.181 E(VDW )=1645.364 E(ELEC)=-32537.782 | | E(HARM)=417.083 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=13.813 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-28262.653 grad(E)=1.459 E(BOND)=704.890 E(ANGL)=337.354 | | E(DIHE)=1089.584 E(IMPR)=102.768 E(VDW )=1651.686 E(ELEC)=-32592.483 | | E(HARM)=427.850 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=13.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 9382 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 9382 atoms have been selected out of 9382 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3609 atoms have been selected out of 9382 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47784 -3.87272 -12.16090 velocity [A/ps] : 0.00133 0.01694 -0.00066 ang. mom. [amu A/ps] :-210484.11958 170880.15012 143370.71141 kin. ener. [Kcal/mol] : 0.16204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47784 -3.87272 -12.16090 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)=-25899.523 E(kin)=2790.981 temperature=99.800 | | Etotal =-28690.503 grad(E)=1.553 E(BOND)=704.890 E(ANGL)=337.354 | | E(DIHE)=1089.584 E(IMPR)=102.768 E(VDW )=1651.686 E(ELEC)=-32592.483 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=13.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-23274.904 E(kin)=2448.542 temperature=87.555 | | Etotal =-25723.446 grad(E)=16.378 E(BOND)=1578.767 E(ANGL)=947.249 | | E(DIHE)=1087.820 E(IMPR)=154.481 E(VDW )=1603.046 E(ELEC)=-32012.326 | | E(HARM)=895.142 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=16.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24280.466 E(kin)=2372.995 temperature=84.854 | | Etotal =-26653.461 grad(E)=13.331 E(BOND)=1228.127 E(ANGL)=768.595 | | E(DIHE)=1085.371 E(IMPR)=131.460 E(VDW )=1700.821 E(ELEC)=-32288.988 | | E(HARM)=696.352 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=19.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=838.130 E(kin)=285.120 temperature=10.195 | | Etotal =696.706 grad(E)=2.392 E(BOND)=158.460 E(ANGL)=138.675 | | E(DIHE)=3.255 E(IMPR)=11.947 E(VDW )=61.761 E(ELEC)=215.999 | | E(HARM)=314.981 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=3.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-23608.101 E(kin)=2842.620 temperature=101.647 | | Etotal =-26450.721 grad(E)=15.323 E(BOND)=1181.028 E(ANGL)=911.453 | | E(DIHE)=1084.796 E(IMPR)=157.693 E(VDW )=1807.059 E(ELEC)=-32424.135 | | E(HARM)=810.303 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=17.100 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23368.791 E(kin)=2865.455 temperature=102.463 | | Etotal =-26234.245 grad(E)=14.644 E(BOND)=1300.094 E(ANGL)=874.322 | | E(DIHE)=1084.327 E(IMPR)=160.873 E(VDW )=1710.722 E(ELEC)=-32297.487 | | E(HARM)=910.708 E(CDIH)=5.128 E(NCS )=0.000 E(NOE )=17.067 | | 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)=121.167 E(kin)=208.296 temperature=7.448 | | Etotal =245.006 grad(E)=1.593 E(BOND)=145.457 E(ANGL)=104.437 | | E(DIHE)=0.926 E(IMPR)=3.110 E(VDW )=47.942 E(ELEC)=154.457 | | E(HARM)=53.870 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23824.628 E(kin)=2619.225 temperature=93.658 | | Etotal =-26443.853 grad(E)=13.988 E(BOND)=1264.111 E(ANGL)=821.458 | | E(DIHE)=1084.849 E(IMPR)=146.166 E(VDW )=1705.772 E(ELEC)=-32293.237 | | E(HARM)=803.530 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=18.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=752.569 E(kin)=350.670 temperature=12.539 | | Etotal =562.716 grad(E)=2.135 E(BOND)=156.296 E(ANGL)=133.654 | | E(DIHE)=2.449 E(IMPR)=17.102 E(VDW )=55.506 E(ELEC)=187.815 | | E(HARM)=250.089 E(CDIH)=0.974 E(NCS )=0.000 E(NOE )=2.756 | | 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 900387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-23616.643 E(kin)=2916.708 temperature=104.296 | | Etotal =-26533.351 grad(E)=13.232 E(BOND)=1213.509 E(ANGL)=756.002 | | E(DIHE)=1099.424 E(IMPR)=151.723 E(VDW )=1646.055 E(ELEC)=-32279.893 | | E(HARM)=857.267 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=18.165 | | 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)=-23616.856 E(kin)=2800.773 temperature=100.150 | | Etotal =-26417.629 grad(E)=14.236 E(BOND)=1269.448 E(ANGL)=836.092 | | E(DIHE)=1094.860 E(IMPR)=156.625 E(VDW )=1741.222 E(ELEC)=-32357.028 | | E(HARM)=817.166 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=18.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.946 E(kin)=171.082 temperature=6.118 | | Etotal =163.950 grad(E)=1.340 E(BOND)=123.035 E(ANGL)=73.248 | | E(DIHE)=3.915 E(IMPR)=3.823 E(VDW )=65.820 E(ELEC)=51.186 | | E(HARM)=20.617 E(CDIH)=1.082 E(NCS )=0.000 E(NOE )=1.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23755.371 E(kin)=2679.741 temperature=95.822 | | Etotal =-26435.112 grad(E)=14.070 E(BOND)=1265.890 E(ANGL)=826.336 | | E(DIHE)=1088.186 E(IMPR)=149.653 E(VDW )=1717.589 E(ELEC)=-32314.501 | | E(HARM)=808.075 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=18.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=622.394 E(kin)=314.739 temperature=11.254 | | Etotal =469.268 grad(E)=1.911 E(BOND)=146.075 E(ANGL)=117.239 | | E(DIHE)=5.602 E(IMPR)=14.972 E(VDW )=61.460 E(ELEC)=159.040 | | E(HARM)=204.645 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=2.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23699.166 E(kin)=2712.817 temperature=97.005 | | Etotal =-26411.983 grad(E)=14.702 E(BOND)=1336.945 E(ANGL)=837.620 | | E(DIHE)=1103.372 E(IMPR)=139.239 E(VDW )=1754.725 E(ELEC)=-32452.600 | | E(HARM)=841.971 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=20.721 | | 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)=-23659.277 E(kin)=2809.347 temperature=100.457 | | Etotal =-26468.624 grad(E)=14.216 E(BOND)=1248.779 E(ANGL)=828.967 | | E(DIHE)=1102.174 E(IMPR)=148.741 E(VDW )=1676.889 E(ELEC)=-32357.446 | | E(HARM)=857.932 E(CDIH)=5.294 E(NCS )=0.000 E(NOE )=20.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.884 E(kin)=122.001 temperature=4.363 | | Etotal =115.726 grad(E)=0.798 E(BOND)=92.050 E(ANGL)=46.762 | | E(DIHE)=3.558 E(IMPR)=4.408 E(VDW )=48.589 E(ELEC)=60.267 | | E(HARM)=6.508 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=1.886 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23731.347 E(kin)=2712.142 temperature=96.981 | | Etotal =-26443.490 grad(E)=14.107 E(BOND)=1261.612 E(ANGL)=826.994 | | E(DIHE)=1091.683 E(IMPR)=149.425 E(VDW )=1707.414 E(ELEC)=-32325.237 | | E(HARM)=820.540 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=18.966 | | 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 200 steps ----------------------- | E(kin)+E(total)=540.733 E(kin)=284.896 temperature=10.187 | | Etotal =410.753 grad(E)=1.704 E(BOND)=134.821 E(ANGL)=104.196 | | E(DIHE)=7.961 E(IMPR)=13.158 E(VDW )=61.105 E(ELEC)=142.212 | | E(HARM)=178.567 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=2.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47836 -3.86959 -12.16044 velocity [A/ps] : -0.00806 -0.00827 -0.00289 ang. mom. [amu A/ps] : 203802.99622 109506.81306 176398.47387 kin. ener. [Kcal/mol] : 0.07952 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: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3609 atoms have been selected out of 9382 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47836 -3.86959 -12.16044 velocity [A/ps] : -0.00506 0.01089 0.00893 ang. mom. [amu A/ps] :-274463.34153-168553.08341 166575.38500 kin. ener. [Kcal/mol] : 0.12555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47836 -3.86959 -12.16044 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)=-21665.558 E(kin)=5588.396 temperature=199.830 | | Etotal =-27253.954 grad(E)=14.419 E(BOND)=1336.945 E(ANGL)=837.620 | | E(DIHE)=1103.372 E(IMPR)=139.239 E(VDW )=1754.725 E(ELEC)=-32452.600 | | E(HARM)=0.000 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=20.721 | | 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 900954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17984.676 E(kin)=5278.702 temperature=188.756 | | Etotal =-23263.377 grad(E)=23.476 E(BOND)=2430.011 E(ANGL)=1515.321 | | E(DIHE)=1100.849 E(IMPR)=168.531 E(VDW )=1557.143 E(ELEC)=-31710.177 | | E(HARM)=1641.084 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=22.383 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-19436.973 E(kin)=4992.663 temperature=178.528 | | Etotal =-24429.636 grad(E)=21.193 E(BOND)=2033.522 E(ANGL)=1346.437 | | E(DIHE)=1105.732 E(IMPR)=151.785 E(VDW )=1740.654 E(ELEC)=-32141.663 | | E(HARM)=1299.355 E(CDIH)=8.117 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1184.176 E(kin)=344.545 temperature=12.320 | | Etotal =990.427 grad(E)=1.870 E(BOND)=197.939 E(ANGL)=167.686 | | E(DIHE)=4.499 E(IMPR)=11.722 E(VDW )=108.033 E(ELEC)=261.245 | | E(HARM)=565.671 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=4.052 | | 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 901525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18029.910 E(kin)=5607.898 temperature=200.527 | | Etotal =-23637.808 grad(E)=23.643 E(BOND)=2145.647 E(ANGL)=1589.673 | | E(DIHE)=1099.237 E(IMPR)=176.893 E(VDW )=1949.227 E(ELEC)=-32123.869 | | E(HARM)=1486.609 E(CDIH)=8.461 E(NCS )=0.000 E(NOE )=30.314 | | 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)=-17979.515 E(kin)=5612.054 temperature=200.676 | | Etotal =-23591.569 grad(E)=22.746 E(BOND)=2214.357 E(ANGL)=1517.207 | | E(DIHE)=1102.743 E(IMPR)=179.443 E(VDW )=1751.122 E(ELEC)=-31935.904 | | E(HARM)=1542.389 E(CDIH)=9.485 E(NCS )=0.000 E(NOE )=27.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.687 E(kin)=195.629 temperature=6.995 | | Etotal =192.393 grad(E)=1.138 E(BOND)=122.863 E(ANGL)=109.412 | | E(DIHE)=2.758 E(IMPR)=5.281 E(VDW )=120.360 E(ELEC)=145.212 | | E(HARM)=29.130 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=2.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18708.244 E(kin)=5302.359 temperature=189.602 | | Etotal =-24010.603 grad(E)=21.970 E(BOND)=2123.940 E(ANGL)=1431.822 | | E(DIHE)=1104.237 E(IMPR)=165.614 E(VDW )=1745.888 E(ELEC)=-32038.784 | | E(HARM)=1420.872 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=27.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1110.263 E(kin)=417.615 temperature=14.933 | | Etotal =827.387 grad(E)=1.732 E(BOND)=187.917 E(ANGL)=165.334 | | E(DIHE)=4.020 E(IMPR)=16.550 E(VDW )=114.482 E(ELEC)=235.058 | | E(HARM)=418.548 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18028.596 E(kin)=5636.617 temperature=201.554 | | Etotal =-23665.214 grad(E)=22.303 E(BOND)=2164.938 E(ANGL)=1414.216 | | E(DIHE)=1098.768 E(IMPR)=163.591 E(VDW )=1679.610 E(ELEC)=-31753.525 | | E(HARM)=1533.189 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=23.606 | | 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)=-18075.459 E(kin)=5591.614 temperature=199.945 | | Etotal =-23667.073 grad(E)=22.593 E(BOND)=2194.920 E(ANGL)=1483.622 | | E(DIHE)=1096.443 E(IMPR)=171.593 E(VDW )=1818.303 E(ELEC)=-31947.751 | | E(HARM)=1477.037 E(CDIH)=9.685 E(NCS )=0.000 E(NOE )=29.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.556 E(kin)=156.662 temperature=5.602 | | Etotal =153.700 grad(E)=0.844 E(BOND)=115.377 E(ANGL)=83.267 | | E(DIHE)=4.999 E(IMPR)=7.213 E(VDW )=85.630 E(ELEC)=98.385 | | E(HARM)=33.410 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=3.261 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18497.316 E(kin)=5398.777 temperature=193.050 | | Etotal =-23896.093 grad(E)=22.178 E(BOND)=2147.600 E(ANGL)=1449.089 | | E(DIHE)=1101.639 E(IMPR)=167.607 E(VDW )=1770.026 E(ELEC)=-32008.440 | | E(HARM)=1439.594 E(CDIH)=9.096 E(NCS )=0.000 E(NOE )=27.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=954.496 E(kin)=378.209 temperature=13.524 | | Etotal =700.342 grad(E)=1.524 E(BOND)=170.584 E(ANGL)=145.365 | | E(DIHE)=5.710 E(IMPR)=14.418 E(VDW )=111.116 E(ELEC)=204.702 | | E(HARM)=343.309 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18274.549 E(kin)=5714.895 temperature=204.353 | | Etotal =-23989.444 grad(E)=21.651 E(BOND)=2119.194 E(ANGL)=1336.898 | | E(DIHE)=1104.483 E(IMPR)=156.132 E(VDW )=1782.664 E(ELEC)=-31973.263 | | E(HARM)=1447.504 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=27.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18144.718 E(kin)=5636.643 temperature=201.555 | | Etotal =-23781.361 grad(E)=22.509 E(BOND)=2185.359 E(ANGL)=1450.988 | | E(DIHE)=1101.544 E(IMPR)=157.597 E(VDW )=1731.508 E(ELEC)=-31924.345 | | E(HARM)=1481.828 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=25.181 | | 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)=74.916 E(kin)=106.441 temperature=3.806 | | Etotal =127.502 grad(E)=0.553 E(BOND)=75.131 E(ANGL)=58.661 | | E(DIHE)=2.900 E(IMPR)=1.558 E(VDW )=45.908 E(ELEC)=80.682 | | E(HARM)=43.216 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=1.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18409.166 E(kin)=5458.244 temperature=195.176 | | Etotal =-23867.410 grad(E)=22.260 E(BOND)=2157.040 E(ANGL)=1449.563 | | E(DIHE)=1101.615 E(IMPR)=165.105 E(VDW )=1760.396 E(ELEC)=-31987.416 | | E(HARM)=1450.152 E(CDIH)=9.066 E(NCS )=0.000 E(NOE )=27.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=841.434 E(kin)=347.452 temperature=12.424 | | Etotal =611.876 grad(E)=1.356 E(BOND)=153.306 E(ANGL)=129.264 | | E(DIHE)=5.153 E(IMPR)=13.240 E(VDW )=100.326 E(ELEC)=185.420 | | E(HARM)=298.659 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=3.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47944 -3.86972 -12.16088 velocity [A/ps] : -0.02013 0.00471 -0.00744 ang. mom. [amu A/ps] :-120285.71215 72351.49211 127886.65351 kin. ener. [Kcal/mol] : 0.27053 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: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3609 atoms have been selected out of 9382 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47944 -3.86972 -12.16088 velocity [A/ps] : -0.00758 -0.02894 0.00354 ang. mom. [amu A/ps] : 1628.68303-248241.70830-452442.10136 kin. ener. [Kcal/mol] : 0.50861 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47944 -3.86972 -12.16088 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)=-17049.431 E(kin)=8387.517 temperature=299.921 | | Etotal =-25436.948 grad(E)=21.243 E(BOND)=2119.194 E(ANGL)=1336.898 | | E(DIHE)=1104.483 E(IMPR)=156.132 E(VDW )=1782.664 E(ELEC)=-31973.263 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=27.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 901219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-12276.607 E(kin)=8023.800 temperature=286.915 | | Etotal =-20300.407 grad(E)=29.241 E(BOND)=3307.414 E(ANGL)=2124.432 | | E(DIHE)=1099.540 E(IMPR)=200.366 E(VDW )=1485.706 E(ELEC)=-30921.092 | | E(HARM)=2356.893 E(CDIH)=11.209 E(NCS )=0.000 E(NOE )=35.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14232.313 E(kin)=7606.391 temperature=271.990 | | Etotal =-21838.704 grad(E)=26.837 E(BOND)=2879.647 E(ANGL)=1910.408 | | E(DIHE)=1099.588 E(IMPR)=175.039 E(VDW )=1704.626 E(ELEC)=-31485.213 | | E(HARM)=1838.117 E(CDIH)=10.343 E(NCS )=0.000 E(NOE )=28.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1577.377 E(kin)=410.638 temperature=14.684 | | Etotal =1359.671 grad(E)=1.700 E(BOND)=240.904 E(ANGL)=184.335 | | E(DIHE)=3.161 E(IMPR)=13.991 E(VDW )=164.859 E(ELEC)=370.019 | | E(HARM)=802.070 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=3.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-12442.932 E(kin)=8413.555 temperature=300.852 | | Etotal =-20856.487 grad(E)=29.194 E(BOND)=3104.025 E(ANGL)=2222.259 | | E(DIHE)=1105.413 E(IMPR)=203.313 E(VDW )=1974.531 E(ELEC)=-31613.589 | | E(HARM)=2101.977 E(CDIH)=9.875 E(NCS )=0.000 E(NOE )=35.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12270.258 E(kin)=8428.830 temperature=301.398 | | Etotal =-20699.088 grad(E)=28.579 E(BOND)=3153.945 E(ANGL)=2122.690 | | E(DIHE)=1100.900 E(IMPR)=204.388 E(VDW )=1774.027 E(ELEC)=-31282.089 | | E(HARM)=2181.931 E(CDIH)=12.720 E(NCS )=0.000 E(NOE )=32.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.848 E(kin)=178.554 temperature=6.385 | | Etotal =201.394 grad(E)=0.790 E(BOND)=125.538 E(ANGL)=112.384 | | E(DIHE)=3.940 E(IMPR)=3.627 E(VDW )=152.405 E(ELEC)=199.828 | | E(HARM)=43.677 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=3.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13251.286 E(kin)=8017.611 temperature=286.694 | | Etotal =-21268.896 grad(E)=27.708 E(BOND)=3016.796 E(ANGL)=2016.549 | | E(DIHE)=1100.244 E(IMPR)=189.713 E(VDW )=1739.326 E(ELEC)=-31383.651 | | E(HARM)=2010.024 E(CDIH)=11.531 E(NCS )=0.000 E(NOE )=30.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1486.414 E(kin)=518.993 temperature=18.558 | | Etotal =1126.638 grad(E)=1.586 E(BOND)=236.023 E(ANGL)=185.932 | | E(DIHE)=3.631 E(IMPR)=17.883 E(VDW )=162.502 E(ELEC)=314.225 | | E(HARM)=593.434 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=3.768 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 902718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-12449.599 E(kin)=8356.825 temperature=298.824 | | Etotal =-20806.424 grad(E)=28.287 E(BOND)=3128.817 E(ANGL)=2096.070 | | E(DIHE)=1103.948 E(IMPR)=180.986 E(VDW )=1675.130 E(ELEC)=-31205.622 | | E(HARM)=2173.512 E(CDIH)=7.473 E(NCS )=0.000 E(NOE )=33.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12519.288 E(kin)=8386.413 temperature=299.882 | | Etotal =-20905.701 grad(E)=28.334 E(BOND)=3116.827 E(ANGL)=2090.529 | | E(DIHE)=1103.188 E(IMPR)=190.903 E(VDW )=1835.802 E(ELEC)=-31389.210 | | E(HARM)=2098.041 E(CDIH)=11.746 E(NCS )=0.000 E(NOE )=36.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.250 E(kin)=145.060 temperature=5.187 | | Etotal =145.942 grad(E)=0.683 E(BOND)=98.260 E(ANGL)=85.179 | | E(DIHE)=2.170 E(IMPR)=6.172 E(VDW )=88.195 E(ELEC)=114.628 | | E(HARM)=35.294 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=5.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13007.286 E(kin)=8140.545 temperature=291.090 | | Etotal =-21147.831 grad(E)=27.917 E(BOND)=3050.140 E(ANGL)=2041.209 | | E(DIHE)=1101.225 E(IMPR)=190.110 E(VDW )=1771.485 E(ELEC)=-31385.504 | | E(HARM)=2039.363 E(CDIH)=11.603 E(NCS )=0.000 E(NOE )=32.538 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1261.891 E(kin)=465.627 temperature=16.650 | | Etotal =939.480 grad(E)=1.385 E(BOND)=206.349 E(ANGL)=163.346 | | E(DIHE)=3.505 E(IMPR)=15.040 E(VDW )=149.217 E(ELEC)=264.975 | | E(HARM)=486.737 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=5.209 | | 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 901479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12548.825 E(kin)=8594.325 temperature=307.316 | | Etotal =-21143.149 grad(E)=27.271 E(BOND)=2998.917 E(ANGL)=1959.342 | | E(DIHE)=1115.228 E(IMPR)=192.676 E(VDW )=1805.018 E(ELEC)=-31329.839 | | E(HARM)=2065.372 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=36.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12481.042 E(kin)=8411.692 temperature=300.786 | | Etotal =-20892.734 grad(E)=28.326 E(BOND)=3109.692 E(ANGL)=2092.808 | | E(DIHE)=1108.803 E(IMPR)=184.973 E(VDW )=1695.571 E(ELEC)=-31281.921 | | E(HARM)=2151.668 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=32.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.515 E(kin)=116.065 temperature=4.150 | | Etotal =123.055 grad(E)=0.614 E(BOND)=97.642 E(ANGL)=75.340 | | E(DIHE)=3.517 E(IMPR)=4.027 E(VDW )=48.486 E(ELEC)=66.832 | | E(HARM)=52.953 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=3.144 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12875.725 E(kin)=8208.331 temperature=293.514 | | Etotal =-21084.057 grad(E)=28.019 E(BOND)=3065.028 E(ANGL)=2054.109 | | E(DIHE)=1103.120 E(IMPR)=188.826 E(VDW )=1752.506 E(ELEC)=-31359.608 | | E(HARM)=2067.439 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=32.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1116.500 E(kin)=423.981 temperature=15.161 | | Etotal =823.379 grad(E)=1.251 E(BOND)=187.038 E(ANGL)=148.086 | | E(DIHE)=4.804 E(IMPR)=13.366 E(VDW )=135.527 E(ELEC)=236.193 | | E(HARM)=425.147 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=4.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47967 -3.86632 -12.16235 velocity [A/ps] : 0.01772 0.01446 -0.01415 ang. mom. [amu A/ps] : 82098.78005 112370.48156 103964.91993 kin. ener. [Kcal/mol] : 0.40549 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: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3609 atoms have been selected out of 9382 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47967 -3.86632 -12.16235 velocity [A/ps] : -0.01312 -0.00062 0.02202 ang. mom. [amu A/ps] : -24808.55651 348100.16127-391325.36562 kin. ener. [Kcal/mol] : 0.36852 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47967 -3.86632 -12.16235 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)=-11950.803 E(kin)=11257.718 temperature=402.554 | | Etotal =-23208.522 grad(E)=26.767 E(BOND)=2998.917 E(ANGL)=1959.342 | | E(DIHE)=1115.228 E(IMPR)=192.676 E(VDW )=1805.018 E(ELEC)=-31329.839 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=36.411 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 902385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6425.253 E(kin)=10757.328 temperature=384.661 | | Etotal =-17182.581 grad(E)=33.972 E(BOND)=4291.783 E(ANGL)=2791.960 | | E(DIHE)=1104.081 E(IMPR)=220.879 E(VDW )=1430.875 E(ELEC)=-30183.599 | | E(HARM)=3106.391 E(CDIH)=17.746 E(NCS )=0.000 E(NOE )=37.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8828.795 E(kin)=10274.496 temperature=367.396 | | Etotal =-19103.292 grad(E)=31.695 E(BOND)=3785.788 E(ANGL)=2515.029 | | E(DIHE)=1106.483 E(IMPR)=200.384 E(VDW )=1733.696 E(ELEC)=-30908.350 | | E(HARM)=2401.329 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=45.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1859.946 E(kin)=440.703 temperature=15.759 | | Etotal =1679.805 grad(E)=1.684 E(BOND)=289.767 E(ANGL)=216.505 | | E(DIHE)=4.052 E(IMPR)=12.233 E(VDW )=185.743 E(ELEC)=410.147 | | E(HARM)=1059.595 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6475.632 E(kin)=11298.078 temperature=403.997 | | Etotal =-17773.709 grad(E)=34.000 E(BOND)=4111.270 E(ANGL)=2886.150 | | E(DIHE)=1105.429 E(IMPR)=213.422 E(VDW )=1909.320 E(ELEC)=-30876.055 | | E(HARM)=2806.657 E(CDIH)=24.148 E(NCS )=0.000 E(NOE )=45.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6393.278 E(kin)=11209.660 temperature=400.835 | | Etotal =-17602.938 grad(E)=33.577 E(BOND)=4146.472 E(ANGL)=2765.973 | | E(DIHE)=1107.920 E(IMPR)=217.814 E(VDW )=1653.687 E(ELEC)=-30417.603 | | E(HARM)=2868.065 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=37.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.476 E(kin)=154.884 temperature=5.538 | | Etotal =159.107 grad(E)=0.570 E(BOND)=114.911 E(ANGL)=100.124 | | E(DIHE)=5.713 E(IMPR)=3.688 E(VDW )=158.329 E(ELEC)=206.104 | | E(HARM)=58.733 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=2.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7611.037 E(kin)=10742.078 temperature=384.116 | | Etotal =-18353.115 grad(E)=32.636 E(BOND)=3966.130 E(ANGL)=2640.501 | | E(DIHE)=1107.202 E(IMPR)=209.099 E(VDW )=1693.691 E(ELEC)=-30662.977 | | E(HARM)=2634.697 E(CDIH)=16.742 E(NCS )=0.000 E(NOE )=41.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1792.646 E(kin)=572.483 temperature=20.471 | | Etotal =1409.360 grad(E)=1.570 E(BOND)=284.794 E(ANGL)=210.221 | | E(DIHE)=5.005 E(IMPR)=12.553 E(VDW )=177.157 E(ELEC)=406.888 | | E(HARM)=785.848 E(CDIH)=3.738 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6760.322 E(kin)=11148.235 temperature=398.639 | | Etotal =-17908.557 grad(E)=33.114 E(BOND)=4058.788 E(ANGL)=2679.939 | | E(DIHE)=1113.609 E(IMPR)=202.503 E(VDW )=1679.604 E(ELEC)=-30507.884 | | E(HARM)=2811.335 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=39.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6706.781 E(kin)=11227.561 temperature=401.476 | | Etotal =-17934.342 grad(E)=33.299 E(BOND)=4093.226 E(ANGL)=2710.496 | | E(DIHE)=1107.807 E(IMPR)=200.466 E(VDW )=1817.799 E(ELEC)=-30676.746 | | E(HARM)=2747.538 E(CDIH)=16.055 E(NCS )=0.000 E(NOE )=49.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.406 E(kin)=140.885 temperature=5.038 | | Etotal =132.846 grad(E)=0.594 E(BOND)=99.772 E(ANGL)=84.798 | | E(DIHE)=2.594 E(IMPR)=8.260 E(VDW )=107.343 E(ELEC)=113.712 | | E(HARM)=26.196 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=3.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7309.618 E(kin)=10903.906 temperature=389.902 | | Etotal =-18213.524 grad(E)=32.857 E(BOND)=4008.495 E(ANGL)=2663.833 | | E(DIHE)=1107.403 E(IMPR)=206.221 E(VDW )=1735.061 E(ELEC)=-30667.566 | | E(HARM)=2672.311 E(CDIH)=16.513 E(NCS )=0.000 E(NOE )=44.206 | | 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)=1525.136 E(kin)=526.767 temperature=18.836 | | Etotal =1170.065 grad(E)=1.364 E(BOND)=246.941 E(ANGL)=181.514 | | E(DIHE)=4.361 E(IMPR)=12.015 E(VDW )=167.889 E(ELEC)=338.710 | | E(HARM)=644.021 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=5.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6725.636 E(kin)=11490.941 temperature=410.894 | | Etotal =-18216.577 grad(E)=32.351 E(BOND)=3886.471 E(ANGL)=2654.917 | | E(DIHE)=1114.785 E(IMPR)=199.902 E(VDW )=1741.764 E(ELEC)=-30562.548 | | E(HARM)=2690.113 E(CDIH)=16.259 E(NCS )=0.000 E(NOE )=41.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6682.710 E(kin)=11187.799 temperature=400.054 | | Etotal =-17870.510 grad(E)=33.297 E(BOND)=4082.966 E(ANGL)=2727.921 | | E(DIHE)=1117.756 E(IMPR)=205.502 E(VDW )=1673.601 E(ELEC)=-30526.279 | | E(HARM)=2794.758 E(CDIH)=16.230 E(NCS )=0.000 E(NOE )=37.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.207 E(kin)=115.634 temperature=4.135 | | Etotal =114.822 grad(E)=0.400 E(BOND)=90.442 E(ANGL)=76.009 | | E(DIHE)=3.118 E(IMPR)=3.682 E(VDW )=39.490 E(ELEC)=71.117 | | E(HARM)=35.666 E(CDIH)=3.302 E(NCS )=0.000 E(NOE )=4.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7152.891 E(kin)=10974.879 temperature=392.440 | | Etotal =-18127.770 grad(E)=32.967 E(BOND)=4027.113 E(ANGL)=2679.855 | | E(DIHE)=1109.991 E(IMPR)=206.042 E(VDW )=1719.696 E(ELEC)=-30632.245 | | E(HARM)=2702.922 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=42.413 | | 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 200 steps ----------------------- | E(kin)+E(total)=1348.510 E(kin)=475.991 temperature=17.020 | | Etotal =1025.741 grad(E)=1.213 E(BOND)=220.951 E(ANGL)=164.089 | | E(DIHE)=6.065 E(IMPR)=10.572 E(VDW )=149.125 E(ELEC)=301.746 | | E(HARM)=560.537 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47971 -3.86318 -12.15571 velocity [A/ps] : -0.04774 0.00951 0.01170 ang. mom. [amu A/ps] : -62098.24951-260566.35308 60186.11879 kin. ener. [Kcal/mol] : 1.40534 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: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3609 atoms have been selected out of 9382 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47971 -3.86318 -12.15571 velocity [A/ps] : -0.03591 0.03708 0.06522 ang. mom. [amu A/ps] : 1435.69699-107055.38428 192661.24417 kin. ener. [Kcal/mol] : 3.87842 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47971 -3.86318 -12.15571 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)=-6889.313 E(kin)=14017.377 temperature=501.234 | | Etotal =-20906.690 grad(E)=31.880 E(BOND)=3886.471 E(ANGL)=2654.917 | | E(DIHE)=1114.785 E(IMPR)=199.902 E(VDW )=1741.764 E(ELEC)=-30562.548 | | E(HARM)=0.000 E(CDIH)=16.259 E(NCS )=0.000 E(NOE )=41.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-584.128 E(kin)=13622.897 temperature=487.128 | | Etotal =-14207.025 grad(E)=38.930 E(BOND)=5175.976 E(ANGL)=3431.342 | | E(DIHE)=1126.909 E(IMPR)=243.787 E(VDW )=1377.693 E(ELEC)=-29476.885 | | E(HARM)=3846.309 E(CDIH)=18.912 E(NCS )=0.000 E(NOE )=48.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3412.359 E(kin)=12946.350 temperature=462.936 | | Etotal =-16358.709 grad(E)=36.403 E(BOND)=4669.090 E(ANGL)=3207.928 | | E(DIHE)=1120.031 E(IMPR)=215.253 E(VDW )=1636.498 E(ELEC)=-30168.038 | | E(HARM)=2890.635 E(CDIH)=20.629 E(NCS )=0.000 E(NOE )=49.264 | | 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 50 steps ----------------------- | E(kin)+E(total)=2115.545 E(kin)=466.888 temperature=16.695 | | Etotal =1942.792 grad(E)=1.662 E(BOND)=326.792 E(ANGL)=235.169 | | E(DIHE)=4.241 E(IMPR)=14.924 E(VDW )=217.757 E(ELEC)=391.950 | | E(HARM)=1312.994 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=3.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 904406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-902.735 E(kin)=13868.986 temperature=495.928 | | Etotal =-14771.721 grad(E)=39.036 E(BOND)=5101.998 E(ANGL)=3651.820 | | E(DIHE)=1113.369 E(IMPR)=233.710 E(VDW )=1790.640 E(ELEC)=-30068.189 | | E(HARM)=3330.689 E(CDIH)=22.308 E(NCS )=0.000 E(NOE )=51.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-651.194 E(kin)=14043.647 temperature=502.173 | | Etotal =-14694.841 grad(E)=38.319 E(BOND)=5093.855 E(ANGL)=3502.669 | | E(DIHE)=1118.248 E(IMPR)=236.664 E(VDW )=1591.103 E(ELEC)=-29680.068 | | E(HARM)=3367.348 E(CDIH)=21.276 E(NCS )=0.000 E(NOE )=54.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.828 E(kin)=192.233 temperature=6.874 | | Etotal =271.432 grad(E)=0.746 E(BOND)=110.046 E(ANGL)=137.471 | | E(DIHE)=4.360 E(IMPR)=6.377 E(VDW )=134.651 E(ELEC)=191.671 | | E(HARM)=168.007 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=6.946 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2031.776 E(kin)=13494.998 temperature=482.555 | | Etotal =-15526.775 grad(E)=37.361 E(BOND)=4881.473 E(ANGL)=3355.298 | | E(DIHE)=1119.140 E(IMPR)=225.959 E(VDW )=1613.801 E(ELEC)=-29924.053 | | E(HARM)=3128.991 E(CDIH)=20.953 E(NCS )=0.000 E(NOE )=51.664 | | 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 100 steps ----------------------- | E(kin)+E(total)=2039.463 E(kin)=654.587 temperature=23.407 | | Etotal =1617.459 grad(E)=1.605 E(BOND)=323.354 E(ANGL)=242.527 | | E(DIHE)=4.393 E(IMPR)=15.694 E(VDW )=182.455 E(ELEC)=393.332 | | E(HARM)=965.869 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=5.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 904581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-1020.944 E(kin)=13966.202 temperature=499.404 | | Etotal =-14987.145 grad(E)=37.885 E(BOND)=5044.884 E(ANGL)=3336.893 | | E(DIHE)=1130.981 E(IMPR)=231.331 E(VDW )=1592.090 E(ELEC)=-29688.682 | | E(HARM)=3299.517 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=51.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1018.231 E(kin)=14001.715 temperature=500.674 | | Etotal =-15019.946 grad(E)=38.008 E(BOND)=5030.415 E(ANGL)=3424.680 | | E(DIHE)=1120.067 E(IMPR)=227.509 E(VDW )=1734.750 E(ELEC)=-29955.955 | | E(HARM)=3333.137 E(CDIH)=17.824 E(NCS )=0.000 E(NOE )=47.628 | | 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)=62.202 E(kin)=163.950 temperature=5.863 | | Etotal =166.968 grad(E)=0.681 E(BOND)=101.273 E(ANGL)=110.195 | | E(DIHE)=5.042 E(IMPR)=4.053 E(VDW )=114.199 E(ELEC)=139.194 | | E(HARM)=25.162 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=8.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1693.928 E(kin)=13663.904 temperature=488.594 | | Etotal =-15357.832 grad(E)=37.576 E(BOND)=4931.120 E(ANGL)=3378.426 | | E(DIHE)=1119.449 E(IMPR)=226.475 E(VDW )=1654.117 E(ELEC)=-29934.687 | | E(HARM)=3197.040 E(CDIH)=19.910 E(NCS )=0.000 E(NOE )=50.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1732.776 E(kin)=593.021 temperature=21.205 | | Etotal =1345.545 grad(E)=1.402 E(BOND)=279.381 E(ANGL)=210.548 | | E(DIHE)=4.640 E(IMPR)=13.047 E(VDW )=172.601 E(ELEC)=331.398 | | E(HARM)=794.612 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=7.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1040.580 E(kin)=14330.517 temperature=512.431 | | Etotal =-15371.097 grad(E)=37.008 E(BOND)=4846.588 E(ANGL)=3321.397 | | E(DIHE)=1137.627 E(IMPR)=224.052 E(VDW )=1689.718 E(ELEC)=-29829.070 | | E(HARM)=3178.774 E(CDIH)=19.640 E(NCS )=0.000 E(NOE )=40.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-979.029 E(kin)=13993.966 temperature=500.397 | | Etotal =-14972.995 grad(E)=37.968 E(BOND)=5024.219 E(ANGL)=3416.944 | | E(DIHE)=1134.267 E(IMPR)=224.896 E(VDW )=1616.279 E(ELEC)=-29802.394 | | E(HARM)=3338.623 E(CDIH)=22.344 E(NCS )=0.000 E(NOE )=51.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.877 E(kin)=140.396 temperature=5.020 | | Etotal =146.028 grad(E)=0.525 E(BOND)=98.951 E(ANGL)=102.589 | | E(DIHE)=4.240 E(IMPR)=6.562 E(VDW )=32.980 E(ELEC)=64.154 | | E(HARM)=76.270 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1515.203 E(kin)=13746.419 temperature=491.545 | | Etotal =-15261.623 grad(E)=37.674 E(BOND)=4954.395 E(ANGL)=3388.055 | | E(DIHE)=1123.153 E(IMPR)=226.081 E(VDW )=1644.658 E(ELEC)=-29901.614 | | E(HARM)=3232.436 E(CDIH)=20.519 E(NCS )=0.000 E(NOE )=50.696 | | 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 200 steps ----------------------- | E(kin)+E(total)=1532.329 E(kin)=537.689 temperature=19.227 | | Etotal =1179.393 grad(E)=1.254 E(BOND)=250.226 E(ANGL)=190.150 | | E(DIHE)=7.862 E(IMPR)=11.785 E(VDW )=151.274 E(ELEC)=294.413 | | E(HARM)=691.931 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=6.688 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.01070 -0.01480 0.03804 ang. mom. [amu A/ps] :-213628.20272-357709.55426 213072.87588 kin. ener. [Kcal/mol] : 0.99839 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: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9382 SELRPN: 0 atoms have been selected out of 9382 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.04928 0.01268 -0.00508 ang. mom. [amu A/ps] :-113403.69065-618909.51082 130439.14090 kin. ener. [Kcal/mol] : 1.46619 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 22254 exclusions, 7197 interactions(1-4) and 15057 GB exclusions NBONDS: found 903304 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)=-2274.540 E(kin)=14000.076 temperature=500.615 | | Etotal =-16274.616 grad(E)=36.603 E(BOND)=4846.588 E(ANGL)=3321.397 | | E(DIHE)=3412.882 E(IMPR)=224.052 E(VDW )=1689.718 E(ELEC)=-29829.070 | | E(HARM)=0.000 E(CDIH)=19.640 E(NCS )=0.000 E(NOE )=40.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1906.089 E(kin)=14108.781 temperature=504.502 | | Etotal =-16014.870 grad(E)=36.861 E(BOND)=4679.206 E(ANGL)=3721.513 | | E(DIHE)=2879.672 E(IMPR)=277.890 E(VDW )=1260.503 E(ELEC)=-28918.148 | | E(HARM)=0.000 E(CDIH)=23.651 E(NCS )=0.000 E(NOE )=60.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1931.633 E(kin)=13941.076 temperature=498.506 | | Etotal =-15872.709 grad(E)=36.814 E(BOND)=4773.761 E(ANGL)=3606.580 | | E(DIHE)=3118.634 E(IMPR)=254.028 E(VDW )=1650.792 E(ELEC)=-29358.425 | | E(HARM)=0.000 E(CDIH)=24.698 E(NCS )=0.000 E(NOE )=57.223 | | 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)=210.376 E(kin)=163.559 temperature=5.849 | | Etotal =222.501 grad(E)=0.336 E(BOND)=104.116 E(ANGL)=110.141 | | E(DIHE)=153.090 E(IMPR)=16.067 E(VDW )=187.429 E(ELEC)=302.735 | | E(HARM)=0.000 E(CDIH)=5.579 E(NCS )=0.000 E(NOE )=9.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 906572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2331.267 E(kin)=13871.431 temperature=496.015 | | Etotal =-16202.698 grad(E)=37.118 E(BOND)=4661.877 E(ANGL)=3793.621 | | E(DIHE)=2713.028 E(IMPR)=310.565 E(VDW )=1095.018 E(ELEC)=-28891.587 | | E(HARM)=0.000 E(CDIH)=29.102 E(NCS )=0.000 E(NOE )=85.679 | | 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)=-2201.243 E(kin)=14032.392 temperature=501.771 | | Etotal =-16233.635 grad(E)=36.607 E(BOND)=4678.893 E(ANGL)=3687.912 | | E(DIHE)=2772.553 E(IMPR)=302.267 E(VDW )=1082.140 E(ELEC)=-28857.871 | | E(HARM)=0.000 E(CDIH)=27.400 E(NCS )=0.000 E(NOE )=73.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.541 E(kin)=121.149 temperature=4.332 | | Etotal =139.087 grad(E)=0.454 E(BOND)=91.783 E(ANGL)=79.887 | | E(DIHE)=46.487 E(IMPR)=12.444 E(VDW )=74.316 E(ELEC)=64.917 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=11.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2066.438 E(kin)=13986.734 temperature=500.138 | | Etotal =-16053.172 grad(E)=36.711 E(BOND)=4726.327 E(ANGL)=3647.246 | | E(DIHE)=2945.593 E(IMPR)=278.148 E(VDW )=1366.466 E(ELEC)=-29108.148 | | E(HARM)=0.000 E(CDIH)=26.049 E(NCS )=0.000 E(NOE )=65.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.950 E(kin)=150.994 temperature=5.399 | | Etotal =258.830 grad(E)=0.412 E(BOND)=109.005 E(ANGL)=104.452 | | E(DIHE)=206.741 E(IMPR)=28.075 E(VDW )=318.069 E(ELEC)=332.521 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=13.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 913242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2828.493 E(kin)=13997.142 temperature=500.510 | | Etotal =-16825.636 grad(E)=36.682 E(BOND)=4565.458 E(ANGL)=3868.764 | | E(DIHE)=2609.596 E(IMPR)=342.849 E(VDW )=1069.472 E(ELEC)=-29415.391 | | E(HARM)=0.000 E(CDIH)=36.475 E(NCS )=0.000 E(NOE )=97.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2599.245 E(kin)=14047.833 temperature=502.323 | | Etotal =-16647.078 grad(E)=36.329 E(BOND)=4630.020 E(ANGL)=3747.808 | | E(DIHE)=2657.808 E(IMPR)=320.867 E(VDW )=1067.783 E(ELEC)=-29189.304 | | E(HARM)=0.000 E(CDIH)=29.904 E(NCS )=0.000 E(NOE )=88.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.324 E(kin)=112.836 temperature=4.035 | | Etotal =192.859 grad(E)=0.508 E(BOND)=95.113 E(ANGL)=95.663 | | E(DIHE)=29.371 E(IMPR)=9.059 E(VDW )=27.898 E(ELEC)=115.924 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=7.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2244.040 E(kin)=14007.101 temperature=500.866 | | Etotal =-16251.141 grad(E)=36.584 E(BOND)=4694.225 E(ANGL)=3680.766 | | E(DIHE)=2849.665 E(IMPR)=292.387 E(VDW )=1266.905 E(ELEC)=-29135.200 | | E(HARM)=0.000 E(CDIH)=27.334 E(NCS )=0.000 E(NOE )=72.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=320.535 E(kin)=142.383 temperature=5.091 | | Etotal =368.026 grad(E)=0.481 E(BOND)=114.009 E(ANGL)=112.121 | | E(DIHE)=217.225 E(IMPR)=30.958 E(VDW )=295.854 E(ELEC)=282.235 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=15.844 | | 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 925010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3166.760 E(kin)=14077.187 temperature=503.373 | | Etotal =-17243.946 grad(E)=35.867 E(BOND)=4558.853 E(ANGL)=3626.824 | | E(DIHE)=2629.894 E(IMPR)=327.495 E(VDW )=1223.496 E(ELEC)=-29705.401 | | E(HARM)=0.000 E(CDIH)=17.146 E(NCS )=0.000 E(NOE )=77.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3016.168 E(kin)=14025.339 temperature=501.519 | | Etotal =-17041.507 grad(E)=36.062 E(BOND)=4569.545 E(ANGL)=3738.175 | | E(DIHE)=2618.632 E(IMPR)=325.986 E(VDW )=1132.674 E(ELEC)=-29527.711 | | E(HARM)=0.000 E(CDIH)=26.792 E(NCS )=0.000 E(NOE )=74.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.767 E(kin)=85.781 temperature=3.067 | | Etotal =127.271 grad(E)=0.363 E(BOND)=75.481 E(ANGL)=92.891 | | E(DIHE)=15.965 E(IMPR)=9.453 E(VDW )=39.900 E(ELEC)=82.365 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2437.072 E(kin)=14011.660 temperature=501.030 | | Etotal =-16448.732 grad(E)=36.453 E(BOND)=4663.055 E(ANGL)=3695.119 | | E(DIHE)=2791.907 E(IMPR)=300.787 E(VDW )=1233.347 E(ELEC)=-29233.328 | | E(HARM)=0.000 E(CDIH)=27.199 E(NCS )=0.000 E(NOE )=73.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=436.922 E(kin)=130.792 temperature=4.677 | | Etotal =471.974 grad(E)=0.508 E(BOND)=118.691 E(ANGL)=110.470 | | E(DIHE)=213.218 E(IMPR)=30.867 E(VDW )=263.483 E(ELEC)=300.542 | | E(HARM)=0.000 E(CDIH)=6.249 E(NCS )=0.000 E(NOE )=14.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3552.568 E(kin)=14120.432 temperature=504.919 | | Etotal =-17673.000 grad(E)=35.019 E(BOND)=4529.689 E(ANGL)=3570.706 | | E(DIHE)=2618.192 E(IMPR)=335.853 E(VDW )=1337.163 E(ELEC)=-30157.899 | | E(HARM)=0.000 E(CDIH)=29.456 E(NCS )=0.000 E(NOE )=63.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3350.253 E(kin)=14026.828 temperature=501.572 | | Etotal =-17377.080 grad(E)=35.881 E(BOND)=4545.365 E(ANGL)=3668.619 | | E(DIHE)=2633.543 E(IMPR)=331.418 E(VDW )=1300.873 E(ELEC)=-29959.535 | | E(HARM)=0.000 E(CDIH)=29.275 E(NCS )=0.000 E(NOE )=73.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.242 E(kin)=86.379 temperature=3.089 | | Etotal =139.980 grad(E)=0.466 E(BOND)=69.652 E(ANGL)=87.024 | | E(DIHE)=11.602 E(IMPR)=6.727 E(VDW )=51.646 E(ELEC)=154.116 | | E(HARM)=0.000 E(CDIH)=9.225 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2619.708 E(kin)=14014.694 temperature=501.138 | | Etotal =-16634.402 grad(E)=36.339 E(BOND)=4639.517 E(ANGL)=3689.819 | | E(DIHE)=2760.234 E(IMPR)=306.913 E(VDW )=1246.852 E(ELEC)=-29378.569 | | E(HARM)=0.000 E(CDIH)=27.614 E(NCS )=0.000 E(NOE )=73.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=536.653 E(kin)=123.347 temperature=4.411 | | Etotal =565.702 grad(E)=0.549 E(BOND)=120.235 E(ANGL)=106.723 | | E(DIHE)=201.020 E(IMPR)=30.355 E(VDW )=238.331 E(ELEC)=401.735 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=13.167 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 952221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3855.367 E(kin)=13988.681 temperature=500.208 | | Etotal =-17844.048 grad(E)=35.273 E(BOND)=4622.246 E(ANGL)=3535.452 | | E(DIHE)=2644.731 E(IMPR)=316.969 E(VDW )=1347.649 E(ELEC)=-30410.334 | | E(HARM)=0.000 E(CDIH)=25.757 E(NCS )=0.000 E(NOE )=73.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3691.605 E(kin)=14018.773 temperature=501.284 | | Etotal =-17710.378 grad(E)=35.652 E(BOND)=4506.098 E(ANGL)=3674.855 | | E(DIHE)=2613.713 E(IMPR)=325.845 E(VDW )=1317.858 E(ELEC)=-30238.727 | | E(HARM)=0.000 E(CDIH)=24.338 E(NCS )=0.000 E(NOE )=65.643 | | 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)=113.585 E(kin)=84.436 temperature=3.019 | | Etotal =141.678 grad(E)=0.361 E(BOND)=80.714 E(ANGL)=65.108 | | E(DIHE)=19.440 E(IMPR)=7.711 E(VDW )=8.930 E(ELEC)=85.316 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2798.358 E(kin)=14015.374 temperature=501.162 | | Etotal =-16813.731 grad(E)=36.224 E(BOND)=4617.280 E(ANGL)=3687.325 | | E(DIHE)=2735.814 E(IMPR)=310.068 E(VDW )=1258.687 E(ELEC)=-29521.929 | | E(HARM)=0.000 E(CDIH)=27.068 E(NCS )=0.000 E(NOE )=71.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=633.818 E(kin)=117.768 temperature=4.211 | | Etotal =656.371 grad(E)=0.582 E(BOND)=124.921 E(ANGL)=101.139 | | E(DIHE)=191.622 E(IMPR)=28.767 E(VDW )=219.199 E(ELEC)=488.329 | | E(HARM)=0.000 E(CDIH)=6.838 E(NCS )=0.000 E(NOE )=12.704 | | 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 966295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-4054.152 E(kin)=13876.033 temperature=496.180 | | Etotal =-17930.185 grad(E)=35.568 E(BOND)=4582.891 E(ANGL)=3742.438 | | E(DIHE)=2630.246 E(IMPR)=337.543 E(VDW )=1301.323 E(ELEC)=-30622.675 | | E(HARM)=0.000 E(CDIH)=23.078 E(NCS )=0.000 E(NOE )=74.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3899.988 E(kin)=14006.856 temperature=500.858 | | Etotal =-17906.844 grad(E)=35.499 E(BOND)=4477.284 E(ANGL)=3693.231 | | E(DIHE)=2650.107 E(IMPR)=323.810 E(VDW )=1358.414 E(ELEC)=-30509.051 | | E(HARM)=0.000 E(CDIH)=25.829 E(NCS )=0.000 E(NOE )=73.531 | | 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)=97.619 E(kin)=75.128 temperature=2.686 | | Etotal =127.889 grad(E)=0.270 E(BOND)=84.894 E(ANGL)=55.179 | | E(DIHE)=18.120 E(IMPR)=8.010 E(VDW )=55.952 E(ELEC)=75.568 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=8.261 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-2955.733 E(kin)=14014.157 temperature=501.119 | | Etotal =-16969.890 grad(E)=36.121 E(BOND)=4597.281 E(ANGL)=3688.169 | | E(DIHE)=2723.570 E(IMPR)=312.032 E(VDW )=1272.933 E(ELEC)=-29662.946 | | E(HARM)=0.000 E(CDIH)=26.891 E(NCS )=0.000 E(NOE )=72.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=703.065 E(kin)=112.708 temperature=4.030 | | Etotal =719.672 grad(E)=0.604 E(BOND)=129.635 E(ANGL)=95.954 | | E(DIHE)=180.055 E(IMPR)=27.232 E(VDW )=207.001 E(ELEC)=569.676 | | E(HARM)=0.000 E(CDIH)=6.526 E(NCS )=0.000 E(NOE )=12.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-4023.703 E(kin)=14025.051 temperature=501.508 | | Etotal =-18048.755 grad(E)=35.583 E(BOND)=4511.539 E(ANGL)=3641.017 | | E(DIHE)=2641.893 E(IMPR)=329.478 E(VDW )=1185.432 E(ELEC)=-30461.695 | | E(HARM)=0.000 E(CDIH)=37.490 E(NCS )=0.000 E(NOE )=66.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4025.417 E(kin)=13982.336 temperature=499.981 | | Etotal =-18007.753 grad(E)=35.446 E(BOND)=4455.611 E(ANGL)=3668.294 | | E(DIHE)=2633.812 E(IMPR)=335.537 E(VDW )=1254.535 E(ELEC)=-30440.159 | | E(HARM)=0.000 E(CDIH)=25.556 E(NCS )=0.000 E(NOE )=59.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.338 E(kin)=44.793 temperature=1.602 | | Etotal =47.972 grad(E)=0.143 E(BOND)=84.716 E(ANGL)=57.105 | | E(DIHE)=6.705 E(IMPR)=6.531 E(VDW )=80.006 E(ELEC)=90.833 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=7.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3089.444 E(kin)=14010.179 temperature=500.977 | | Etotal =-17099.623 grad(E)=36.036 E(BOND)=4579.572 E(ANGL)=3685.684 | | E(DIHE)=2712.350 E(IMPR)=314.970 E(VDW )=1270.634 E(ELEC)=-29760.098 | | E(HARM)=0.000 E(CDIH)=26.724 E(NCS )=0.000 E(NOE )=70.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=746.817 E(kin)=107.130 temperature=3.831 | | Etotal =755.836 grad(E)=0.610 E(BOND)=133.405 E(ANGL)=92.233 | | E(DIHE)=171.038 E(IMPR)=26.733 E(VDW )=195.781 E(ELEC)=592.507 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=12.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-4117.974 E(kin)=13939.666 temperature=498.455 | | Etotal =-18057.641 grad(E)=35.759 E(BOND)=4605.836 E(ANGL)=3622.580 | | E(DIHE)=2637.668 E(IMPR)=331.473 E(VDW )=1291.474 E(ELEC)=-30620.543 | | E(HARM)=0.000 E(CDIH)=19.617 E(NCS )=0.000 E(NOE )=54.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4100.910 E(kin)=13994.576 temperature=500.419 | | Etotal =-18095.486 grad(E)=35.458 E(BOND)=4462.041 E(ANGL)=3609.751 | | E(DIHE)=2642.508 E(IMPR)=327.167 E(VDW )=1209.763 E(ELEC)=-30442.201 | | E(HARM)=0.000 E(CDIH)=25.032 E(NCS )=0.000 E(NOE )=70.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.384 E(kin)=65.605 temperature=2.346 | | Etotal =65.678 grad(E)=0.226 E(BOND)=89.417 E(ANGL)=32.690 | | E(DIHE)=11.396 E(IMPR)=2.539 E(VDW )=39.066 E(ELEC)=84.680 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=6.322 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3201.829 E(kin)=14008.446 temperature=500.915 | | Etotal =-17210.275 grad(E)=35.972 E(BOND)=4566.513 E(ANGL)=3677.247 | | E(DIHE)=2704.590 E(IMPR)=316.325 E(VDW )=1263.870 E(ELEC)=-29835.887 | | E(HARM)=0.000 E(CDIH)=26.536 E(NCS )=0.000 E(NOE )=70.531 | | 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 450 steps ----------------------- | E(kin)+E(total)=772.605 E(kin)=103.459 temperature=3.700 | | Etotal =778.615 grad(E)=0.608 E(BOND)=134.433 E(ANGL)=90.830 | | E(DIHE)=162.788 E(IMPR)=25.508 E(VDW )=186.029 E(ELEC)=599.004 | | E(HARM)=0.000 E(CDIH)=6.500 E(NCS )=0.000 E(NOE )=11.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-4160.962 E(kin)=14017.901 temperature=501.253 | | Etotal =-18178.864 grad(E)=35.798 E(BOND)=4594.714 E(ANGL)=3646.471 | | E(DIHE)=2609.594 E(IMPR)=353.700 E(VDW )=1247.206 E(ELEC)=-30721.296 | | E(HARM)=0.000 E(CDIH)=22.796 E(NCS )=0.000 E(NOE )=67.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4177.019 E(kin)=13991.090 temperature=500.294 | | Etotal =-18168.109 grad(E)=35.425 E(BOND)=4478.692 E(ANGL)=3682.487 | | E(DIHE)=2605.870 E(IMPR)=341.050 E(VDW )=1345.816 E(ELEC)=-30710.416 | | E(HARM)=0.000 E(CDIH)=26.025 E(NCS )=0.000 E(NOE )=62.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.586 E(kin)=49.464 temperature=1.769 | | Etotal =51.290 grad(E)=0.191 E(BOND)=81.806 E(ANGL)=37.588 | | E(DIHE)=11.351 E(IMPR)=5.741 E(VDW )=42.545 E(ELEC)=85.079 | | E(HARM)=0.000 E(CDIH)=5.550 E(NCS )=0.000 E(NOE )=6.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-3299.348 E(kin)=14006.710 temperature=500.852 | | Etotal =-17306.058 grad(E)=35.917 E(BOND)=4557.731 E(ANGL)=3677.771 | | E(DIHE)=2694.718 E(IMPR)=318.798 E(VDW )=1272.065 E(ELEC)=-29923.340 | | E(HARM)=0.000 E(CDIH)=26.485 E(NCS )=0.000 E(NOE )=69.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=789.228 E(kin)=99.525 temperature=3.559 | | Etotal =792.748 grad(E)=0.603 E(BOND)=132.772 E(ANGL)=86.999 | | E(DIHE)=157.289 E(IMPR)=25.375 E(VDW )=178.694 E(ELEC)=626.483 | | E(HARM)=0.000 E(CDIH)=6.413 E(NCS )=0.000 E(NOE )=11.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4263.627 E(kin)=13916.351 temperature=497.621 | | Etotal =-18179.978 grad(E)=35.379 E(BOND)=4512.778 E(ANGL)=3566.946 | | E(DIHE)=2617.317 E(IMPR)=325.151 E(VDW )=1203.623 E(ELEC)=-30508.824 | | E(HARM)=0.000 E(CDIH)=28.599 E(NCS )=0.000 E(NOE )=74.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4236.875 E(kin)=13990.081 temperature=500.258 | | Etotal =-18226.955 grad(E)=35.389 E(BOND)=4444.558 E(ANGL)=3642.381 | | E(DIHE)=2609.940 E(IMPR)=335.117 E(VDW )=1177.891 E(ELEC)=-30538.036 | | E(HARM)=0.000 E(CDIH)=25.352 E(NCS )=0.000 E(NOE )=75.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.848 E(kin)=62.326 temperature=2.229 | | Etotal =64.307 grad(E)=0.233 E(BOND)=90.931 E(ANGL)=50.090 | | E(DIHE)=12.653 E(IMPR)=9.289 E(VDW )=95.163 E(ELEC)=118.174 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=8.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3384.578 E(kin)=14005.198 temperature=500.798 | | Etotal =-17389.776 grad(E)=35.869 E(BOND)=4547.443 E(ANGL)=3674.554 | | E(DIHE)=2687.011 E(IMPR)=320.281 E(VDW )=1263.504 E(ELEC)=-29979.221 | | E(HARM)=0.000 E(CDIH)=26.382 E(NCS )=0.000 E(NOE )=70.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=799.348 E(kin)=96.854 temperature=3.463 | | Etotal =801.112 grad(E)=0.598 E(BOND)=133.551 E(ANGL)=84.925 | | E(DIHE)=151.984 E(IMPR)=24.804 E(VDW )=174.885 E(ELEC)=623.938 | | E(HARM)=0.000 E(CDIH)=6.312 E(NCS )=0.000 E(NOE )=11.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4471.934 E(kin)=14015.959 temperature=501.183 | | Etotal =-18487.893 grad(E)=35.146 E(BOND)=4431.706 E(ANGL)=3626.096 | | E(DIHE)=2579.614 E(IMPR)=336.061 E(VDW )=1140.172 E(ELEC)=-30708.462 | | E(HARM)=0.000 E(CDIH)=24.156 E(NCS )=0.000 E(NOE )=82.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4321.130 E(kin)=14010.266 temperature=500.980 | | Etotal =-18331.396 grad(E)=35.304 E(BOND)=4424.151 E(ANGL)=3629.894 | | E(DIHE)=2596.646 E(IMPR)=331.735 E(VDW )=1136.175 E(ELEC)=-30539.944 | | E(HARM)=0.000 E(CDIH)=25.315 E(NCS )=0.000 E(NOE )=64.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.170 E(kin)=57.400 temperature=2.053 | | Etotal =122.353 grad(E)=0.139 E(BOND)=69.657 E(ANGL)=35.599 | | E(DIHE)=12.426 E(IMPR)=10.880 E(VDW )=58.134 E(ELEC)=79.263 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3462.624 E(kin)=14005.621 temperature=500.814 | | Etotal =-17468.244 grad(E)=35.822 E(BOND)=4537.168 E(ANGL)=3670.832 | | E(DIHE)=2679.480 E(IMPR)=321.236 E(VDW )=1252.893 E(ELEC)=-30025.948 | | E(HARM)=0.000 E(CDIH)=26.293 E(NCS )=0.000 E(NOE )=69.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=808.446 E(kin)=94.210 temperature=3.369 | | Etotal =810.726 grad(E)=0.595 E(BOND)=133.847 E(ANGL)=82.881 | | E(DIHE)=147.685 E(IMPR)=24.163 E(VDW )=171.919 E(ELEC)=617.574 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=11.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4542.691 E(kin)=14014.980 temperature=501.148 | | Etotal =-18557.671 grad(E)=35.234 E(BOND)=4433.770 E(ANGL)=3641.359 | | E(DIHE)=2598.641 E(IMPR)=331.581 E(VDW )=1276.150 E(ELEC)=-30940.423 | | E(HARM)=0.000 E(CDIH)=20.856 E(NCS )=0.000 E(NOE )=80.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4511.189 E(kin)=13992.012 temperature=500.327 | | Etotal =-18503.201 grad(E)=35.181 E(BOND)=4413.205 E(ANGL)=3670.964 | | E(DIHE)=2579.026 E(IMPR)=334.090 E(VDW )=1198.097 E(ELEC)=-30793.454 | | E(HARM)=0.000 E(CDIH)=25.143 E(NCS )=0.000 E(NOE )=69.728 | | 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 50 steps ----------------------- | E(kin)+E(total)=34.924 E(kin)=58.040 temperature=2.075 | | Etotal =64.367 grad(E)=0.208 E(BOND)=73.865 E(ANGL)=31.105 | | E(DIHE)=8.049 E(IMPR)=5.266 E(VDW )=33.195 E(ELEC)=91.493 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=4.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3543.283 E(kin)=14004.574 temperature=500.776 | | Etotal =-17547.856 grad(E)=35.773 E(BOND)=4527.633 E(ANGL)=3670.842 | | E(DIHE)=2671.753 E(IMPR)=322.224 E(VDW )=1248.678 E(ELEC)=-30084.987 | | E(HARM)=0.000 E(CDIH)=26.205 E(NCS )=0.000 E(NOE )=69.796 | | 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 650 steps ----------------------- | E(kin)+E(total)=825.513 E(kin)=92.006 temperature=3.290 | | Etotal =826.494 grad(E)=0.600 E(BOND)=134.342 E(ANGL)=80.095 | | E(DIHE)=144.412 E(IMPR)=23.512 E(VDW )=166.074 E(ELEC)=628.117 | | E(HARM)=0.000 E(CDIH)=6.278 E(NCS )=0.000 E(NOE )=11.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1049314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4554.997 E(kin)=13991.757 temperature=500.318 | | Etotal =-18546.754 grad(E)=35.100 E(BOND)=4225.480 E(ANGL)=3799.677 | | E(DIHE)=2585.869 E(IMPR)=320.183 E(VDW )=1057.135 E(ELEC)=-30651.039 | | E(HARM)=0.000 E(CDIH)=31.328 E(NCS )=0.000 E(NOE )=84.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.438 E(kin)=13983.887 temperature=500.036 | | Etotal =-18626.324 grad(E)=35.074 E(BOND)=4404.985 E(ANGL)=3650.883 | | E(DIHE)=2585.727 E(IMPR)=327.734 E(VDW )=1145.796 E(ELEC)=-30847.236 | | E(HARM)=0.000 E(CDIH)=29.260 E(NCS )=0.000 E(NOE )=76.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.475 E(kin)=57.931 temperature=2.071 | | Etotal =69.628 grad(E)=0.171 E(BOND)=82.439 E(ANGL)=57.575 | | E(DIHE)=8.531 E(IMPR)=7.035 E(VDW )=87.175 E(ELEC)=143.174 | | E(HARM)=0.000 E(CDIH)=5.680 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3621.794 E(kin)=14003.096 temperature=500.723 | | Etotal =-17624.890 grad(E)=35.723 E(BOND)=4518.872 E(ANGL)=3669.417 | | E(DIHE)=2665.608 E(IMPR)=322.618 E(VDW )=1241.329 E(ELEC)=-30139.434 | | E(HARM)=0.000 E(CDIH)=26.423 E(NCS )=0.000 E(NOE )=70.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=844.442 E(kin)=90.158 temperature=3.224 | | Etotal =843.677 grad(E)=0.607 E(BOND)=135.063 E(ANGL)=78.868 | | E(DIHE)=140.930 E(IMPR)=22.779 E(VDW )=163.877 E(ELEC)=637.457 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=11.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1056638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4569.106 E(kin)=14109.812 temperature=504.539 | | Etotal =-18678.917 grad(E)=34.998 E(BOND)=4217.635 E(ANGL)=3655.457 | | E(DIHE)=2613.849 E(IMPR)=331.513 E(VDW )=1006.751 E(ELEC)=-30601.671 | | E(HARM)=0.000 E(CDIH)=30.496 E(NCS )=0.000 E(NOE )=67.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4524.248 E(kin)=13988.144 temperature=500.189 | | Etotal =-18512.392 grad(E)=35.124 E(BOND)=4395.679 E(ANGL)=3677.045 | | E(DIHE)=2574.536 E(IMPR)=330.572 E(VDW )=1062.661 E(ELEC)=-30657.657 | | E(HARM)=0.000 E(CDIH)=26.728 E(NCS )=0.000 E(NOE )=78.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.487 E(kin)=61.303 temperature=2.192 | | Etotal =66.946 grad(E)=0.196 E(BOND)=76.127 E(ANGL)=42.409 | | E(DIHE)=16.520 E(IMPR)=7.126 E(VDW )=32.376 E(ELEC)=60.545 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=9.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3681.957 E(kin)=14002.099 temperature=500.688 | | Etotal =-17684.057 grad(E)=35.683 E(BOND)=4510.659 E(ANGL)=3669.925 | | E(DIHE)=2659.537 E(IMPR)=323.148 E(VDW )=1229.418 E(ELEC)=-30173.982 | | E(HARM)=0.000 E(CDIH)=26.443 E(NCS )=0.000 E(NOE )=70.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=846.323 E(kin)=88.606 temperature=3.168 | | Etotal =844.776 grad(E)=0.607 E(BOND)=135.486 E(ANGL)=77.000 | | E(DIHE)=138.099 E(IMPR)=22.172 E(VDW )=164.685 E(ELEC)=629.457 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=11.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4664.339 E(kin)=13950.311 temperature=498.836 | | Etotal =-18614.650 grad(E)=35.171 E(BOND)=4288.939 E(ANGL)=3727.555 | | E(DIHE)=2596.090 E(IMPR)=327.417 E(VDW )=1103.974 E(ELEC)=-30772.604 | | E(HARM)=0.000 E(CDIH)=30.960 E(NCS )=0.000 E(NOE )=83.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4657.756 E(kin)=13991.482 temperature=500.308 | | Etotal =-18649.238 grad(E)=35.027 E(BOND)=4388.863 E(ANGL)=3643.892 | | E(DIHE)=2594.870 E(IMPR)=334.424 E(VDW )=1071.265 E(ELEC)=-30780.940 | | E(HARM)=0.000 E(CDIH)=24.656 E(NCS )=0.000 E(NOE )=73.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.239 E(kin)=51.209 temperature=1.831 | | Etotal =52.837 grad(E)=0.145 E(BOND)=84.806 E(ANGL)=55.286 | | E(DIHE)=6.138 E(IMPR)=8.323 E(VDW )=79.273 E(ELEC)=125.244 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3742.945 E(kin)=14001.436 temperature=500.664 | | Etotal =-17744.380 grad(E)=35.642 E(BOND)=4503.047 E(ANGL)=3668.298 | | E(DIHE)=2655.495 E(IMPR)=323.853 E(VDW )=1219.533 E(ELEC)=-30211.917 | | E(HARM)=0.000 E(CDIH)=26.331 E(NCS )=0.000 E(NOE )=70.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=852.852 E(kin)=86.781 temperature=3.103 | | Etotal =850.766 grad(E)=0.610 E(BOND)=136.117 E(ANGL)=76.087 | | E(DIHE)=134.636 E(IMPR)=21.740 E(VDW )=165.180 E(ELEC)=627.709 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=11.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1069639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4811.388 E(kin)=13977.192 temperature=499.797 | | Etotal =-18788.580 grad(E)=35.067 E(BOND)=4354.265 E(ANGL)=3643.118 | | E(DIHE)=2588.513 E(IMPR)=314.101 E(VDW )=1169.436 E(ELEC)=-30940.682 | | E(HARM)=0.000 E(CDIH)=23.930 E(NCS )=0.000 E(NOE )=58.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4674.417 E(kin)=14001.302 temperature=500.659 | | Etotal =-18675.719 grad(E)=35.030 E(BOND)=4389.344 E(ANGL)=3675.649 | | E(DIHE)=2589.419 E(IMPR)=333.862 E(VDW )=1130.867 E(ELEC)=-30899.356 | | E(HARM)=0.000 E(CDIH)=26.100 E(NCS )=0.000 E(NOE )=78.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.092 E(kin)=55.070 temperature=1.969 | | Etotal =92.247 grad(E)=0.161 E(BOND)=91.704 E(ANGL)=63.412 | | E(DIHE)=5.399 E(IMPR)=13.566 E(VDW )=40.565 E(ELEC)=85.891 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=7.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3797.737 E(kin)=14001.428 temperature=500.664 | | Etotal =-17799.165 grad(E)=35.606 E(BOND)=4496.359 E(ANGL)=3668.731 | | E(DIHE)=2651.608 E(IMPR)=324.442 E(VDW )=1214.318 E(ELEC)=-30252.354 | | E(HARM)=0.000 E(CDIH)=26.318 E(NCS )=0.000 E(NOE )=71.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=856.048 E(kin)=85.243 temperature=3.048 | | Etotal =854.253 grad(E)=0.610 E(BOND)=136.559 E(ANGL)=75.420 | | E(DIHE)=131.544 E(IMPR)=21.476 E(VDW )=161.900 E(ELEC)=630.427 | | E(HARM)=0.000 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=11.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1073786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4731.755 E(kin)=13963.139 temperature=499.294 | | Etotal =-18694.895 grad(E)=35.020 E(BOND)=4353.344 E(ANGL)=3675.129 | | E(DIHE)=2581.835 E(IMPR)=343.567 E(VDW )=1029.863 E(ELEC)=-30774.288 | | E(HARM)=0.000 E(CDIH)=32.127 E(NCS )=0.000 E(NOE )=63.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4734.008 E(kin)=13971.953 temperature=499.610 | | Etotal =-18705.961 grad(E)=34.995 E(BOND)=4374.417 E(ANGL)=3706.591 | | E(DIHE)=2580.884 E(IMPR)=330.602 E(VDW )=1138.444 E(ELEC)=-30928.015 | | E(HARM)=0.000 E(CDIH)=25.899 E(NCS )=0.000 E(NOE )=65.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.968 E(kin)=40.412 temperature=1.445 | | Etotal =44.790 grad(E)=0.101 E(BOND)=99.456 E(ANGL)=53.299 | | E(DIHE)=10.779 E(IMPR)=11.576 E(VDW )=53.425 E(ELEC)=91.945 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=5.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3849.752 E(kin)=13999.790 temperature=500.605 | | Etotal =-17849.543 grad(E)=35.572 E(BOND)=4489.584 E(ANGL)=3670.834 | | E(DIHE)=2647.679 E(IMPR)=324.784 E(VDW )=1210.103 E(ELEC)=-30289.891 | | E(HARM)=0.000 E(CDIH)=26.295 E(NCS )=0.000 E(NOE )=71.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=859.177 E(kin)=83.660 temperature=2.992 | | Etotal =855.840 grad(E)=0.610 E(BOND)=137.630 E(ANGL)=74.868 | | E(DIHE)=128.886 E(IMPR)=21.096 E(VDW )=158.796 E(ELEC)=632.282 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=10.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1076497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1077873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4626.632 E(kin)=14067.730 temperature=503.034 | | Etotal =-18694.363 grad(E)=34.975 E(BOND)=4286.206 E(ANGL)=3707.378 | | E(DIHE)=2581.067 E(IMPR)=355.604 E(VDW )=1128.767 E(ELEC)=-30881.754 | | E(HARM)=0.000 E(CDIH)=38.824 E(NCS )=0.000 E(NOE )=89.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4682.740 E(kin)=13971.533 temperature=499.595 | | Etotal =-18654.273 grad(E)=35.095 E(BOND)=4387.286 E(ANGL)=3692.085 | | E(DIHE)=2585.823 E(IMPR)=358.142 E(VDW )=1052.037 E(ELEC)=-30839.630 | | E(HARM)=0.000 E(CDIH)=26.893 E(NCS )=0.000 E(NOE )=83.090 | | 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 50 steps ----------------------- | E(kin)+E(total)=58.271 E(kin)=46.292 temperature=1.655 | | Etotal =71.426 grad(E)=0.119 E(BOND)=81.530 E(ANGL)=39.048 | | E(DIHE)=8.445 E(IMPR)=6.128 E(VDW )=40.222 E(ELEC)=70.712 | | E(HARM)=0.000 E(CDIH)=6.196 E(NCS )=0.000 E(NOE )=10.402 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-3893.594 E(kin)=13998.303 temperature=500.552 | | Etotal =-17891.897 grad(E)=35.547 E(BOND)=4484.200 E(ANGL)=3671.952 | | E(DIHE)=2644.424 E(IMPR)=326.540 E(VDW )=1201.783 E(ELEC)=-30318.825 | | E(HARM)=0.000 E(CDIH)=26.326 E(NCS )=0.000 E(NOE )=71.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=856.802 E(kin)=82.360 temperature=2.945 | | Etotal =852.332 grad(E)=0.604 E(BOND)=137.174 E(ANGL)=73.573 | | E(DIHE)=126.221 E(IMPR)=21.888 E(VDW )=158.807 E(ELEC)=627.751 | | E(HARM)=0.000 E(CDIH)=6.091 E(NCS )=0.000 E(NOE )=11.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1078431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4763.614 E(kin)=14036.732 temperature=501.926 | | Etotal =-18800.346 grad(E)=34.806 E(BOND)=4285.742 E(ANGL)=3693.149 | | E(DIHE)=2594.295 E(IMPR)=338.347 E(VDW )=943.688 E(ELEC)=-30738.477 | | E(HARM)=0.000 E(CDIH)=35.031 E(NCS )=0.000 E(NOE )=47.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4681.064 E(kin)=13999.233 temperature=500.585 | | Etotal =-18680.297 grad(E)=35.050 E(BOND)=4381.887 E(ANGL)=3699.710 | | E(DIHE)=2589.923 E(IMPR)=350.843 E(VDW )=1053.207 E(ELEC)=-30844.962 | | E(HARM)=0.000 E(CDIH)=24.195 E(NCS )=0.000 E(NOE )=64.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.644 E(kin)=52.012 temperature=1.860 | | Etotal =66.618 grad(E)=0.236 E(BOND)=84.923 E(ANGL)=59.289 | | E(DIHE)=11.628 E(IMPR)=10.692 E(VDW )=96.213 E(ELEC)=146.617 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=8.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3932.967 E(kin)=13998.350 temperature=500.554 | | Etotal =-17931.317 grad(E)=35.522 E(BOND)=4479.084 E(ANGL)=3673.340 | | E(DIHE)=2641.699 E(IMPR)=327.755 E(VDW )=1194.354 E(ELEC)=-30345.132 | | E(HARM)=0.000 E(CDIH)=26.219 E(NCS )=0.000 E(NOE )=71.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=852.596 E(kin)=81.113 temperature=2.900 | | Etotal =848.465 grad(E)=0.601 E(BOND)=136.871 E(ANGL)=73.176 | | E(DIHE)=123.624 E(IMPR)=22.111 E(VDW )=159.594 E(ELEC)=623.371 | | E(HARM)=0.000 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=11.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1080086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4885.805 E(kin)=14046.540 temperature=502.277 | | Etotal =-18932.345 grad(E)=34.858 E(BOND)=4401.344 E(ANGL)=3623.059 | | E(DIHE)=2577.392 E(IMPR)=357.296 E(VDW )=767.759 E(ELEC)=-30748.157 | | E(HARM)=0.000 E(CDIH)=34.000 E(NCS )=0.000 E(NOE )=54.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4865.225 E(kin)=13998.359 temperature=500.554 | | Etotal =-18863.584 grad(E)=34.969 E(BOND)=4360.510 E(ANGL)=3647.574 | | E(DIHE)=2581.392 E(IMPR)=340.846 E(VDW )=921.507 E(ELEC)=-30813.441 | | E(HARM)=0.000 E(CDIH)=27.879 E(NCS )=0.000 E(NOE )=70.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.155 E(kin)=53.804 temperature=1.924 | | Etotal =62.757 grad(E)=0.141 E(BOND)=82.414 E(ANGL)=57.036 | | E(DIHE)=10.204 E(IMPR)=10.921 E(VDW )=54.992 E(ELEC)=68.697 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=13.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3977.360 E(kin)=13998.350 temperature=500.554 | | Etotal =-17975.711 grad(E)=35.496 E(BOND)=4473.438 E(ANGL)=3672.113 | | E(DIHE)=2638.827 E(IMPR)=328.378 E(VDW )=1181.362 E(ELEC)=-30367.432 | | E(HARM)=0.000 E(CDIH)=26.299 E(NCS )=0.000 E(NOE )=71.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=855.482 E(kin)=80.024 temperature=2.862 | | Etotal =851.596 grad(E)=0.599 E(BOND)=137.123 E(ANGL)=72.696 | | E(DIHE)=121.347 E(IMPR)=21.887 E(VDW )=166.666 E(ELEC)=616.651 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=11.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1081423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4889.268 E(kin)=13946.884 temperature=498.713 | | Etotal =-18836.151 grad(E)=34.832 E(BOND)=4491.152 E(ANGL)=3671.864 | | E(DIHE)=2588.651 E(IMPR)=348.549 E(VDW )=1019.744 E(ELEC)=-31058.192 | | E(HARM)=0.000 E(CDIH)=31.390 E(NCS )=0.000 E(NOE )=70.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4829.437 E(kin)=13980.956 temperature=499.932 | | Etotal =-18810.394 grad(E)=34.940 E(BOND)=4360.289 E(ANGL)=3667.639 | | E(DIHE)=2579.692 E(IMPR)=343.480 E(VDW )=907.278 E(ELEC)=-30764.840 | | E(HARM)=0.000 E(CDIH)=27.252 E(NCS )=0.000 E(NOE )=68.817 | | 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)=45.983 E(kin)=57.372 temperature=2.052 | | Etotal =69.496 grad(E)=0.201 E(BOND)=80.781 E(ANGL)=59.345 | | E(DIHE)=7.333 E(IMPR)=6.875 E(VDW )=86.269 E(ELEC)=142.398 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-4016.091 E(kin)=13997.559 temperature=500.525 | | Etotal =-18013.651 grad(E)=35.471 E(BOND)=4468.295 E(ANGL)=3671.910 | | E(DIHE)=2636.139 E(IMPR)=329.065 E(VDW )=1168.903 E(ELEC)=-30385.496 | | E(HARM)=0.000 E(CDIH)=26.342 E(NCS )=0.000 E(NOE )=71.192 | | 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 1100 steps ----------------------- | E(kin)+E(total)=854.506 E(kin)=79.218 temperature=2.833 | | Etotal =850.118 grad(E)=0.598 E(BOND)=137.114 E(ANGL)=72.149 | | E(DIHE)=119.206 E(IMPR)=21.664 E(VDW )=173.530 E(ELEC)=608.891 | | E(HARM)=0.000 E(CDIH)=5.940 E(NCS )=0.000 E(NOE )=11.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1083797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4690.795 E(kin)=13952.113 temperature=498.900 | | Etotal =-18642.908 grad(E)=35.384 E(BOND)=4473.851 E(ANGL)=3730.797 | | E(DIHE)=2567.650 E(IMPR)=338.944 E(VDW )=809.225 E(ELEC)=-30668.450 | | E(HARM)=0.000 E(CDIH)=37.442 E(NCS )=0.000 E(NOE )=67.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4825.228 E(kin)=13960.608 temperature=499.204 | | Etotal =-18785.836 grad(E)=34.964 E(BOND)=4375.857 E(ANGL)=3654.896 | | E(DIHE)=2581.190 E(IMPR)=350.667 E(VDW )=984.813 E(ELEC)=-30838.277 | | E(HARM)=0.000 E(CDIH)=27.852 E(NCS )=0.000 E(NOE )=77.165 | | 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)=55.270 E(kin)=57.949 temperature=2.072 | | Etotal =89.860 grad(E)=0.262 E(BOND)=75.924 E(ANGL)=61.509 | | E(DIHE)=8.693 E(IMPR)=10.723 E(VDW )=73.804 E(ELEC)=160.621 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-4051.271 E(kin)=13995.953 temperature=500.468 | | Etotal =-18047.224 grad(E)=35.449 E(BOND)=4464.276 E(ANGL)=3671.170 | | E(DIHE)=2633.750 E(IMPR)=330.004 E(VDW )=1160.899 E(ELEC)=-30405.182 | | E(HARM)=0.000 E(CDIH)=26.408 E(NCS )=0.000 E(NOE )=71.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=851.936 E(kin)=78.775 temperature=2.817 | | Etotal =846.420 grad(E)=0.596 E(BOND)=136.341 E(ANGL)=71.803 | | E(DIHE)=117.137 E(IMPR)=21.756 E(VDW )=174.498 E(ELEC)=603.553 | | E(HARM)=0.000 E(CDIH)=5.908 E(NCS )=0.000 E(NOE )=11.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1084715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4815.598 E(kin)=13895.632 temperature=496.881 | | Etotal =-18711.230 grad(E)=35.513 E(BOND)=4482.358 E(ANGL)=3647.506 | | E(DIHE)=2551.316 E(IMPR)=341.332 E(VDW )=830.605 E(ELEC)=-30662.159 | | E(HARM)=0.000 E(CDIH)=20.351 E(NCS )=0.000 E(NOE )=77.461 | | 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)=-4751.067 E(kin)=13999.073 temperature=500.579 | | Etotal =-18750.141 grad(E)=35.038 E(BOND)=4378.592 E(ANGL)=3641.793 | | E(DIHE)=2553.882 E(IMPR)=329.853 E(VDW )=929.519 E(ELEC)=-30681.656 | | E(HARM)=0.000 E(CDIH)=25.308 E(NCS )=0.000 E(NOE )=72.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.393 E(kin)=68.045 temperature=2.433 | | Etotal =76.295 grad(E)=0.269 E(BOND)=75.322 E(ANGL)=55.568 | | E(DIHE)=11.754 E(IMPR)=8.961 E(VDW )=55.424 E(ELEC)=49.573 | | E(HARM)=0.000 E(CDIH)=7.868 E(NCS )=0.000 E(NOE )=6.776 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-4080.429 E(kin)=13996.083 temperature=500.472 | | Etotal =-18076.512 grad(E)=35.431 E(BOND)=4460.706 E(ANGL)=3669.946 | | E(DIHE)=2630.422 E(IMPR)=329.998 E(VDW )=1151.259 E(ELEC)=-30416.702 | | E(HARM)=0.000 E(CDIH)=26.362 E(NCS )=0.000 E(NOE )=71.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=845.671 E(kin)=78.359 temperature=2.802 | | Etotal =840.564 grad(E)=0.592 E(BOND)=135.439 E(ANGL)=71.442 | | E(DIHE)=115.801 E(IMPR)=21.376 E(VDW )=177.332 E(ELEC)=593.509 | | E(HARM)=0.000 E(CDIH)=6.007 E(NCS )=0.000 E(NOE )=10.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1085958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4771.671 E(kin)=14015.562 temperature=501.169 | | Etotal =-18787.232 grad(E)=34.941 E(BOND)=4395.622 E(ANGL)=3661.781 | | E(DIHE)=2530.076 E(IMPR)=331.199 E(VDW )=910.916 E(ELEC)=-30721.198 | | E(HARM)=0.000 E(CDIH)=31.410 E(NCS )=0.000 E(NOE )=72.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4768.142 E(kin)=13977.783 temperature=499.818 | | Etotal =-18745.925 grad(E)=35.000 E(BOND)=4374.356 E(ANGL)=3687.789 | | E(DIHE)=2543.180 E(IMPR)=330.378 E(VDW )=947.895 E(ELEC)=-30727.765 | | E(HARM)=0.000 E(CDIH)=23.959 E(NCS )=0.000 E(NOE )=74.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.961 E(kin)=54.624 temperature=1.953 | | Etotal =59.682 grad(E)=0.237 E(BOND)=68.194 E(ANGL)=52.502 | | E(DIHE)=10.837 E(IMPR)=10.606 E(VDW )=100.244 E(ELEC)=97.220 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=4.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-4107.938 E(kin)=13995.351 temperature=500.446 | | Etotal =-18103.289 grad(E)=35.414 E(BOND)=4457.252 E(ANGL)=3670.660 | | E(DIHE)=2626.932 E(IMPR)=330.013 E(VDW )=1143.124 E(ELEC)=-30429.144 | | E(HARM)=0.000 E(CDIH)=26.266 E(NCS )=0.000 E(NOE )=71.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=839.496 E(kin)=77.632 temperature=2.776 | | Etotal =834.048 grad(E)=0.588 E(BOND)=134.471 E(ANGL)=70.868 | | E(DIHE)=114.762 E(IMPR)=21.052 E(VDW )=179.385 E(ELEC)=585.027 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=10.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1087519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4749.125 E(kin)=13961.692 temperature=499.243 | | Etotal =-18710.817 grad(E)=35.135 E(BOND)=4459.663 E(ANGL)=3655.851 | | E(DIHE)=2548.180 E(IMPR)=347.156 E(VDW )=1016.615 E(ELEC)=-30836.137 | | E(HARM)=0.000 E(CDIH)=26.580 E(NCS )=0.000 E(NOE )=71.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4808.340 E(kin)=13978.806 temperature=499.855 | | Etotal =-18787.147 grad(E)=35.016 E(BOND)=4378.140 E(ANGL)=3644.847 | | E(DIHE)=2550.079 E(IMPR)=336.168 E(VDW )=929.502 E(ELEC)=-30717.203 | | E(HARM)=0.000 E(CDIH)=24.654 E(NCS )=0.000 E(NOE )=66.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.877 E(kin)=45.630 temperature=1.632 | | Etotal =52.548 grad(E)=0.131 E(BOND)=75.028 E(ANGL)=37.219 | | E(DIHE)=9.320 E(IMPR)=7.680 E(VDW )=41.886 E(ELEC)=74.311 | | E(HARM)=0.000 E(CDIH)=4.599 E(NCS )=0.000 E(NOE )=5.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-4134.876 E(kin)=13994.715 temperature=500.424 | | Etotal =-18129.591 grad(E)=35.399 E(BOND)=4454.209 E(ANGL)=3669.667 | | E(DIHE)=2623.976 E(IMPR)=330.250 E(VDW )=1134.908 E(ELEC)=-30440.224 | | E(HARM)=0.000 E(CDIH)=26.204 E(NCS )=0.000 E(NOE )=71.419 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=834.156 E(kin)=76.715 temperature=2.743 | | Etotal =828.421 grad(E)=0.582 E(BOND)=133.547 E(ANGL)=70.050 | | E(DIHE)=113.515 E(IMPR)=20.732 E(VDW )=180.821 E(ELEC)=576.519 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=10.680 | | 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 1088509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4778.130 E(kin)=14003.488 temperature=500.737 | | Etotal =-18781.617 grad(E)=34.913 E(BOND)=4420.743 E(ANGL)=3643.256 | | E(DIHE)=2537.297 E(IMPR)=341.450 E(VDW )=882.621 E(ELEC)=-30703.217 | | E(HARM)=0.000 E(CDIH)=39.348 E(NCS )=0.000 E(NOE )=56.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4808.243 E(kin)=13986.827 temperature=500.142 | | Etotal =-18795.069 grad(E)=34.993 E(BOND)=4374.423 E(ANGL)=3665.043 | | E(DIHE)=2538.407 E(IMPR)=340.121 E(VDW )=960.618 E(ELEC)=-30766.267 | | E(HARM)=0.000 E(CDIH)=27.007 E(NCS )=0.000 E(NOE )=65.578 | | 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)=37.547 E(kin)=53.323 temperature=1.907 | | Etotal =58.898 grad(E)=0.154 E(BOND)=56.186 E(ANGL)=43.505 | | E(DIHE)=7.418 E(IMPR)=7.339 E(VDW )=33.644 E(ELEC)=60.441 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=7.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-4159.816 E(kin)=13994.422 temperature=500.413 | | Etotal =-18154.238 grad(E)=35.384 E(BOND)=4451.254 E(ANGL)=3669.496 | | E(DIHE)=2620.807 E(IMPR)=330.615 E(VDW )=1128.453 E(ELEC)=-30452.299 | | E(HARM)=0.000 E(CDIH)=26.233 E(NCS )=0.000 E(NOE )=71.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=828.414 E(kin)=75.992 temperature=2.717 | | Etotal =822.671 grad(E)=0.577 E(BOND)=132.357 E(ANGL)=69.254 | | E(DIHE)=112.568 E(IMPR)=20.478 E(VDW )=180.584 E(ELEC)=569.201 | | E(HARM)=0.000 E(CDIH)=5.951 E(NCS )=0.000 E(NOE )=10.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1088925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1089567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4830.859 E(kin)=13986.051 temperature=500.114 | | Etotal =-18816.910 grad(E)=35.059 E(BOND)=4458.939 E(ANGL)=3604.055 | | E(DIHE)=2522.757 E(IMPR)=339.352 E(VDW )=962.345 E(ELEC)=-30811.860 | | E(HARM)=0.000 E(CDIH)=29.256 E(NCS )=0.000 E(NOE )=78.246 | | 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)=-4746.556 E(kin)=13989.148 temperature=500.225 | | Etotal =-18735.704 grad(E)=35.028 E(BOND)=4379.501 E(ANGL)=3672.895 | | E(DIHE)=2532.582 E(IMPR)=331.649 E(VDW )=888.843 E(ELEC)=-30632.532 | | E(HARM)=0.000 E(CDIH)=26.698 E(NCS )=0.000 E(NOE )=64.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.249 E(kin)=63.260 temperature=2.262 | | Etotal =75.823 grad(E)=0.207 E(BOND)=61.909 E(ANGL)=51.681 | | E(DIHE)=9.061 E(IMPR)=5.153 E(VDW )=42.091 E(ELEC)=60.450 | | E(HARM)=0.000 E(CDIH)=7.259 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-4180.771 E(kin)=13994.234 temperature=500.406 | | Etotal =-18175.005 grad(E)=35.371 E(BOND)=4448.691 E(ANGL)=3669.617 | | E(DIHE)=2617.656 E(IMPR)=330.652 E(VDW )=1119.895 E(ELEC)=-30458.736 | | E(HARM)=0.000 E(CDIH)=26.250 E(NCS )=0.000 E(NOE )=70.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=820.775 E(kin)=75.580 temperature=2.703 | | Etotal =815.148 grad(E)=0.572 E(BOND)=131.175 E(ANGL)=68.707 | | E(DIHE)=111.758 E(IMPR)=20.134 E(VDW )=182.993 E(ELEC)=560.061 | | E(HARM)=0.000 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=10.607 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4679.564 E(kin)=14009.116 temperature=500.939 | | Etotal =-18688.680 grad(E)=34.998 E(BOND)=4362.392 E(ANGL)=3722.572 | | E(DIHE)=2574.324 E(IMPR)=326.253 E(VDW )=930.726 E(ELEC)=-30699.625 | | E(HARM)=0.000 E(CDIH)=27.889 E(NCS )=0.000 E(NOE )=66.788 | | 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)=-4781.974 E(kin)=13964.746 temperature=499.352 | | Etotal =-18746.720 grad(E)=35.016 E(BOND)=4355.687 E(ANGL)=3667.425 | | E(DIHE)=2537.538 E(IMPR)=327.163 E(VDW )=1029.997 E(ELEC)=-30761.714 | | E(HARM)=0.000 E(CDIH)=25.480 E(NCS )=0.000 E(NOE )=71.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.779 E(kin)=40.396 temperature=1.444 | | Etotal =75.118 grad(E)=0.106 E(BOND)=51.069 E(ANGL)=40.454 | | E(DIHE)=14.603 E(IMPR)=8.652 E(VDW )=40.301 E(ELEC)=49.091 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=8.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-4201.502 E(kin)=13993.217 temperature=500.370 | | Etotal =-18194.719 grad(E)=35.359 E(BOND)=4445.484 E(ANGL)=3669.542 | | E(DIHE)=2614.894 E(IMPR)=330.532 E(VDW )=1116.795 E(ELEC)=-30469.184 | | E(HARM)=0.000 E(CDIH)=26.223 E(NCS )=0.000 E(NOE )=70.995 | | 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 1450 steps ----------------------- | E(kin)+E(total)=813.999 E(kin)=74.837 temperature=2.676 | | Etotal =807.855 grad(E)=0.566 E(BOND)=130.351 E(ANGL)=67.930 | | E(DIHE)=110.817 E(IMPR)=19.859 E(VDW )=180.712 E(ELEC)=553.165 | | E(HARM)=0.000 E(CDIH)=5.966 E(NCS )=0.000 E(NOE )=10.529 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4717.248 E(kin)=13998.728 temperature=500.567 | | Etotal =-18715.976 grad(E)=34.971 E(BOND)=4344.674 E(ANGL)=3671.572 | | E(DIHE)=2541.592 E(IMPR)=323.573 E(VDW )=911.310 E(ELEC)=-30606.231 | | E(HARM)=0.000 E(CDIH)=30.592 E(NCS )=0.000 E(NOE )=66.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4730.359 E(kin)=13987.463 temperature=500.164 | | Etotal =-18717.822 grad(E)=35.018 E(BOND)=4356.030 E(ANGL)=3676.501 | | E(DIHE)=2565.868 E(IMPR)=326.272 E(VDW )=844.672 E(ELEC)=-30581.057 | | E(HARM)=0.000 E(CDIH)=27.520 E(NCS )=0.000 E(NOE )=66.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.366 E(kin)=57.728 temperature=2.064 | | Etotal =54.849 grad(E)=0.106 E(BOND)=62.151 E(ANGL)=27.420 | | E(DIHE)=15.627 E(IMPR)=5.928 E(VDW )=26.380 E(ELEC)=50.186 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 E(CARB)=0.000 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)=-4219.131 E(kin)=13993.025 temperature=500.363 | | Etotal =-18212.156 grad(E)=35.347 E(BOND)=4442.502 E(ANGL)=3669.774 | | E(DIHE)=2613.259 E(IMPR)=330.390 E(VDW )=1107.724 E(ELEC)=-30472.913 | | E(HARM)=0.000 E(CDIH)=26.267 E(NCS )=0.000 E(NOE )=70.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=805.944 E(kin)=74.338 temperature=2.658 | | Etotal =799.871 grad(E)=0.560 E(BOND)=129.660 E(ANGL)=66.987 | | E(DIHE)=109.346 E(IMPR)=19.570 E(VDW )=184.330 E(ELEC)=544.315 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=10.413 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1090778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4879.574 E(kin)=14035.532 temperature=501.883 | | Etotal =-18915.106 grad(E)=34.822 E(BOND)=4282.558 E(ANGL)=3641.705 | | E(DIHE)=2524.831 E(IMPR)=340.756 E(VDW )=905.918 E(ELEC)=-30703.265 | | E(HARM)=0.000 E(CDIH)=16.811 E(NCS )=0.000 E(NOE )=75.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4805.945 E(kin)=14003.704 temperature=500.745 | | Etotal =-18809.649 grad(E)=34.962 E(BOND)=4354.559 E(ANGL)=3643.542 | | E(DIHE)=2539.881 E(IMPR)=324.708 E(VDW )=886.295 E(ELEC)=-30644.291 | | E(HARM)=0.000 E(CDIH)=22.676 E(NCS )=0.000 E(NOE )=62.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.169 E(kin)=41.175 temperature=1.472 | | Etotal =82.079 grad(E)=0.102 E(BOND)=54.061 E(ANGL)=44.058 | | E(DIHE)=6.628 E(IMPR)=7.911 E(VDW )=61.249 E(ELEC)=78.496 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=6.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-4238.060 E(kin)=13993.370 temperature=500.375 | | Etotal =-18231.430 grad(E)=35.335 E(BOND)=4439.665 E(ANGL)=3668.927 | | E(DIHE)=2610.892 E(IMPR)=330.207 E(VDW )=1100.582 E(ELEC)=-30478.441 | | E(HARM)=0.000 E(CDIH)=26.151 E(NCS )=0.000 E(NOE )=70.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=799.703 E(kin)=73.526 temperature=2.629 | | Etotal =794.051 grad(E)=0.556 E(BOND)=128.860 E(ANGL)=66.533 | | E(DIHE)=108.353 E(IMPR)=19.330 E(VDW )=185.831 E(ELEC)=536.505 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=10.396 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1092185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4860.922 E(kin)=14088.707 temperature=503.785 | | Etotal =-18949.629 grad(E)=34.510 E(BOND)=4229.660 E(ANGL)=3671.481 | | E(DIHE)=2530.165 E(IMPR)=324.428 E(VDW )=894.918 E(ELEC)=-30698.236 | | E(HARM)=0.000 E(CDIH)=18.996 E(NCS )=0.000 E(NOE )=78.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4821.402 E(kin)=13980.552 temperature=499.917 | | Etotal =-18801.955 grad(E)=34.935 E(BOND)=4361.006 E(ANGL)=3658.338 | | E(DIHE)=2549.964 E(IMPR)=337.449 E(VDW )=952.470 E(ELEC)=-30761.390 | | E(HARM)=0.000 E(CDIH)=22.274 E(NCS )=0.000 E(NOE )=77.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.331 E(kin)=53.509 temperature=1.913 | | Etotal =59.219 grad(E)=0.169 E(BOND)=54.148 E(ANGL)=35.592 | | E(DIHE)=10.702 E(IMPR)=5.666 E(VDW )=42.331 E(ELEC)=72.516 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=11.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-4256.289 E(kin)=13992.969 temperature=500.361 | | Etotal =-18249.259 grad(E)=35.323 E(BOND)=4437.207 E(ANGL)=3668.597 | | E(DIHE)=2608.988 E(IMPR)=330.433 E(VDW )=1095.953 E(ELEC)=-30487.283 | | E(HARM)=0.000 E(CDIH)=26.030 E(NCS )=0.000 E(NOE )=70.817 | | 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 1600 steps ----------------------- | E(kin)+E(total)=793.652 E(kin)=73.018 temperature=2.611 | | Etotal =787.894 grad(E)=0.552 E(BOND)=127.926 E(ANGL)=65.812 | | E(DIHE)=107.189 E(IMPR)=19.094 E(VDW )=184.862 E(ELEC)=530.500 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=10.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4929.192 E(kin)=13896.887 temperature=496.925 | | Etotal =-18826.079 grad(E)=34.917 E(BOND)=4327.023 E(ANGL)=3609.813 | | E(DIHE)=2518.547 E(IMPR)=318.887 E(VDW )=884.899 E(ELEC)=-30593.073 | | E(HARM)=0.000 E(CDIH)=35.644 E(NCS )=0.000 E(NOE )=72.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4895.340 E(kin)=13988.165 temperature=500.189 | | Etotal =-18883.504 grad(E)=34.863 E(BOND)=4351.129 E(ANGL)=3588.108 | | E(DIHE)=2537.558 E(IMPR)=311.215 E(VDW )=918.523 E(ELEC)=-30692.416 | | E(HARM)=0.000 E(CDIH)=24.495 E(NCS )=0.000 E(NOE )=77.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.908 E(kin)=54.433 temperature=1.946 | | Etotal =55.121 grad(E)=0.214 E(BOND)=52.884 E(ANGL)=52.243 | | E(DIHE)=14.352 E(IMPR)=8.995 E(VDW )=30.807 E(ELEC)=31.588 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=10.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-4275.655 E(kin)=13992.824 temperature=500.356 | | Etotal =-18268.478 grad(E)=35.309 E(BOND)=4434.599 E(ANGL)=3666.157 | | E(DIHE)=2606.824 E(IMPR)=329.851 E(VDW )=1090.576 E(ELEC)=-30493.499 | | E(HARM)=0.000 E(CDIH)=25.983 E(NCS )=0.000 E(NOE )=71.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=789.179 E(kin)=72.529 temperature=2.594 | | Etotal =783.503 grad(E)=0.551 E(BOND)=127.168 E(ANGL)=66.881 | | E(DIHE)=106.289 E(IMPR)=19.153 E(VDW )=184.641 E(ELEC)=523.611 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=10.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4634.706 E(kin)=13915.828 temperature=497.603 | | Etotal =-18550.533 grad(E)=35.137 E(BOND)=4341.552 E(ANGL)=3677.231 | | E(DIHE)=2500.348 E(IMPR)=332.127 E(VDW )=926.385 E(ELEC)=-30407.580 | | E(HARM)=0.000 E(CDIH)=17.563 E(NCS )=0.000 E(NOE )=61.839 | | 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)=-4824.208 E(kin)=13947.274 temperature=498.727 | | Etotal =-18771.482 grad(E)=34.935 E(BOND)=4353.236 E(ANGL)=3621.817 | | E(DIHE)=2503.334 E(IMPR)=327.875 E(VDW )=879.276 E(ELEC)=-30544.179 | | E(HARM)=0.000 E(CDIH)=24.820 E(NCS )=0.000 E(NOE )=62.339 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.515 E(kin)=52.607 temperature=1.881 | | Etotal =111.297 grad(E)=0.202 E(BOND)=54.541 E(ANGL)=49.930 | | E(DIHE)=11.921 E(IMPR)=3.771 E(VDW )=13.217 E(ELEC)=88.411 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=7.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-4291.789 E(kin)=13991.484 temperature=500.308 | | Etotal =-18283.273 grad(E)=35.298 E(BOND)=4432.206 E(ANGL)=3664.853 | | E(DIHE)=2603.780 E(IMPR)=329.792 E(VDW )=1084.362 E(ELEC)=-30494.990 | | E(HARM)=0.000 E(CDIH)=25.949 E(NCS )=0.000 E(NOE )=70.775 | | 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 1700 steps ----------------------- | E(kin)+E(total)=783.104 E(kin)=72.432 temperature=2.590 | | Etotal =776.794 grad(E)=0.547 E(BOND)=126.382 E(ANGL)=66.865 | | E(DIHE)=106.184 E(IMPR)=18.883 E(VDW )=185.390 E(ELEC)=516.148 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=10.610 | | 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 1096681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4878.363 E(kin)=13893.829 temperature=496.816 | | Etotal =-18772.192 grad(E)=35.299 E(BOND)=4354.656 E(ANGL)=3666.247 | | E(DIHE)=2506.192 E(IMPR)=330.473 E(VDW )=979.172 E(ELEC)=-30708.325 | | E(HARM)=0.000 E(CDIH)=26.858 E(NCS )=0.000 E(NOE )=72.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4738.949 E(kin)=14014.473 temperature=501.130 | | Etotal =-18753.423 grad(E)=35.016 E(BOND)=4367.207 E(ANGL)=3630.660 | | E(DIHE)=2504.744 E(IMPR)=329.814 E(VDW )=902.423 E(ELEC)=-30591.467 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=81.232 | | 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 50 steps ----------------------- | E(kin)+E(total)=113.277 E(kin)=80.610 temperature=2.882 | | Etotal =139.347 grad(E)=0.355 E(BOND)=76.063 E(ANGL)=53.539 | | E(DIHE)=5.541 E(IMPR)=7.556 E(VDW )=41.929 E(ELEC)=88.449 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=6.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4304.565 E(kin)=13992.141 temperature=500.332 | | Etotal =-18296.705 grad(E)=35.290 E(BOND)=4430.349 E(ANGL)=3663.876 | | E(DIHE)=2600.950 E(IMPR)=329.793 E(VDW )=1079.163 E(ELEC)=-30497.746 | | E(HARM)=0.000 E(CDIH)=25.835 E(NCS )=0.000 E(NOE )=71.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=775.659 E(kin)=72.779 temperature=2.602 | | Etotal =769.973 grad(E)=0.545 E(BOND)=125.693 E(ANGL)=66.765 | | E(DIHE)=105.953 E(IMPR)=18.655 E(VDW )=185.355 E(ELEC)=509.194 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=10.666 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1098064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4845.046 E(kin)=14017.716 temperature=501.246 | | Etotal =-18862.761 grad(E)=35.419 E(BOND)=4343.266 E(ANGL)=3762.615 | | E(DIHE)=2532.168 E(IMPR)=345.525 E(VDW )=961.430 E(ELEC)=-30909.485 | | E(HARM)=0.000 E(CDIH)=34.080 E(NCS )=0.000 E(NOE )=67.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4834.819 E(kin)=13982.196 temperature=499.976 | | Etotal =-18817.015 grad(E)=35.015 E(BOND)=4366.753 E(ANGL)=3658.328 | | E(DIHE)=2519.998 E(IMPR)=335.157 E(VDW )=953.864 E(ELEC)=-30741.433 | | E(HARM)=0.000 E(CDIH)=23.480 E(NCS )=0.000 E(NOE )=66.836 | | 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 50 steps ----------------------- | E(kin)+E(total)=27.392 E(kin)=69.669 temperature=2.491 | | Etotal =76.009 grad(E)=0.336 E(BOND)=68.428 E(ANGL)=65.256 | | E(DIHE)=18.853 E(IMPR)=9.079 E(VDW )=31.297 E(ELEC)=82.386 | | E(HARM)=0.000 E(CDIH)=4.279 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4319.294 E(kin)=13991.865 temperature=500.322 | | Etotal =-18311.158 grad(E)=35.282 E(BOND)=4428.582 E(ANGL)=3663.722 | | E(DIHE)=2598.702 E(IMPR)=329.942 E(VDW )=1075.683 E(ELEC)=-30504.515 | | E(HARM)=0.000 E(CDIH)=25.770 E(NCS )=0.000 E(NOE )=70.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=769.772 E(kin)=72.713 temperature=2.600 | | Etotal =764.109 grad(E)=0.542 E(BOND)=124.896 E(ANGL)=66.730 | | E(DIHE)=105.362 E(IMPR)=18.477 E(VDW )=183.992 E(ELEC)=503.854 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=10.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4836.976 E(kin)=13994.005 temperature=500.398 | | Etotal =-18830.982 grad(E)=35.225 E(BOND)=4329.612 E(ANGL)=3644.697 | | E(DIHE)=2540.975 E(IMPR)=314.165 E(VDW )=1086.089 E(ELEC)=-30820.208 | | E(HARM)=0.000 E(CDIH)=23.157 E(NCS )=0.000 E(NOE )=50.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4857.484 E(kin)=13981.193 temperature=499.940 | | Etotal =-18838.678 grad(E)=35.037 E(BOND)=4359.797 E(ANGL)=3651.114 | | E(DIHE)=2533.569 E(IMPR)=335.879 E(VDW )=1010.702 E(ELEC)=-30821.441 | | E(HARM)=0.000 E(CDIH)=25.383 E(NCS )=0.000 E(NOE )=66.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.001 E(kin)=62.322 temperature=2.229 | | Etotal =76.487 grad(E)=0.226 E(BOND)=63.146 E(ANGL)=48.306 | | E(DIHE)=7.996 E(IMPR)=11.028 E(VDW )=51.428 E(ELEC)=65.258 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=10.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4333.840 E(kin)=13991.576 temperature=500.311 | | Etotal =-18325.416 grad(E)=35.275 E(BOND)=4426.723 E(ANGL)=3663.382 | | E(DIHE)=2596.941 E(IMPR)=330.102 E(VDW )=1073.927 E(ELEC)=-30513.081 | | E(HARM)=0.000 E(CDIH)=25.759 E(NCS )=0.000 E(NOE )=70.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=764.338 E(kin)=72.473 temperature=2.591 | | Etotal =758.655 grad(E)=0.537 E(BOND)=124.136 E(ANGL)=66.331 | | E(DIHE)=104.472 E(IMPR)=18.341 E(VDW )=181.991 E(ELEC)=499.764 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=10.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4849.548 E(kin)=14002.104 temperature=500.688 | | Etotal =-18851.652 grad(E)=35.088 E(BOND)=4357.319 E(ANGL)=3580.036 | | E(DIHE)=2497.397 E(IMPR)=327.389 E(VDW )=929.370 E(ELEC)=-30638.657 | | E(HARM)=0.000 E(CDIH)=33.205 E(NCS )=0.000 E(NOE )=62.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4810.650 E(kin)=13984.441 temperature=500.056 | | Etotal =-18795.091 grad(E)=35.061 E(BOND)=4372.624 E(ANGL)=3628.207 | | E(DIHE)=2523.173 E(IMPR)=331.634 E(VDW )=906.696 E(ELEC)=-30649.321 | | E(HARM)=0.000 E(CDIH)=22.016 E(NCS )=0.000 E(NOE )=69.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.698 E(kin)=48.425 temperature=1.732 | | Etotal =53.652 grad(E)=0.201 E(BOND)=57.977 E(ANGL)=48.235 | | E(DIHE)=16.613 E(IMPR)=5.629 E(VDW )=63.512 E(ELEC)=73.545 | | E(HARM)=0.000 E(CDIH)=6.136 E(NCS )=0.000 E(NOE )=10.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-4346.387 E(kin)=13991.388 temperature=500.305 | | Etotal =-18337.776 grad(E)=35.270 E(BOND)=4425.300 E(ANGL)=3662.456 | | E(DIHE)=2595.000 E(IMPR)=330.143 E(VDW )=1069.526 E(ELEC)=-30516.666 | | E(HARM)=0.000 E(CDIH)=25.661 E(NCS )=0.000 E(NOE )=70.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=758.073 E(kin)=71.952 temperature=2.573 | | Etotal =752.423 grad(E)=0.532 E(BOND)=123.157 E(ANGL)=66.158 | | E(DIHE)=103.797 E(IMPR)=18.123 E(VDW )=181.857 E(ELEC)=493.770 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=10.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4918.858 E(kin)=13903.435 temperature=497.160 | | Etotal =-18822.293 grad(E)=35.062 E(BOND)=4378.068 E(ANGL)=3609.100 | | E(DIHE)=2500.751 E(IMPR)=353.108 E(VDW )=985.936 E(ELEC)=-30729.698 | | E(HARM)=0.000 E(CDIH)=18.627 E(NCS )=0.000 E(NOE )=61.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4855.705 E(kin)=13987.935 temperature=500.181 | | Etotal =-18843.641 grad(E)=35.077 E(BOND)=4378.017 E(ANGL)=3604.759 | | E(DIHE)=2505.223 E(IMPR)=331.635 E(VDW )=963.884 E(ELEC)=-30719.215 | | E(HARM)=0.000 E(CDIH)=23.638 E(NCS )=0.000 E(NOE )=68.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.174 E(kin)=62.844 temperature=2.247 | | Etotal =75.959 grad(E)=0.202 E(BOND)=55.949 E(ANGL)=47.574 | | E(DIHE)=10.825 E(IMPR)=8.366 E(VDW )=27.989 E(ELEC)=57.710 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4359.447 E(kin)=13991.300 temperature=500.301 | | Etotal =-18350.747 grad(E)=35.265 E(BOND)=4424.087 E(ANGL)=3660.976 | | E(DIHE)=2592.698 E(IMPR)=330.181 E(VDW )=1066.817 E(ELEC)=-30521.860 | | E(HARM)=0.000 E(CDIH)=25.609 E(NCS )=0.000 E(NOE )=70.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=752.644 E(kin)=71.735 temperature=2.565 | | Etotal =747.104 grad(E)=0.527 E(BOND)=122.126 E(ANGL)=66.377 | | E(DIHE)=103.450 E(IMPR)=17.941 E(VDW )=180.341 E(ELEC)=488.536 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=10.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1096426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4634.067 E(kin)=13971.291 temperature=499.586 | | Etotal =-18605.358 grad(E)=35.019 E(BOND)=4405.775 E(ANGL)=3570.608 | | E(DIHE)=2473.402 E(IMPR)=351.934 E(VDW )=711.462 E(ELEC)=-30224.942 | | E(HARM)=0.000 E(CDIH)=25.511 E(NCS )=0.000 E(NOE )=80.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4698.446 E(kin)=13949.017 temperature=498.789 | | Etotal =-18647.463 grad(E)=35.127 E(BOND)=4390.439 E(ANGL)=3605.508 | | E(DIHE)=2501.779 E(IMPR)=348.695 E(VDW )=862.642 E(ELEC)=-30449.924 | | E(HARM)=0.000 E(CDIH)=24.216 E(NCS )=0.000 E(NOE )=69.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.850 E(kin)=61.126 temperature=2.186 | | Etotal =79.176 grad(E)=0.165 E(BOND)=69.698 E(ANGL)=45.210 | | E(DIHE)=17.521 E(IMPR)=8.768 E(VDW )=104.332 E(ELEC)=165.817 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=7.977 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-4367.922 E(kin)=13990.243 temperature=500.264 | | Etotal =-18358.164 grad(E)=35.261 E(BOND)=4423.246 E(ANGL)=3659.590 | | E(DIHE)=2590.425 E(IMPR)=330.644 E(VDW )=1061.713 E(ELEC)=-30520.061 | | E(HARM)=0.000 E(CDIH)=25.574 E(NCS )=0.000 E(NOE )=70.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=745.197 E(kin)=71.793 temperature=2.567 | | Etotal =739.265 grad(E)=0.522 E(BOND)=121.206 E(ANGL)=66.497 | | E(DIHE)=103.168 E(IMPR)=18.003 E(VDW )=181.654 E(ELEC)=483.233 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=10.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 9382 SELRPN: 0 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.03602 -0.03157 -0.01985 ang. mom. [amu A/ps] : 119605.33488 278822.86427 29827.39772 kin. ener. [Kcal/mol] : 1.50687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 22254 exclusions, 7197 interactions(1-4) and 15057 GB exclusions NBONDS: found 1095129 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)=-2537.500 E(kin)=14259.620 temperature=509.896 | | Etotal =-16797.120 grad(E)=34.610 E(BOND)=4334.673 E(ANGL)=3660.240 | | E(DIHE)=4122.337 E(IMPR)=492.707 E(VDW )=711.462 E(ELEC)=-30224.942 | | E(HARM)=0.000 E(CDIH)=25.511 E(NCS )=0.000 E(NOE )=80.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2990.513 E(kin)=14041.484 temperature=502.096 | | Etotal =-17031.996 grad(E)=35.092 E(BOND)=4477.381 E(ANGL)=3579.404 | | E(DIHE)=3971.542 E(IMPR)=440.392 E(VDW )=914.404 E(ELEC)=-30499.256 | | E(HARM)=0.000 E(CDIH)=20.180 E(NCS )=0.000 E(NOE )=63.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.711 E(kin)=14036.712 temperature=501.925 | | Etotal =-16895.423 grad(E)=35.413 E(BOND)=4443.061 E(ANGL)=3710.670 | | E(DIHE)=4010.096 E(IMPR)=427.455 E(VDW )=823.430 E(ELEC)=-30408.905 | | E(HARM)=0.000 E(CDIH)=26.433 E(NCS )=0.000 E(NOE )=72.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.673 E(kin)=103.844 temperature=3.713 | | Etotal =149.054 grad(E)=0.407 E(BOND)=59.085 E(ANGL)=85.527 | | E(DIHE)=44.646 E(IMPR)=13.713 E(VDW )=78.205 E(ELEC)=79.665 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3086.839 E(kin)=13958.581 temperature=499.131 | | Etotal =-17045.420 grad(E)=35.479 E(BOND)=4451.465 E(ANGL)=3641.421 | | E(DIHE)=3979.595 E(IMPR)=395.898 E(VDW )=750.021 E(ELEC)=-30341.671 | | E(HARM)=0.000 E(CDIH)=18.051 E(NCS )=0.000 E(NOE )=59.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3075.965 E(kin)=13995.398 temperature=500.448 | | Etotal =-17071.363 grad(E)=35.349 E(BOND)=4440.626 E(ANGL)=3692.733 | | E(DIHE)=3952.037 E(IMPR)=413.178 E(VDW )=851.921 E(ELEC)=-30519.836 | | E(HARM)=0.000 E(CDIH)=24.530 E(NCS )=0.000 E(NOE )=73.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.322 E(kin)=85.433 temperature=3.055 | | Etotal =88.145 grad(E)=0.293 E(BOND)=60.570 E(ANGL)=53.478 | | E(DIHE)=11.513 E(IMPR)=14.502 E(VDW )=49.423 E(ELEC)=81.289 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2967.338 E(kin)=14016.055 temperature=501.187 | | Etotal =-16983.393 grad(E)=35.381 E(BOND)=4441.843 E(ANGL)=3701.702 | | E(DIHE)=3981.067 E(IMPR)=420.316 E(VDW )=837.676 E(ELEC)=-30464.371 | | E(HARM)=0.000 E(CDIH)=25.482 E(NCS )=0.000 E(NOE )=72.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.125 E(kin)=97.303 temperature=3.479 | | Etotal =150.771 grad(E)=0.356 E(BOND)=59.844 E(ANGL)=71.887 | | E(DIHE)=43.653 E(IMPR)=15.816 E(VDW )=66.950 E(ELEC)=97.743 | | E(HARM)=0.000 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=6.329 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1094958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3065.920 E(kin)=14056.411 temperature=502.630 | | Etotal =-17122.331 grad(E)=35.338 E(BOND)=4391.946 E(ANGL)=3726.945 | | E(DIHE)=3971.815 E(IMPR)=379.141 E(VDW )=920.686 E(ELEC)=-30596.465 | | E(HARM)=0.000 E(CDIH)=24.821 E(NCS )=0.000 E(NOE )=58.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3025.018 E(kin)=13982.393 temperature=499.983 | | Etotal =-17007.411 grad(E)=35.368 E(BOND)=4438.484 E(ANGL)=3697.362 | | E(DIHE)=3962.745 E(IMPR)=405.203 E(VDW )=871.828 E(ELEC)=-30475.698 | | E(HARM)=0.000 E(CDIH)=25.965 E(NCS )=0.000 E(NOE )=66.698 | | 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)=57.731 E(kin)=85.177 temperature=3.046 | | Etotal =96.693 grad(E)=0.249 E(BOND)=50.073 E(ANGL)=59.062 | | E(DIHE)=9.486 E(IMPR)=12.995 E(VDW )=68.328 E(ELEC)=111.656 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=9.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2986.565 E(kin)=14004.835 temperature=500.785 | | Etotal =-16991.399 grad(E)=35.376 E(BOND)=4440.723 E(ANGL)=3700.255 | | E(DIHE)=3974.960 E(IMPR)=415.279 E(VDW )=849.060 E(ELEC)=-30468.146 | | E(HARM)=0.000 E(CDIH)=25.643 E(NCS )=0.000 E(NOE )=70.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.537 E(kin)=94.774 temperature=3.389 | | Etotal =135.644 grad(E)=0.324 E(BOND)=56.797 E(ANGL)=67.913 | | E(DIHE)=37.081 E(IMPR)=16.547 E(VDW )=69.308 E(ELEC)=102.729 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=8.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2994.665 E(kin)=13919.953 temperature=497.750 | | Etotal =-16914.618 grad(E)=35.552 E(BOND)=4450.868 E(ANGL)=3706.666 | | E(DIHE)=3966.181 E(IMPR)=402.635 E(VDW )=1007.965 E(ELEC)=-30543.542 | | E(HARM)=0.000 E(CDIH)=22.667 E(NCS )=0.000 E(NOE )=71.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3097.838 E(kin)=13971.885 temperature=499.607 | | Etotal =-17069.723 grad(E)=35.280 E(BOND)=4433.314 E(ANGL)=3662.640 | | E(DIHE)=3960.708 E(IMPR)=402.390 E(VDW )=930.360 E(ELEC)=-30563.116 | | E(HARM)=0.000 E(CDIH)=24.865 E(NCS )=0.000 E(NOE )=79.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.581 E(kin)=61.218 temperature=2.189 | | Etotal =89.193 grad(E)=0.214 E(BOND)=50.160 E(ANGL)=44.209 | | E(DIHE)=14.416 E(IMPR)=8.446 E(VDW )=26.842 E(ELEC)=52.540 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=6.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3014.383 E(kin)=13996.597 temperature=500.491 | | Etotal =-17010.980 grad(E)=35.352 E(BOND)=4438.871 E(ANGL)=3690.851 | | E(DIHE)=3971.397 E(IMPR)=412.056 E(VDW )=869.385 E(ELEC)=-30491.889 | | E(HARM)=0.000 E(CDIH)=25.448 E(NCS )=0.000 E(NOE )=72.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.217 E(kin)=88.753 temperature=3.174 | | Etotal =130.148 grad(E)=0.304 E(BOND)=55.305 E(ANGL)=64.908 | | E(DIHE)=33.486 E(IMPR)=15.948 E(VDW )=70.867 E(ELEC)=101.470 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=8.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00246 -0.00039 0.05423 ang. mom. [amu A/ps] : -48230.81469 135359.51590 370841.11454 kin. ener. [Kcal/mol] : 1.65198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-3385.995 E(kin)=13348.276 temperature=477.308 | | Etotal =-16734.271 grad(E)=35.121 E(BOND)=4377.823 E(ANGL)=3799.004 | | E(DIHE)=3966.181 E(IMPR)=563.688 E(VDW )=1007.965 E(ELEC)=-30543.542 | | E(HARM)=0.000 E(CDIH)=22.667 E(NCS )=0.000 E(NOE )=71.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4164.633 E(kin)=13301.875 temperature=475.649 | | Etotal =-17466.509 grad(E)=34.351 E(BOND)=4262.308 E(ANGL)=3478.260 | | E(DIHE)=3979.502 E(IMPR)=433.372 E(VDW )=830.817 E(ELEC)=-30524.949 | | E(HARM)=0.000 E(CDIH)=18.870 E(NCS )=0.000 E(NOE )=55.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3949.896 E(kin)=13376.994 temperature=478.335 | | Etotal =-17326.891 grad(E)=34.698 E(BOND)=4314.575 E(ANGL)=3500.822 | | E(DIHE)=3948.494 E(IMPR)=480.383 E(VDW )=784.198 E(ELEC)=-30453.578 | | E(HARM)=0.000 E(CDIH)=22.970 E(NCS )=0.000 E(NOE )=75.245 | | 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)=256.646 E(kin)=107.269 temperature=3.836 | | Etotal =198.910 grad(E)=0.252 E(BOND)=70.092 E(ANGL)=87.940 | | E(DIHE)=16.423 E(IMPR)=28.498 E(VDW )=86.666 E(ELEC)=54.914 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=9.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1094768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1095591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4478.917 E(kin)=13344.578 temperature=477.176 | | Etotal =-17823.495 grad(E)=34.175 E(BOND)=4272.725 E(ANGL)=3366.011 | | E(DIHE)=3941.745 E(IMPR)=470.365 E(VDW )=856.916 E(ELEC)=-30820.286 | | E(HARM)=0.000 E(CDIH)=23.008 E(NCS )=0.000 E(NOE )=66.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4305.099 E(kin)=13323.408 temperature=476.419 | | Etotal =-17628.507 grad(E)=34.461 E(BOND)=4272.791 E(ANGL)=3459.193 | | E(DIHE)=3962.174 E(IMPR)=449.095 E(VDW )=838.425 E(ELEC)=-30699.668 | | E(HARM)=0.000 E(CDIH)=21.217 E(NCS )=0.000 E(NOE )=68.266 | | 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)=107.795 E(kin)=57.437 temperature=2.054 | | Etotal =123.087 grad(E)=0.158 E(BOND)=62.074 E(ANGL)=45.173 | | E(DIHE)=15.483 E(IMPR)=11.464 E(VDW )=14.340 E(ELEC)=114.424 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=7.760 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4127.498 E(kin)=13350.201 temperature=477.377 | | Etotal =-17477.699 grad(E)=34.580 E(BOND)=4293.683 E(ANGL)=3480.007 | | E(DIHE)=3955.334 E(IMPR)=464.739 E(VDW )=811.312 E(ELEC)=-30576.623 | | E(HARM)=0.000 E(CDIH)=22.093 E(NCS )=0.000 E(NOE )=71.755 | | 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)=265.115 E(kin)=90.115 temperature=3.222 | | Etotal =223.832 grad(E)=0.242 E(BOND)=69.423 E(ANGL)=72.940 | | E(DIHE)=17.364 E(IMPR)=26.767 E(VDW )=67.775 E(ELEC)=152.297 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=9.127 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1097037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1099324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4555.629 E(kin)=13381.772 temperature=478.506 | | Etotal =-17937.401 grad(E)=33.861 E(BOND)=4136.513 E(ANGL)=3388.731 | | E(DIHE)=3954.321 E(IMPR)=450.899 E(VDW )=999.793 E(ELEC)=-30970.878 | | E(HARM)=0.000 E(CDIH)=21.052 E(NCS )=0.000 E(NOE )=82.167 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4545.071 E(kin)=13293.318 temperature=475.343 | | Etotal =-17838.389 grad(E)=34.321 E(BOND)=4260.332 E(ANGL)=3442.307 | | E(DIHE)=3948.663 E(IMPR)=439.587 E(VDW )=998.534 E(ELEC)=-31018.216 | | E(HARM)=0.000 E(CDIH)=21.740 E(NCS )=0.000 E(NOE )=68.664 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.839 E(kin)=69.186 temperature=2.474 | | Etotal =70.259 grad(E)=0.269 E(BOND)=72.935 E(ANGL)=51.235 | | E(DIHE)=13.964 E(IMPR)=9.259 E(VDW )=59.614 E(ELEC)=86.450 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=6.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4266.689 E(kin)=13331.240 temperature=476.699 | | Etotal =-17597.929 grad(E)=34.494 E(BOND)=4282.566 E(ANGL)=3467.441 | | E(DIHE)=3953.111 E(IMPR)=456.355 E(VDW )=873.719 E(ELEC)=-30723.821 | | E(HARM)=0.000 E(CDIH)=21.976 E(NCS )=0.000 E(NOE )=70.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=293.126 E(kin)=87.911 temperature=3.144 | | Etotal =252.896 grad(E)=0.279 E(BOND)=72.342 E(ANGL)=68.831 | | E(DIHE)=16.610 E(IMPR)=25.433 E(VDW )=109.710 E(ELEC)=247.565 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=8.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1100028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4543.766 E(kin)=13431.650 temperature=480.289 | | Etotal =-17975.416 grad(E)=34.104 E(BOND)=4231.493 E(ANGL)=3356.575 | | E(DIHE)=3958.286 E(IMPR)=447.264 E(VDW )=884.935 E(ELEC)=-30937.061 | | E(HARM)=0.000 E(CDIH)=19.150 E(NCS )=0.000 E(NOE )=63.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4547.019 E(kin)=13285.355 temperature=475.058 | | Etotal =-17832.374 grad(E)=34.299 E(BOND)=4259.647 E(ANGL)=3480.691 | | E(DIHE)=3941.086 E(IMPR)=447.330 E(VDW )=937.480 E(ELEC)=-30986.173 | | E(HARM)=0.000 E(CDIH)=19.812 E(NCS )=0.000 E(NOE )=67.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.461 E(kin)=69.953 temperature=2.501 | | Etotal =75.047 grad(E)=0.262 E(BOND)=54.704 E(ANGL)=51.626 | | E(DIHE)=9.588 E(IMPR)=8.531 E(VDW )=33.077 E(ELEC)=65.915 | | E(HARM)=0.000 E(CDIH)=6.205 E(NCS )=0.000 E(NOE )=11.000 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4336.771 E(kin)=13319.769 temperature=476.289 | | Etotal =-17656.540 grad(E)=34.445 E(BOND)=4276.836 E(ANGL)=3470.753 | | E(DIHE)=3950.104 E(IMPR)=454.099 E(VDW )=889.660 E(ELEC)=-30789.409 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=69.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=281.851 E(kin)=86.107 temperature=3.079 | | Etotal =244.298 grad(E)=0.288 E(BOND)=69.077 E(ANGL)=65.211 | | E(DIHE)=16.032 E(IMPR)=22.773 E(VDW )=100.315 E(ELEC)=244.863 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=9.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.01453 0.00220 -0.01576 ang. mom. [amu A/ps] : 206652.90586 488794.74018 591399.63921 kin. ener. [Kcal/mol] : 0.26039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-5215.419 E(kin)=12565.319 temperature=449.311 | | Etotal =-17780.738 grad(E)=33.725 E(BOND)=4159.201 E(ANGL)=3444.639 | | E(DIHE)=3958.286 E(IMPR)=626.170 E(VDW )=884.935 E(ELEC)=-30937.061 | | E(HARM)=0.000 E(CDIH)=19.150 E(NCS )=0.000 E(NOE )=63.941 | | 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 1102970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1102879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5770.910 E(kin)=12589.560 temperature=450.178 | | Etotal =-18360.470 grad(E)=33.656 E(BOND)=4164.926 E(ANGL)=3319.577 | | E(DIHE)=3950.453 E(IMPR)=512.758 E(VDW )=987.874 E(ELEC)=-31388.317 | | E(HARM)=0.000 E(CDIH)=19.216 E(NCS )=0.000 E(NOE )=73.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5537.695 E(kin)=12654.472 temperature=452.499 | | Etotal =-18192.168 grad(E)=33.647 E(BOND)=4150.358 E(ANGL)=3377.718 | | E(DIHE)=3948.600 E(IMPR)=532.450 E(VDW )=931.078 E(ELEC)=-31219.456 | | E(HARM)=0.000 E(CDIH)=22.674 E(NCS )=0.000 E(NOE )=64.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.140 E(kin)=59.317 temperature=2.121 | | Etotal =158.167 grad(E)=0.161 E(BOND)=73.957 E(ANGL)=40.088 | | E(DIHE)=6.186 E(IMPR)=28.252 E(VDW )=37.620 E(ELEC)=116.670 | | E(HARM)=0.000 E(CDIH)=4.079 E(NCS )=0.000 E(NOE )=5.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1103301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5991.757 E(kin)=12616.651 temperature=451.147 | | Etotal =-18608.408 grad(E)=33.325 E(BOND)=4091.378 E(ANGL)=3254.753 | | E(DIHE)=3951.874 E(IMPR)=502.731 E(VDW )=971.071 E(ELEC)=-31473.366 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=74.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5928.637 E(kin)=12611.237 temperature=450.953 | | Etotal =-18539.875 grad(E)=33.350 E(BOND)=4116.005 E(ANGL)=3276.660 | | E(DIHE)=3949.379 E(IMPR)=519.195 E(VDW )=962.190 E(ELEC)=-31459.463 | | E(HARM)=0.000 E(CDIH)=24.693 E(NCS )=0.000 E(NOE )=71.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.571 E(kin)=59.763 temperature=2.137 | | Etotal =77.295 grad(E)=0.114 E(BOND)=62.502 E(ANGL)=43.231 | | E(DIHE)=8.084 E(IMPR)=9.247 E(VDW )=31.951 E(ELEC)=41.571 | | E(HARM)=0.000 E(CDIH)=6.069 E(NCS )=0.000 E(NOE )=7.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5733.166 E(kin)=12632.855 temperature=451.726 | | Etotal =-18366.021 grad(E)=33.499 E(BOND)=4133.182 E(ANGL)=3327.189 | | E(DIHE)=3948.990 E(IMPR)=525.822 E(VDW )=946.634 E(ELEC)=-31339.459 | | E(HARM)=0.000 E(CDIH)=23.684 E(NCS )=0.000 E(NOE )=67.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=236.597 E(kin)=63.343 temperature=2.265 | | Etotal =213.824 grad(E)=0.204 E(BOND)=70.591 E(ANGL)=65.507 | | E(DIHE)=7.208 E(IMPR)=22.040 E(VDW )=38.211 E(ELEC)=148.563 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=7.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1104057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6170.481 E(kin)=12654.204 temperature=452.490 | | Etotal =-18824.685 grad(E)=32.899 E(BOND)=4018.841 E(ANGL)=3247.413 | | E(DIHE)=3947.020 E(IMPR)=485.540 E(VDW )=1030.522 E(ELEC)=-31641.253 | | E(HARM)=0.000 E(CDIH)=22.241 E(NCS )=0.000 E(NOE )=64.992 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6106.477 E(kin)=12607.298 temperature=450.812 | | Etotal =-18713.775 grad(E)=33.226 E(BOND)=4087.341 E(ANGL)=3223.280 | | E(DIHE)=3942.549 E(IMPR)=491.275 E(VDW )=961.112 E(ELEC)=-31507.496 | | E(HARM)=0.000 E(CDIH)=22.026 E(NCS )=0.000 E(NOE )=66.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.973 E(kin)=56.647 temperature=2.026 | | Etotal =57.359 grad(E)=0.199 E(BOND)=62.445 E(ANGL)=42.357 | | E(DIHE)=12.011 E(IMPR)=11.374 E(VDW )=30.669 E(ELEC)=59.319 | | E(HARM)=0.000 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5857.603 E(kin)=12624.336 temperature=451.422 | | Etotal =-18481.939 grad(E)=33.408 E(BOND)=4117.902 E(ANGL)=3292.553 | | E(DIHE)=3946.843 E(IMPR)=514.307 E(VDW )=951.460 E(ELEC)=-31395.471 | | E(HARM)=0.000 E(CDIH)=23.131 E(NCS )=0.000 E(NOE )=67.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=262.237 E(kin)=62.367 temperature=2.230 | | Etotal =241.767 grad(E)=0.240 E(BOND)=71.336 E(ANGL)=76.538 | | E(DIHE)=9.589 E(IMPR)=25.143 E(VDW )=36.517 E(ELEC)=148.868 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1106702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6113.862 E(kin)=12549.015 temperature=448.728 | | Etotal =-18662.877 grad(E)=33.049 E(BOND)=4132.642 E(ANGL)=3238.873 | | E(DIHE)=3938.204 E(IMPR)=472.514 E(VDW )=969.101 E(ELEC)=-31503.593 | | E(HARM)=0.000 E(CDIH)=21.078 E(NCS )=0.000 E(NOE )=68.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6147.930 E(kin)=12574.413 temperature=449.636 | | Etotal =-18722.342 grad(E)=33.200 E(BOND)=4084.280 E(ANGL)=3232.279 | | E(DIHE)=3944.674 E(IMPR)=474.371 E(VDW )=1024.190 E(ELEC)=-31576.591 | | E(HARM)=0.000 E(CDIH)=21.567 E(NCS )=0.000 E(NOE )=72.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.813 E(kin)=51.839 temperature=1.854 | | Etotal =60.328 grad(E)=0.240 E(BOND)=62.425 E(ANGL)=56.302 | | E(DIHE)=13.287 E(IMPR)=11.492 E(VDW )=57.806 E(ELEC)=81.363 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5930.185 E(kin)=12611.855 temperature=450.975 | | Etotal =-18542.040 grad(E)=33.356 E(BOND)=4109.496 E(ANGL)=3277.484 | | E(DIHE)=3946.301 E(IMPR)=504.323 E(VDW )=969.643 E(ELEC)=-31440.751 | | E(HARM)=0.000 E(CDIH)=22.740 E(NCS )=0.000 E(NOE )=68.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.898 E(kin)=63.690 temperature=2.277 | | Etotal =235.764 grad(E)=0.256 E(BOND)=70.731 E(ANGL)=76.598 | | E(DIHE)=10.676 E(IMPR)=28.393 E(VDW )=53.172 E(ELEC)=156.291 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.00240 0.00830 0.00536 ang. mom. [amu A/ps] :-258126.45546 125806.40034 -82164.79054 kin. ener. [Kcal/mol] : 0.05802 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-6697.627 E(kin)=11759.562 temperature=420.499 | | Etotal =-18457.189 grad(E)=32.750 E(BOND)=4064.047 E(ANGL)=3324.151 | | E(DIHE)=3938.204 E(IMPR)=661.520 E(VDW )=969.101 E(ELEC)=-31503.593 | | E(HARM)=0.000 E(CDIH)=21.078 E(NCS )=0.000 E(NOE )=68.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1108909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7392.920 E(kin)=11921.391 temperature=426.286 | | Etotal =-19314.310 grad(E)=31.972 E(BOND)=3884.678 E(ANGL)=3069.276 | | E(DIHE)=3946.423 E(IMPR)=518.302 E(VDW )=967.107 E(ELEC)=-31811.561 | | E(HARM)=0.000 E(CDIH)=29.296 E(NCS )=0.000 E(NOE )=82.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7094.421 E(kin)=11973.644 temperature=428.154 | | Etotal =-19068.065 grad(E)=32.407 E(BOND)=3942.195 E(ANGL)=3141.021 | | E(DIHE)=3937.490 E(IMPR)=558.168 E(VDW )=940.203 E(ELEC)=-31686.748 | | E(HARM)=0.000 E(CDIH)=20.484 E(NCS )=0.000 E(NOE )=79.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=252.039 E(kin)=75.508 temperature=2.700 | | Etotal =235.761 grad(E)=0.267 E(BOND)=60.892 E(ANGL)=65.272 | | E(DIHE)=8.930 E(IMPR)=30.485 E(VDW )=21.864 E(ELEC)=132.552 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1107507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7500.600 E(kin)=11826.293 temperature=422.885 | | Etotal =-19326.893 grad(E)=32.246 E(BOND)=4028.862 E(ANGL)=3010.729 | | E(DIHE)=3926.517 E(IMPR)=562.047 E(VDW )=939.197 E(ELEC)=-31877.082 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=66.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7428.469 E(kin)=11897.209 temperature=425.421 | | Etotal =-19325.678 grad(E)=32.208 E(BOND)=3911.282 E(ANGL)=3038.012 | | E(DIHE)=3944.925 E(IMPR)=529.720 E(VDW )=924.240 E(ELEC)=-31769.954 | | E(HARM)=0.000 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=78.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.457 E(kin)=59.096 temperature=2.113 | | Etotal =69.605 grad(E)=0.171 E(BOND)=57.384 E(ANGL)=38.112 | | E(DIHE)=16.989 E(IMPR)=12.929 E(VDW )=28.687 E(ELEC)=37.705 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=5.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7261.445 E(kin)=11935.426 temperature=426.787 | | Etotal =-19196.872 grad(E)=32.308 E(BOND)=3926.739 E(ANGL)=3089.516 | | E(DIHE)=3941.208 E(IMPR)=543.944 E(VDW )=932.221 E(ELEC)=-31728.351 | | E(HARM)=0.000 E(CDIH)=18.852 E(NCS )=0.000 E(NOE )=78.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.683 E(kin)=77.830 temperature=2.783 | | Etotal =216.345 grad(E)=0.246 E(BOND)=61.150 E(ANGL)=74.224 | | E(DIHE)=14.072 E(IMPR)=27.396 E(VDW )=26.724 E(ELEC)=105.956 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=4.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1106917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1107077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7650.406 E(kin)=11996.465 temperature=428.970 | | Etotal =-19646.870 grad(E)=31.700 E(BOND)=3861.891 E(ANGL)=2982.500 | | E(DIHE)=3958.978 E(IMPR)=516.306 E(VDW )=1198.465 E(ELEC)=-32255.366 | | E(HARM)=0.000 E(CDIH)=17.039 E(NCS )=0.000 E(NOE )=73.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7554.009 E(kin)=11906.259 temperature=425.744 | | Etotal =-19460.268 grad(E)=32.120 E(BOND)=3909.947 E(ANGL)=3057.741 | | E(DIHE)=3932.317 E(IMPR)=528.949 E(VDW )=1059.251 E(ELEC)=-32038.633 | | E(HARM)=0.000 E(CDIH)=17.805 E(NCS )=0.000 E(NOE )=72.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.248 E(kin)=59.584 temperature=2.131 | | Etotal =86.093 grad(E)=0.213 E(BOND)=49.175 E(ANGL)=47.850 | | E(DIHE)=21.222 E(IMPR)=16.410 E(VDW )=79.226 E(ELEC)=147.239 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=5.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7358.967 E(kin)=11925.704 temperature=426.440 | | Etotal =-19284.670 grad(E)=32.245 E(BOND)=3921.142 E(ANGL)=3078.925 | | E(DIHE)=3938.244 E(IMPR)=538.946 E(VDW )=974.565 E(ELEC)=-31831.778 | | E(HARM)=0.000 E(CDIH)=18.503 E(NCS )=0.000 E(NOE )=76.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=245.669 E(kin)=73.558 temperature=2.630 | | Etotal =221.565 grad(E)=0.251 E(BOND)=57.979 E(ANGL)=68.267 | | E(DIHE)=17.312 E(IMPR)=25.300 E(VDW )=78.449 E(ELEC)=190.014 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=5.878 | | 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 1107381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7849.254 E(kin)=11865.214 temperature=424.277 | | Etotal =-19714.469 grad(E)=31.927 E(BOND)=3919.001 E(ANGL)=3012.436 | | E(DIHE)=3897.012 E(IMPR)=533.765 E(VDW )=1065.410 E(ELEC)=-32241.706 | | E(HARM)=0.000 E(CDIH)=26.711 E(NCS )=0.000 E(NOE )=72.903 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7808.479 E(kin)=11907.272 temperature=425.781 | | Etotal =-19715.751 grad(E)=31.977 E(BOND)=3893.617 E(ANGL)=3006.527 | | E(DIHE)=3920.594 E(IMPR)=518.609 E(VDW )=1158.458 E(ELEC)=-32300.222 | | E(HARM)=0.000 E(CDIH)=20.558 E(NCS )=0.000 E(NOE )=66.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.909 E(kin)=77.300 temperature=2.764 | | Etotal =80.909 grad(E)=0.306 E(BOND)=49.479 E(ANGL)=41.557 | | E(DIHE)=14.394 E(IMPR)=21.096 E(VDW )=37.589 E(ELEC)=38.751 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=6.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7471.345 E(kin)=11921.096 temperature=426.275 | | Etotal =-19392.440 grad(E)=32.178 E(BOND)=3914.261 E(ANGL)=3060.825 | | E(DIHE)=3933.832 E(IMPR)=533.861 E(VDW )=1020.538 E(ELEC)=-31948.889 | | E(HARM)=0.000 E(CDIH)=19.017 E(NCS )=0.000 E(NOE )=74.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=290.017 E(kin)=74.937 temperature=2.680 | | Etotal =270.736 grad(E)=0.290 E(BOND)=57.230 E(ANGL)=70.070 | | E(DIHE)=18.302 E(IMPR)=25.863 E(VDW )=106.346 E(ELEC)=261.915 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=7.628 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.02551 0.01055 0.00732 ang. mom. [amu A/ps] : -27417.90349-158681.09070 -49634.12388 kin. ener. [Kcal/mol] : 0.45727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-8208.704 E(kin)=11271.841 temperature=403.059 | | Etotal =-19480.545 grad(E)=31.700 E(BOND)=3855.662 E(ANGL)=3096.191 | | E(DIHE)=3897.012 E(IMPR)=747.270 E(VDW )=1065.410 E(ELEC)=-32241.706 | | E(HARM)=0.000 E(CDIH)=26.711 E(NCS )=0.000 E(NOE )=72.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1109549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9058.316 E(kin)=11339.626 temperature=405.483 | | Etotal =-20397.942 grad(E)=30.632 E(BOND)=3630.382 E(ANGL)=2839.325 | | E(DIHE)=3941.693 E(IMPR)=526.293 E(VDW )=1175.385 E(ELEC)=-32595.808 | | E(HARM)=0.000 E(CDIH)=13.016 E(NCS )=0.000 E(NOE )=71.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8767.390 E(kin)=11290.202 temperature=403.715 | | Etotal =-20057.592 grad(E)=31.173 E(BOND)=3749.358 E(ANGL)=2922.118 | | E(DIHE)=3939.169 E(IMPR)=576.521 E(VDW )=1146.721 E(ELEC)=-32469.655 | | E(HARM)=0.000 E(CDIH)=17.059 E(NCS )=0.000 E(NOE )=61.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=262.762 E(kin)=78.974 temperature=2.824 | | Etotal =214.665 grad(E)=0.232 E(BOND)=61.694 E(ANGL)=60.902 | | E(DIHE)=17.871 E(IMPR)=44.609 E(VDW )=24.265 E(ELEC)=127.472 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=9.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1110755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1111133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9175.268 E(kin)=11143.839 temperature=398.482 | | Etotal =-20319.107 grad(E)=30.994 E(BOND)=3723.952 E(ANGL)=2851.940 | | E(DIHE)=3891.081 E(IMPR)=554.910 E(VDW )=1178.012 E(ELEC)=-32602.061 | | E(HARM)=0.000 E(CDIH)=19.452 E(NCS )=0.000 E(NOE )=63.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9147.101 E(kin)=11198.993 temperature=400.454 | | Etotal =-20346.093 grad(E)=30.902 E(BOND)=3701.055 E(ANGL)=2859.038 | | E(DIHE)=3925.664 E(IMPR)=550.422 E(VDW )=1175.544 E(ELEC)=-32644.562 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=68.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.378 E(kin)=57.872 temperature=2.069 | | Etotal =55.852 grad(E)=0.166 E(BOND)=50.720 E(ANGL)=26.449 | | E(DIHE)=14.652 E(IMPR)=15.965 E(VDW )=19.672 E(ELEC)=49.734 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=3.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8957.246 E(kin)=11244.597 temperature=402.085 | | Etotal =-20201.843 grad(E)=31.038 E(BOND)=3725.207 E(ANGL)=2890.578 | | E(DIHE)=3932.416 E(IMPR)=563.472 E(VDW )=1161.132 E(ELEC)=-32557.108 | | E(HARM)=0.000 E(CDIH)=17.807 E(NCS )=0.000 E(NOE )=64.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=266.455 E(kin)=82.902 temperature=2.964 | | Etotal =213.093 grad(E)=0.243 E(BOND)=61.422 E(ANGL)=56.560 | | E(DIHE)=17.681 E(IMPR)=35.954 E(VDW )=26.374 E(ELEC)=130.420 | | E(HARM)=0.000 E(CDIH)=4.793 E(NCS )=0.000 E(NOE )=7.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1112771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114896 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9153.117 E(kin)=11245.888 temperature=402.131 | | Etotal =-20399.005 grad(E)=30.819 E(BOND)=3692.090 E(ANGL)=2903.320 | | E(DIHE)=3910.000 E(IMPR)=526.994 E(VDW )=1136.570 E(ELEC)=-32651.232 | | E(HARM)=0.000 E(CDIH)=14.995 E(NCS )=0.000 E(NOE )=68.257 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9172.899 E(kin)=11184.898 temperature=399.950 | | Etotal =-20357.797 grad(E)=30.882 E(BOND)=3694.987 E(ANGL)=2861.529 | | E(DIHE)=3925.825 E(IMPR)=526.561 E(VDW )=1242.302 E(ELEC)=-32694.512 | | E(HARM)=0.000 E(CDIH)=15.514 E(NCS )=0.000 E(NOE )=69.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.093 E(kin)=46.730 temperature=1.671 | | Etotal =48.521 grad(E)=0.144 E(BOND)=53.808 E(ANGL)=28.010 | | E(DIHE)=17.545 E(IMPR)=19.575 E(VDW )=63.990 E(ELEC)=84.814 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=4.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9029.130 E(kin)=11224.697 temperature=401.373 | | Etotal =-20253.827 grad(E)=30.986 E(BOND)=3715.133 E(ANGL)=2880.895 | | E(DIHE)=3930.219 E(IMPR)=551.168 E(VDW )=1188.189 E(ELEC)=-32602.910 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=66.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=240.393 E(kin)=78.114 temperature=2.793 | | Etotal =190.950 grad(E)=0.227 E(BOND)=60.689 E(ANGL)=50.811 | | E(DIHE)=17.907 E(IMPR)=35.948 E(VDW )=57.383 E(ELEC)=133.914 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=7.311 | | 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 1115504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9303.030 E(kin)=11159.752 temperature=399.051 | | Etotal =-20462.781 grad(E)=31.009 E(BOND)=3743.972 E(ANGL)=2930.639 | | E(DIHE)=3927.862 E(IMPR)=525.423 E(VDW )=1187.233 E(ELEC)=-32854.940 | | E(HARM)=0.000 E(CDIH)=19.698 E(NCS )=0.000 E(NOE )=57.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9286.307 E(kin)=11204.418 temperature=400.648 | | Etotal =-20490.725 grad(E)=30.821 E(BOND)=3699.820 E(ANGL)=2861.879 | | E(DIHE)=3928.740 E(IMPR)=533.365 E(VDW )=1182.761 E(ELEC)=-32778.621 | | E(HARM)=0.000 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=64.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.179 E(kin)=50.443 temperature=1.804 | | Etotal =52.279 grad(E)=0.131 E(BOND)=51.658 E(ANGL)=31.856 | | E(DIHE)=10.931 E(IMPR)=14.699 E(VDW )=33.707 E(ELEC)=73.141 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=3.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9093.424 E(kin)=11219.628 temperature=401.192 | | Etotal =-20313.052 grad(E)=30.945 E(BOND)=3711.305 E(ANGL)=2876.141 | | E(DIHE)=3929.849 E(IMPR)=546.717 E(VDW )=1186.832 E(ELEC)=-32646.837 | | E(HARM)=0.000 E(CDIH)=17.006 E(NCS )=0.000 E(NOE )=65.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.428 E(kin)=72.729 temperature=2.601 | | Etotal =196.347 grad(E)=0.220 E(BOND)=58.936 E(ANGL)=47.517 | | E(DIHE)=16.456 E(IMPR)=32.904 E(VDW )=52.527 E(ELEC)=143.443 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=6.664 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00435 -0.01622 -0.01820 ang. mom. [amu A/ps] : 244501.77894-111225.83542-145690.05332 kin. ener. [Kcal/mol] : 0.34383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-9842.017 E(kin)=10392.126 temperature=371.602 | | Etotal =-20234.143 grad(E)=30.878 E(BOND)=3683.119 E(ANGL)=3009.961 | | E(DIHE)=3927.862 E(IMPR)=735.592 E(VDW )=1187.233 E(ELEC)=-32854.940 | | E(HARM)=0.000 E(CDIH)=19.698 E(NCS )=0.000 E(NOE )=57.332 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1116901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116855 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10665.773 E(kin)=10480.292 temperature=374.755 | | Etotal =-21146.064 grad(E)=30.004 E(BOND)=3537.941 E(ANGL)=2747.430 | | E(DIHE)=3941.399 E(IMPR)=533.044 E(VDW )=1140.144 E(ELEC)=-33131.579 | | E(HARM)=0.000 E(CDIH)=14.409 E(NCS )=0.000 E(NOE )=71.148 | | 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)=-10348.839 E(kin)=10588.825 temperature=378.636 | | Etotal =-20937.664 grad(E)=30.245 E(BOND)=3594.543 E(ANGL)=2780.134 | | E(DIHE)=3939.746 E(IMPR)=562.096 E(VDW )=1108.979 E(ELEC)=-33008.116 | | E(HARM)=0.000 E(CDIH)=17.356 E(NCS )=0.000 E(NOE )=67.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=288.606 E(kin)=81.486 temperature=2.914 | | Etotal =253.398 grad(E)=0.214 E(BOND)=52.317 E(ANGL)=61.991 | | E(DIHE)=8.725 E(IMPR)=48.947 E(VDW )=31.899 E(ELEC)=112.864 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=3.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1117492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10995.683 E(kin)=10450.406 temperature=373.686 | | Etotal =-21446.090 grad(E)=30.212 E(BOND)=3532.354 E(ANGL)=2723.195 | | E(DIHE)=3908.326 E(IMPR)=542.096 E(VDW )=1304.174 E(ELEC)=-33540.032 | | E(HARM)=0.000 E(CDIH)=17.594 E(NCS )=0.000 E(NOE )=66.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10875.201 E(kin)=10528.141 temperature=376.466 | | Etotal =-21403.342 grad(E)=29.924 E(BOND)=3530.861 E(ANGL)=2704.497 | | E(DIHE)=3923.006 E(IMPR)=534.939 E(VDW )=1254.645 E(ELEC)=-33433.604 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=66.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.281 E(kin)=57.578 temperature=2.059 | | Etotal =124.063 grad(E)=0.224 E(BOND)=57.619 E(ANGL)=44.611 | | E(DIHE)=9.667 E(IMPR)=14.679 E(VDW )=37.131 E(ELEC)=114.066 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=7.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10612.020 E(kin)=10558.483 temperature=377.551 | | Etotal =-21170.503 grad(E)=30.085 E(BOND)=3562.702 E(ANGL)=2742.315 | | E(DIHE)=3931.376 E(IMPR)=548.518 E(VDW )=1181.812 E(ELEC)=-33220.860 | | E(HARM)=0.000 E(CDIH)=16.627 E(NCS )=0.000 E(NOE )=67.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=345.352 E(kin)=76.800 temperature=2.746 | | Etotal =306.619 grad(E)=0.272 E(BOND)=63.579 E(ANGL)=65.930 | | E(DIHE)=12.444 E(IMPR)=38.601 E(VDW )=80.640 E(ELEC)=241.111 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=5.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1119775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1120426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1122358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11198.658 E(kin)=10470.152 temperature=374.392 | | Etotal =-21668.810 grad(E)=29.769 E(BOND)=3464.653 E(ANGL)=2684.896 | | E(DIHE)=3947.520 E(IMPR)=510.134 E(VDW )=1394.035 E(ELEC)=-33771.027 | | E(HARM)=0.000 E(CDIH)=15.271 E(NCS )=0.000 E(NOE )=85.707 | | 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)=-11137.267 E(kin)=10511.630 temperature=375.875 | | Etotal =-21648.897 grad(E)=29.743 E(BOND)=3514.569 E(ANGL)=2701.303 | | E(DIHE)=3929.141 E(IMPR)=519.012 E(VDW )=1356.598 E(ELEC)=-33755.576 | | E(HARM)=0.000 E(CDIH)=16.314 E(NCS )=0.000 E(NOE )=69.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.463 E(kin)=56.371 temperature=2.016 | | Etotal =97.524 grad(E)=0.160 E(BOND)=51.925 E(ANGL)=44.612 | | E(DIHE)=15.340 E(IMPR)=19.656 E(VDW )=37.489 E(ELEC)=91.737 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10787.102 E(kin)=10542.865 temperature=376.992 | | Etotal =-21329.967 grad(E)=29.971 E(BOND)=3546.658 E(ANGL)=2728.645 | | E(DIHE)=3930.631 E(IMPR)=538.682 E(VDW )=1240.074 E(ELEC)=-33399.099 | | E(HARM)=0.000 E(CDIH)=16.522 E(NCS )=0.000 E(NOE )=67.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=379.285 E(kin)=74.022 temperature=2.647 | | Etotal =341.621 grad(E)=0.289 E(BOND)=64.097 E(ANGL)=62.730 | | E(DIHE)=13.520 E(IMPR)=36.271 E(VDW )=107.669 E(ELEC)=324.191 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=5.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1123335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11099.922 E(kin)=10478.735 temperature=374.699 | | Etotal =-21578.656 grad(E)=29.889 E(BOND)=3552.917 E(ANGL)=2689.706 | | E(DIHE)=3905.357 E(IMPR)=562.720 E(VDW )=1375.325 E(ELEC)=-33755.984 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=75.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11119.617 E(kin)=10475.511 temperature=374.584 | | Etotal =-21595.128 grad(E)=29.741 E(BOND)=3522.794 E(ANGL)=2693.565 | | E(DIHE)=3926.452 E(IMPR)=523.234 E(VDW )=1402.773 E(ELEC)=-33755.846 | | E(HARM)=0.000 E(CDIH)=16.804 E(NCS )=0.000 E(NOE )=75.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.972 E(kin)=51.172 temperature=1.830 | | Etotal =53.007 grad(E)=0.124 E(BOND)=43.509 E(ANGL)=40.929 | | E(DIHE)=15.506 E(IMPR)=17.996 E(VDW )=22.292 E(ELEC)=44.110 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=7.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10870.231 E(kin)=10526.027 temperature=376.390 | | Etotal =-21396.258 grad(E)=29.913 E(BOND)=3540.692 E(ANGL)=2719.875 | | E(DIHE)=3929.586 E(IMPR)=534.820 E(VDW )=1280.749 E(ELEC)=-33488.285 | | E(HARM)=0.000 E(CDIH)=16.593 E(NCS )=0.000 E(NOE )=69.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=359.171 E(kin)=74.931 temperature=2.679 | | Etotal =318.456 grad(E)=0.276 E(BOND)=60.509 E(ANGL)=60.007 | | E(DIHE)=14.159 E(IMPR)=33.353 E(VDW )=117.396 E(ELEC)=321.207 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=6.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.00772 0.00725 -0.01392 ang. mom. [amu A/ps] : 18851.18562 29915.97631 53990.44346 kin. ener. [Kcal/mol] : 0.17143 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-11559.257 E(kin)=9768.553 temperature=349.304 | | Etotal =-21327.810 grad(E)=29.877 E(BOND)=3502.570 E(ANGL)=2765.812 | | E(DIHE)=3905.357 E(IMPR)=787.808 E(VDW )=1375.325 E(ELEC)=-33755.984 | | E(HARM)=0.000 E(CDIH)=15.732 E(NCS )=0.000 E(NOE )=75.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1126667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12446.154 E(kin)=9854.279 temperature=352.370 | | Etotal =-22300.433 grad(E)=28.879 E(BOND)=3370.472 E(ANGL)=2556.547 | | E(DIHE)=3949.581 E(IMPR)=530.989 E(VDW )=1367.222 E(ELEC)=-34149.522 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=61.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12114.907 E(kin)=9898.805 temperature=353.962 | | Etotal =-22013.711 grad(E)=29.025 E(BOND)=3393.113 E(ANGL)=2611.217 | | E(DIHE)=3948.031 E(IMPR)=554.165 E(VDW )=1342.726 E(ELEC)=-33948.953 | | E(HARM)=0.000 E(CDIH)=17.185 E(NCS )=0.000 E(NOE )=68.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=280.657 E(kin)=77.302 temperature=2.764 | | Etotal =242.057 grad(E)=0.322 E(BOND)=57.842 E(ANGL)=61.024 | | E(DIHE)=13.985 E(IMPR)=51.458 E(VDW )=48.056 E(ELEC)=106.347 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=3.878 | | 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 1126202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12674.781 E(kin)=9720.008 temperature=347.568 | | Etotal =-22394.789 grad(E)=28.810 E(BOND)=3413.460 E(ANGL)=2498.646 | | E(DIHE)=3932.157 E(IMPR)=531.614 E(VDW )=1549.030 E(ELEC)=-34415.584 | | E(HARM)=0.000 E(CDIH)=18.675 E(NCS )=0.000 E(NOE )=77.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12642.169 E(kin)=9812.775 temperature=350.886 | | Etotal =-22454.943 grad(E)=28.646 E(BOND)=3338.610 E(ANGL)=2532.303 | | E(DIHE)=3934.139 E(IMPR)=524.328 E(VDW )=1430.906 E(ELEC)=-34293.827 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=64.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.027 E(kin)=67.132 temperature=2.401 | | Etotal =75.406 grad(E)=0.274 E(BOND)=54.846 E(ANGL)=48.771 | | E(DIHE)=13.047 E(IMPR)=11.674 E(VDW )=49.061 E(ELEC)=77.993 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12378.538 E(kin)=9855.790 temperature=352.424 | | Etotal =-22234.327 grad(E)=28.836 E(BOND)=3365.862 E(ANGL)=2571.760 | | E(DIHE)=3941.085 E(IMPR)=539.246 E(VDW )=1386.816 E(ELEC)=-34121.390 | | E(HARM)=0.000 E(CDIH)=15.731 E(NCS )=0.000 E(NOE )=66.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=333.994 E(kin)=84.211 temperature=3.011 | | Etotal =284.271 grad(E)=0.354 E(BOND)=62.606 E(ANGL)=67.883 | | E(DIHE)=15.203 E(IMPR)=40.183 E(VDW )=65.590 E(ELEC)=196.038 | | E(HARM)=0.000 E(CDIH)=3.831 E(NCS )=0.000 E(NOE )=5.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1127335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1128854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12870.291 E(kin)=9858.325 temperature=352.514 | | Etotal =-22728.616 grad(E)=28.194 E(BOND)=3279.215 E(ANGL)=2511.456 | | E(DIHE)=3943.266 E(IMPR)=481.176 E(VDW )=1399.448 E(ELEC)=-34414.054 | | E(HARM)=0.000 E(CDIH)=15.272 E(NCS )=0.000 E(NOE )=55.606 | | 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)=-12764.729 E(kin)=9813.762 temperature=350.921 | | Etotal =-22578.491 grad(E)=28.553 E(BOND)=3331.568 E(ANGL)=2526.478 | | E(DIHE)=3947.718 E(IMPR)=495.051 E(VDW )=1478.234 E(ELEC)=-34438.513 | | E(HARM)=0.000 E(CDIH)=16.608 E(NCS )=0.000 E(NOE )=64.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.270 E(kin)=64.741 temperature=2.315 | | Etotal =89.366 grad(E)=0.321 E(BOND)=50.401 E(ANGL)=44.461 | | E(DIHE)=10.720 E(IMPR)=12.560 E(VDW )=45.447 E(ELEC)=19.422 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=6.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12507.268 E(kin)=9841.781 temperature=351.923 | | Etotal =-22349.049 grad(E)=28.741 E(BOND)=3354.431 E(ANGL)=2556.666 | | E(DIHE)=3943.296 E(IMPR)=524.515 E(VDW )=1417.289 E(ELEC)=-34227.098 | | E(HARM)=0.000 E(CDIH)=16.023 E(NCS )=0.000 E(NOE )=65.830 | | 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 150 steps ----------------------- | E(kin)+E(total)=329.730 E(kin)=80.730 temperature=2.887 | | Etotal =287.850 grad(E)=0.368 E(BOND)=61.001 E(ANGL)=64.704 | | E(DIHE)=14.219 E(IMPR)=39.536 E(VDW )=73.578 E(ELEC)=219.305 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1129641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1131876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12821.558 E(kin)=9869.596 temperature=352.917 | | Etotal =-22691.154 grad(E)=28.418 E(BOND)=3306.844 E(ANGL)=2486.260 | | E(DIHE)=3955.217 E(IMPR)=512.877 E(VDW )=1494.997 E(ELEC)=-34525.039 | | E(HARM)=0.000 E(CDIH)=16.734 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)=-12853.559 E(kin)=9782.836 temperature=349.815 | | Etotal =-22636.395 grad(E)=28.508 E(BOND)=3325.222 E(ANGL)=2511.256 | | E(DIHE)=3934.278 E(IMPR)=500.595 E(VDW )=1458.182 E(ELEC)=-34447.459 | | E(HARM)=0.000 E(CDIH)=17.249 E(NCS )=0.000 E(NOE )=64.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.370 E(kin)=48.922 temperature=1.749 | | Etotal =50.597 grad(E)=0.176 E(BOND)=47.802 E(ANGL)=38.377 | | E(DIHE)=9.642 E(IMPR)=16.868 E(VDW )=52.941 E(ELEC)=62.691 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12593.841 E(kin)=9827.044 temperature=351.396 | | Etotal =-22420.885 grad(E)=28.683 E(BOND)=3347.129 E(ANGL)=2545.313 | | E(DIHE)=3941.041 E(IMPR)=518.535 E(VDW )=1427.512 E(ELEC)=-34282.188 | | E(HARM)=0.000 E(CDIH)=16.330 E(NCS )=0.000 E(NOE )=65.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=322.724 E(kin)=78.344 temperature=2.801 | | Etotal =279.758 grad(E)=0.346 E(BOND)=59.347 E(ANGL)=62.409 | | E(DIHE)=13.788 E(IMPR)=36.752 E(VDW )=71.236 E(ELEC)=214.845 | | E(HARM)=0.000 E(CDIH)=3.856 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.01719 0.00397 -0.02233 ang. mom. [amu A/ps] :-135926.41472 -24992.81780 472198.62821 kin. ener. [Kcal/mol] : 0.45411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-13374.568 E(kin)=9091.411 temperature=325.091 | | Etotal =-22465.979 grad(E)=28.455 E(BOND)=3258.598 E(ANGL)=2554.531 | | E(DIHE)=3955.217 E(IMPR)=718.027 E(VDW )=1494.997 E(ELEC)=-34525.039 | | E(HARM)=0.000 E(CDIH)=16.734 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 1132579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14179.474 E(kin)=9171.905 temperature=327.969 | | Etotal =-23351.379 grad(E)=27.604 E(BOND)=3171.115 E(ANGL)=2379.251 | | E(DIHE)=3935.254 E(IMPR)=493.075 E(VDW )=1478.299 E(ELEC)=-34881.413 | | E(HARM)=0.000 E(CDIH)=17.802 E(NCS )=0.000 E(NOE )=55.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13853.935 E(kin)=9188.542 temperature=328.564 | | Etotal =-23042.477 grad(E)=28.067 E(BOND)=3249.550 E(ANGL)=2436.028 | | E(DIHE)=3932.359 E(IMPR)=521.101 E(VDW )=1501.812 E(ELEC)=-34769.947 | | E(HARM)=0.000 E(CDIH)=17.745 E(NCS )=0.000 E(NOE )=68.874 | | 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)=268.832 E(kin)=66.014 temperature=2.361 | | Etotal =241.356 grad(E)=0.236 E(BOND)=58.971 E(ANGL)=58.288 | | E(DIHE)=12.007 E(IMPR)=52.580 E(VDW )=21.416 E(ELEC)=111.852 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=4.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1133606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1135704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14370.408 E(kin)=9143.967 temperature=326.970 | | Etotal =-23514.375 grad(E)=27.674 E(BOND)=3228.328 E(ANGL)=2337.600 | | E(DIHE)=3928.057 E(IMPR)=484.772 E(VDW )=1628.008 E(ELEC)=-35198.723 | | E(HARM)=0.000 E(CDIH)=16.681 E(NCS )=0.000 E(NOE )=60.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14223.231 E(kin)=9112.211 temperature=325.835 | | Etotal =-23335.442 grad(E)=27.830 E(BOND)=3207.223 E(ANGL)=2381.543 | | E(DIHE)=3936.807 E(IMPR)=483.616 E(VDW )=1552.350 E(ELEC)=-34980.720 | | E(HARM)=0.000 E(CDIH)=18.254 E(NCS )=0.000 E(NOE )=65.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.411 E(kin)=45.898 temperature=1.641 | | Etotal =92.753 grad(E)=0.157 E(BOND)=43.974 E(ANGL)=33.539 | | E(DIHE)=9.961 E(IMPR)=9.372 E(VDW )=41.385 E(ELEC)=110.860 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=5.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14038.583 E(kin)=9150.376 temperature=327.200 | | Etotal =-23188.960 grad(E)=27.949 E(BOND)=3228.387 E(ANGL)=2408.785 | | E(DIHE)=3934.583 E(IMPR)=502.358 E(VDW )=1527.081 E(ELEC)=-34875.333 | | E(HARM)=0.000 E(CDIH)=17.999 E(NCS )=0.000 E(NOE )=67.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=268.895 E(kin)=68.475 temperature=2.449 | | Etotal =234.275 grad(E)=0.232 E(BOND)=56.156 E(ANGL)=54.803 | | E(DIHE)=11.254 E(IMPR)=42.161 E(VDW )=41.524 E(ELEC)=153.319 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1136360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14536.152 E(kin)=9160.761 temperature=327.571 | | Etotal =-23696.913 grad(E)=27.500 E(BOND)=3123.858 E(ANGL)=2350.573 | | E(DIHE)=3954.489 E(IMPR)=447.184 E(VDW )=1614.634 E(ELEC)=-35261.801 | | E(HARM)=0.000 E(CDIH)=13.188 E(NCS )=0.000 E(NOE )=60.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14494.596 E(kin)=9109.296 temperature=325.731 | | Etotal =-23603.892 grad(E)=27.639 E(BOND)=3189.923 E(ANGL)=2341.328 | | E(DIHE)=3936.569 E(IMPR)=476.254 E(VDW )=1566.103 E(ELEC)=-35194.872 | | E(HARM)=0.000 E(CDIH)=13.587 E(NCS )=0.000 E(NOE )=67.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.573 E(kin)=43.733 temperature=1.564 | | Etotal =52.539 grad(E)=0.216 E(BOND)=46.469 E(ANGL)=34.782 | | E(DIHE)=8.736 E(IMPR)=18.197 E(VDW )=39.001 E(ELEC)=53.911 | | E(HARM)=0.000 E(CDIH)=3.005 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14190.588 E(kin)=9136.683 temperature=326.710 | | Etotal =-23327.270 grad(E)=27.846 E(BOND)=3215.566 E(ANGL)=2386.300 | | E(DIHE)=3935.245 E(IMPR)=493.657 E(VDW )=1540.089 E(ELEC)=-34981.846 | | E(HARM)=0.000 E(CDIH)=16.528 E(NCS )=0.000 E(NOE )=67.192 | | 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 150 steps ----------------------- | E(kin)+E(total)=308.545 E(kin)=64.331 temperature=2.300 | | Etotal =275.263 grad(E)=0.270 E(BOND)=56.133 E(ANGL)=58.453 | | E(DIHE)=10.524 E(IMPR)=38.037 E(VDW )=44.664 E(ELEC)=198.318 | | E(HARM)=0.000 E(CDIH)=4.166 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 | ------------------------------------------------------------------------------- NBONDS: found 1140194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1141314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1143480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14606.752 E(kin)=9091.877 temperature=325.108 | | Etotal =-23698.630 grad(E)=27.643 E(BOND)=3175.137 E(ANGL)=2326.186 | | E(DIHE)=3911.763 E(IMPR)=474.123 E(VDW )=1541.390 E(ELEC)=-35219.553 | | E(HARM)=0.000 E(CDIH)=26.802 E(NCS )=0.000 E(NOE )=65.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14606.414 E(kin)=9096.941 temperature=325.289 | | Etotal =-23703.354 grad(E)=27.524 E(BOND)=3173.182 E(ANGL)=2347.183 | | E(DIHE)=3923.578 E(IMPR)=467.708 E(VDW )=1546.756 E(ELEC)=-35245.371 | | E(HARM)=0.000 E(CDIH)=16.778 E(NCS )=0.000 E(NOE )=66.830 | | 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)=25.368 E(kin)=51.777 temperature=1.851 | | Etotal =51.607 grad(E)=0.237 E(BOND)=42.567 E(ANGL)=41.464 | | E(DIHE)=12.314 E(IMPR)=14.252 E(VDW )=46.387 E(ELEC)=65.854 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=4.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14294.544 E(kin)=9126.747 temperature=326.355 | | Etotal =-23421.291 grad(E)=27.765 E(BOND)=3204.970 E(ANGL)=2376.521 | | E(DIHE)=3932.328 E(IMPR)=487.170 E(VDW )=1541.756 E(ELEC)=-35047.727 | | E(HARM)=0.000 E(CDIH)=16.591 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 200 steps ----------------------- | E(kin)+E(total)=322.462 E(kin)=63.798 temperature=2.281 | | Etotal =289.850 grad(E)=0.297 E(BOND)=56.151 E(ANGL)=57.265 | | E(DIHE)=12.103 E(IMPR)=35.527 E(VDW )=45.193 E(ELEC)=208.812 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=5.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00277 0.01380 -0.02247 ang. mom. [amu A/ps] : -52672.23966-246436.38181 113015.96054 kin. ener. [Kcal/mol] : 0.39393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-15120.320 E(kin)=8372.548 temperature=299.386 | | Etotal =-23492.868 grad(E)=27.742 E(BOND)=3129.349 E(ANGL)=2392.754 | | E(DIHE)=3911.763 E(IMPR)=659.104 E(VDW )=1541.390 E(ELEC)=-35219.553 | | E(HARM)=0.000 E(CDIH)=26.802 E(NCS )=0.000 E(NOE )=65.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1144432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15926.010 E(kin)=8512.825 temperature=304.402 | | Etotal =-24438.835 grad(E)=26.590 E(BOND)=2974.098 E(ANGL)=2220.030 | | E(DIHE)=3937.852 E(IMPR)=459.828 E(VDW )=1571.145 E(ELEC)=-35676.742 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=59.460 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15592.457 E(kin)=8491.390 temperature=303.635 | | Etotal =-24083.847 grad(E)=26.951 E(BOND)=3068.118 E(ANGL)=2267.176 | | E(DIHE)=3924.464 E(IMPR)=501.444 E(VDW )=1530.028 E(ELEC)=-35460.033 | | E(HARM)=0.000 E(CDIH)=18.015 E(NCS )=0.000 E(NOE )=66.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=243.227 E(kin)=63.979 temperature=2.288 | | Etotal =221.814 grad(E)=0.337 E(BOND)=45.417 E(ANGL)=56.346 | | E(DIHE)=9.615 E(IMPR)=52.358 E(VDW )=50.919 E(ELEC)=166.270 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=6.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1147771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16113.132 E(kin)=8457.365 temperature=302.419 | | Etotal =-24570.497 grad(E)=26.525 E(BOND)=3040.405 E(ANGL)=2172.019 | | E(DIHE)=3935.368 E(IMPR)=447.253 E(VDW )=1639.338 E(ELEC)=-35870.640 | | E(HARM)=0.000 E(CDIH)=14.350 E(NCS )=0.000 E(NOE )=51.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16029.197 E(kin)=8411.065 temperature=300.763 | | Etotal =-24440.262 grad(E)=26.651 E(BOND)=3028.054 E(ANGL)=2225.137 | | E(DIHE)=3936.993 E(IMPR)=460.920 E(VDW )=1658.691 E(ELEC)=-35829.245 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=66.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.921 E(kin)=42.287 temperature=1.512 | | Etotal =59.911 grad(E)=0.255 E(BOND)=42.044 E(ANGL)=41.038 | | E(DIHE)=8.274 E(IMPR)=11.195 E(VDW )=39.274 E(ELEC)=68.778 | | E(HARM)=0.000 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=9.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15810.827 E(kin)=8451.228 temperature=302.199 | | Etotal =-24262.055 grad(E)=26.801 E(BOND)=3048.086 E(ANGL)=2246.157 | | E(DIHE)=3930.729 E(IMPR)=481.182 E(VDW )=1594.360 E(ELEC)=-35644.639 | | E(HARM)=0.000 E(CDIH)=15.424 E(NCS )=0.000 E(NOE )=66.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=279.189 E(kin)=67.482 temperature=2.413 | | Etotal =241.150 grad(E)=0.335 E(BOND)=48.130 E(ANGL)=53.585 | | E(DIHE)=10.941 E(IMPR)=42.940 E(VDW )=78.779 E(ELEC)=224.204 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=8.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1149777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16280.477 E(kin)=8411.891 temperature=300.793 | | Etotal =-24692.368 grad(E)=26.139 E(BOND)=3010.123 E(ANGL)=2183.165 | | E(DIHE)=3941.994 E(IMPR)=450.963 E(VDW )=1857.014 E(ELEC)=-36220.021 | | E(HARM)=0.000 E(CDIH)=14.784 E(NCS )=0.000 E(NOE )=69.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16220.286 E(kin)=8407.994 temperature=300.653 | | Etotal =-24628.280 grad(E)=26.490 E(BOND)=3004.348 E(ANGL)=2213.050 | | E(DIHE)=3934.128 E(IMPR)=441.613 E(VDW )=1719.490 E(ELEC)=-36019.792 | | E(HARM)=0.000 E(CDIH)=13.486 E(NCS )=0.000 E(NOE )=65.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.541 E(kin)=39.156 temperature=1.400 | | Etotal =44.955 grad(E)=0.186 E(BOND)=34.831 E(ANGL)=39.199 | | E(DIHE)=8.208 E(IMPR)=12.715 E(VDW )=64.391 E(ELEC)=92.257 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=5.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15947.314 E(kin)=8436.817 temperature=301.684 | | Etotal =-24384.130 grad(E)=26.697 E(BOND)=3033.507 E(ANGL)=2235.121 | | E(DIHE)=3931.862 E(IMPR)=467.992 E(VDW )=1636.070 E(ELEC)=-35769.690 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=66.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=299.485 E(kin)=62.947 temperature=2.251 | | Etotal =263.149 grad(E)=0.328 E(BOND)=48.722 E(ANGL)=51.672 | | E(DIHE)=10.238 E(IMPR)=40.386 E(VDW )=94.863 E(ELEC)=260.046 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=7.581 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1153178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1154458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16349.155 E(kin)=8419.506 temperature=301.065 | | Etotal =-24768.661 grad(E)=26.314 E(BOND)=2985.785 E(ANGL)=2234.971 | | E(DIHE)=3929.929 E(IMPR)=442.115 E(VDW )=1720.309 E(ELEC)=-36150.894 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=56.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16261.045 E(kin)=8399.632 temperature=300.354 | | Etotal =-24660.676 grad(E)=26.433 E(BOND)=2998.337 E(ANGL)=2203.711 | | E(DIHE)=3930.197 E(IMPR)=451.072 E(VDW )=1699.602 E(ELEC)=-36025.281 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=66.444 | | 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)=36.334 E(kin)=47.531 temperature=1.700 | | Etotal =65.420 grad(E)=0.181 E(BOND)=31.648 E(ANGL)=33.099 | | E(DIHE)=7.058 E(IMPR)=14.576 E(VDW )=89.345 E(ELEC)=105.703 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=4.297 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16025.746 E(kin)=8427.520 temperature=301.352 | | Etotal =-24453.267 grad(E)=26.631 E(BOND)=3024.714 E(ANGL)=2227.269 | | E(DIHE)=3931.446 E(IMPR)=463.762 E(VDW )=1651.953 E(ELEC)=-35833.588 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=66.283 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=293.349 E(kin)=61.610 temperature=2.203 | | Etotal =259.509 grad(E)=0.319 E(BOND)=47.568 E(ANGL)=49.612 | | E(DIHE)=9.570 E(IMPR)=36.470 E(VDW )=97.477 E(ELEC)=256.437 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.01290 -0.02969 0.01631 ang. mom. [amu A/ps] : 416919.52317 104747.36373-474011.50882 kin. ener. [Kcal/mol] : 0.73673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-16990.168 E(kin)=7614.957 temperature=272.296 | | Etotal =-24605.125 grad(E)=26.491 E(BOND)=2945.831 E(ANGL)=2300.322 | | E(DIHE)=3929.929 E(IMPR)=580.255 E(VDW )=1720.309 E(ELEC)=-36150.894 | | E(HARM)=0.000 E(CDIH)=13.044 E(NCS )=0.000 E(NOE )=56.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1157139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1157974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17692.604 E(kin)=7775.183 temperature=278.025 | | Etotal =-25467.788 grad(E)=25.535 E(BOND)=2847.982 E(ANGL)=2039.969 | | E(DIHE)=3943.625 E(IMPR)=429.490 E(VDW )=1762.179 E(ELEC)=-36569.261 | | E(HARM)=0.000 E(CDIH)=18.577 E(NCS )=0.000 E(NOE )=59.651 | | 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)=-17393.424 E(kin)=7779.693 temperature=278.187 | | Etotal =-25173.117 grad(E)=25.792 E(BOND)=2901.779 E(ANGL)=2098.339 | | E(DIHE)=3942.767 E(IMPR)=441.822 E(VDW )=1691.955 E(ELEC)=-36331.913 | | E(HARM)=0.000 E(CDIH)=16.814 E(NCS )=0.000 E(NOE )=65.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=211.868 E(kin)=45.755 temperature=1.636 | | Etotal =190.695 grad(E)=0.229 E(BOND)=52.564 E(ANGL)=56.684 | | E(DIHE)=5.450 E(IMPR)=32.301 E(VDW )=44.170 E(ELEC)=142.355 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=4.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1158422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17858.149 E(kin)=7732.731 temperature=276.507 | | Etotal =-25590.881 grad(E)=25.277 E(BOND)=2829.250 E(ANGL)=2025.332 | | E(DIHE)=3939.909 E(IMPR)=422.364 E(VDW )=1863.712 E(ELEC)=-36741.342 | | E(HARM)=0.000 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=58.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17817.067 E(kin)=7708.917 temperature=275.656 | | Etotal =-25525.984 grad(E)=25.470 E(BOND)=2865.414 E(ANGL)=2038.115 | | E(DIHE)=3938.906 E(IMPR)=421.422 E(VDW )=1830.072 E(ELEC)=-36691.830 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=56.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.562 E(kin)=33.701 temperature=1.205 | | Etotal =35.502 grad(E)=0.175 E(BOND)=50.132 E(ANGL)=29.417 | | E(DIHE)=6.077 E(IMPR)=11.960 E(VDW )=37.654 E(ELEC)=76.108 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=1.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17605.246 E(kin)=7744.305 temperature=276.921 | | Etotal =-25349.551 grad(E)=25.631 E(BOND)=2883.596 E(ANGL)=2068.227 | | E(DIHE)=3940.837 E(IMPR)=431.622 E(VDW )=1761.013 E(ELEC)=-36511.871 | | E(HARM)=0.000 E(CDIH)=16.139 E(NCS )=0.000 E(NOE )=60.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=260.802 E(kin)=53.544 temperature=1.915 | | Etotal =223.475 grad(E)=0.260 E(BOND)=54.486 E(ANGL)=54.277 | | E(DIHE)=6.087 E(IMPR)=26.405 E(VDW )=80.333 E(ELEC)=213.105 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=5.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1160675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1162746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18017.236 E(kin)=7726.165 temperature=276.273 | | Etotal =-25743.401 grad(E)=25.232 E(BOND)=2801.671 E(ANGL)=1983.333 | | E(DIHE)=3908.850 E(IMPR)=415.580 E(VDW )=1936.206 E(ELEC)=-36882.260 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=79.242 | | 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)=-17913.274 E(kin)=7710.403 temperature=275.709 | | Etotal =-25623.677 grad(E)=25.398 E(BOND)=2866.763 E(ANGL)=2018.155 | | E(DIHE)=3925.755 E(IMPR)=424.107 E(VDW )=1860.518 E(ELEC)=-36802.805 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=71.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.659 E(kin)=44.577 temperature=1.594 | | Etotal =66.173 grad(E)=0.204 E(BOND)=53.620 E(ANGL)=34.782 | | E(DIHE)=12.844 E(IMPR)=15.458 E(VDW )=27.463 E(ELEC)=77.596 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=9.501 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17707.922 E(kin)=7733.004 temperature=276.517 | | Etotal =-25440.926 grad(E)=25.553 E(BOND)=2877.985 E(ANGL)=2051.536 | | E(DIHE)=3935.810 E(IMPR)=429.117 E(VDW )=1794.182 E(ELEC)=-36608.849 | | E(HARM)=0.000 E(CDIH)=14.922 E(NCS )=0.000 E(NOE )=64.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=258.755 E(kin)=53.189 temperature=1.902 | | Etotal =226.832 grad(E)=0.266 E(BOND)=54.776 E(ANGL)=54.078 | | E(DIHE)=11.412 E(IMPR)=23.601 E(VDW )=82.183 E(ELEC)=226.036 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=8.621 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1163273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18098.677 E(kin)=7701.748 temperature=275.399 | | Etotal =-25800.425 grad(E)=25.126 E(BOND)=2770.040 E(ANGL)=2009.230 | | E(DIHE)=3925.030 E(IMPR)=418.413 E(VDW )=2049.126 E(ELEC)=-37049.564 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=68.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18105.809 E(kin)=7699.799 temperature=275.330 | | Etotal =-25805.607 grad(E)=25.234 E(BOND)=2844.340 E(ANGL)=2015.126 | | E(DIHE)=3912.938 E(IMPR)=417.276 E(VDW )=2002.010 E(ELEC)=-37077.157 | | E(HARM)=0.000 E(CDIH)=13.854 E(NCS )=0.000 E(NOE )=66.006 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.567 E(kin)=36.324 temperature=1.299 | | Etotal =36.824 grad(E)=0.109 E(BOND)=51.248 E(ANGL)=25.948 | | E(DIHE)=9.767 E(IMPR)=11.156 E(VDW )=44.638 E(ELEC)=72.142 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17807.394 E(kin)=7724.703 temperature=276.220 | | Etotal =-25532.096 grad(E)=25.473 E(BOND)=2869.574 E(ANGL)=2042.434 | | E(DIHE)=3930.092 E(IMPR)=426.157 E(VDW )=1846.139 E(ELEC)=-36725.926 | | E(HARM)=0.000 E(CDIH)=14.655 E(NCS )=0.000 E(NOE )=64.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=283.193 E(kin)=51.560 temperature=1.844 | | Etotal =252.714 grad(E)=0.274 E(BOND)=55.850 E(ANGL)=51.090 | | E(DIHE)=14.819 E(IMPR)=21.798 E(VDW )=116.886 E(ELEC)=284.150 | | E(HARM)=0.000 E(CDIH)=3.528 E(NCS )=0.000 E(NOE )=7.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.00392 -0.03197 -0.02133 ang. mom. [amu A/ps] : -45572.84017 -19471.83530-374579.15300 kin. ener. [Kcal/mol] : 0.83660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-18635.192 E(kin)=7012.399 temperature=250.750 | | Etotal =-25647.591 grad(E)=25.465 E(BOND)=2729.583 E(ANGL)=2072.602 | | E(DIHE)=3925.030 E(IMPR)=548.331 E(VDW )=2049.126 E(ELEC)=-37049.564 | | E(HARM)=0.000 E(CDIH)=8.886 E(NCS )=0.000 E(NOE )=68.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1165432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1165879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19469.107 E(kin)=7012.362 temperature=250.748 | | Etotal =-26481.469 grad(E)=24.693 E(BOND)=2625.559 E(ANGL)=1902.401 | | E(DIHE)=3913.282 E(IMPR)=407.421 E(VDW )=1900.743 E(ELEC)=-37309.640 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=64.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19144.630 E(kin)=7094.111 temperature=253.671 | | Etotal =-26238.741 grad(E)=24.751 E(BOND)=2742.518 E(ANGL)=1932.351 | | E(DIHE)=3909.606 E(IMPR)=430.022 E(VDW )=1927.212 E(ELEC)=-37264.136 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=69.938 | | 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)=271.001 E(kin)=55.376 temperature=1.980 | | Etotal =236.086 grad(E)=0.256 E(BOND)=56.804 E(ANGL)=60.773 | | E(DIHE)=10.174 E(IMPR)=25.959 E(VDW )=64.680 E(ELEC)=92.525 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1165851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1166260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19615.031 E(kin)=7046.317 temperature=251.962 | | Etotal =-26661.348 grad(E)=24.071 E(BOND)=2643.942 E(ANGL)=1852.193 | | E(DIHE)=3951.657 E(IMPR)=380.673 E(VDW )=2023.535 E(ELEC)=-37598.483 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=72.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19544.565 E(kin)=7008.493 temperature=250.610 | | Etotal =-26553.058 grad(E)=24.382 E(BOND)=2712.016 E(ANGL)=1867.908 | | E(DIHE)=3940.620 E(IMPR)=403.057 E(VDW )=1961.250 E(ELEC)=-37517.523 | | E(HARM)=0.000 E(CDIH)=13.365 E(NCS )=0.000 E(NOE )=66.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.026 E(kin)=39.829 temperature=1.424 | | Etotal =51.452 grad(E)=0.205 E(BOND)=47.719 E(ANGL)=38.831 | | E(DIHE)=14.359 E(IMPR)=9.233 E(VDW )=42.683 E(ELEC)=77.442 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=2.475 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19344.598 E(kin)=7051.302 temperature=252.141 | | Etotal =-26395.899 grad(E)=24.567 E(BOND)=2727.267 E(ANGL)=1900.130 | | E(DIHE)=3925.113 E(IMPR)=416.540 E(VDW )=1944.231 E(ELEC)=-37390.830 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=68.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=277.886 E(kin)=64.490 temperature=2.306 | | Etotal =232.144 grad(E)=0.296 E(BOND)=54.631 E(ANGL)=60.323 | | E(DIHE)=19.883 E(IMPR)=23.692 E(VDW )=57.379 E(ELEC)=152.743 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=3.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1166653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1167154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19729.144 E(kin)=7019.204 temperature=250.993 | | Etotal =-26748.347 grad(E)=23.952 E(BOND)=2678.258 E(ANGL)=1833.442 | | E(DIHE)=3966.524 E(IMPR)=359.397 E(VDW )=2134.399 E(ELEC)=-37803.316 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=69.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19681.875 E(kin)=7004.439 temperature=250.465 | | Etotal =-26686.314 grad(E)=24.247 E(BOND)=2688.654 E(ANGL)=1864.375 | | E(DIHE)=3946.302 E(IMPR)=390.724 E(VDW )=2067.425 E(ELEC)=-37724.344 | | E(HARM)=0.000 E(CDIH)=14.364 E(NCS )=0.000 E(NOE )=66.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.374 E(kin)=29.790 temperature=1.065 | | Etotal =44.029 grad(E)=0.185 E(BOND)=38.342 E(ANGL)=32.191 | | E(DIHE)=9.178 E(IMPR)=12.729 E(VDW )=28.316 E(ELEC)=58.476 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=3.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19457.023 E(kin)=7035.681 temperature=251.582 | | Etotal =-26492.704 grad(E)=24.460 E(BOND)=2714.396 E(ANGL)=1888.212 | | E(DIHE)=3932.176 E(IMPR)=407.935 E(VDW )=1985.296 E(ELEC)=-37502.001 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=67.457 | | 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 150 steps ----------------------- | E(kin)+E(total)=277.850 E(kin)=59.636 temperature=2.132 | | Etotal =235.193 grad(E)=0.304 E(BOND)=53.019 E(ANGL)=55.276 | | E(DIHE)=19.784 E(IMPR)=24.007 E(VDW )=76.386 E(ELEC)=203.498 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1168923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19824.191 E(kin)=7028.821 temperature=251.337 | | Etotal =-26853.011 grad(E)=23.987 E(BOND)=2706.925 E(ANGL)=1855.954 | | E(DIHE)=3934.682 E(IMPR)=395.236 E(VDW )=2124.655 E(ELEC)=-37927.978 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=51.566 | | 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)=-19754.824 E(kin)=7004.222 temperature=250.457 | | Etotal =-26759.046 grad(E)=24.156 E(BOND)=2694.801 E(ANGL)=1858.512 | | E(DIHE)=3945.630 E(IMPR)=386.410 E(VDW )=2115.010 E(ELEC)=-37832.035 | | E(HARM)=0.000 E(CDIH)=12.374 E(NCS )=0.000 E(NOE )=60.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.053 E(kin)=24.713 temperature=0.884 | | Etotal =49.118 grad(E)=0.091 E(BOND)=51.833 E(ANGL)=26.040 | | E(DIHE)=9.407 E(IMPR)=14.342 E(VDW )=27.181 E(ELEC)=50.270 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=5.819 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19531.473 E(kin)=7027.816 temperature=251.301 | | Etotal =-26559.290 grad(E)=24.384 E(BOND)=2709.497 E(ANGL)=1880.787 | | E(DIHE)=3935.539 E(IMPR)=402.554 E(VDW )=2017.724 E(ELEC)=-37584.510 | | E(HARM)=0.000 E(CDIH)=13.463 E(NCS )=0.000 E(NOE )=65.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=273.628 E(kin)=54.824 temperature=1.960 | | Etotal =235.353 grad(E)=0.298 E(BOND)=53.403 E(ANGL)=51.249 | | E(DIHE)=18.698 E(IMPR)=23.886 E(VDW )=87.839 E(ELEC)=228.284 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=5.316 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.01484 -0.00079 0.00800 ang. mom. [amu A/ps] : -67508.87609-348576.36627-213852.19282 kin. ener. [Kcal/mol] : 0.15970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-20394.098 E(kin)=6318.429 temperature=225.935 | | Etotal =-26712.527 grad(E)=24.494 E(BOND)=2669.596 E(ANGL)=1913.900 | | E(DIHE)=3934.682 E(IMPR)=515.103 E(VDW )=2124.655 E(ELEC)=-37927.978 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=51.566 | | 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 1170638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21194.532 E(kin)=6323.757 temperature=226.125 | | Etotal =-27518.289 grad(E)=23.455 E(BOND)=2576.701 E(ANGL)=1705.457 | | E(DIHE)=3929.932 E(IMPR)=370.140 E(VDW )=2159.929 E(ELEC)=-38351.448 | | E(HARM)=0.000 E(CDIH)=13.402 E(NCS )=0.000 E(NOE )=77.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20874.630 E(kin)=6389.945 temperature=228.492 | | Etotal =-27264.575 grad(E)=23.951 E(BOND)=2612.636 E(ANGL)=1773.473 | | E(DIHE)=3925.662 E(IMPR)=393.918 E(VDW )=2066.055 E(ELEC)=-38113.339 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=63.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=261.746 E(kin)=51.344 temperature=1.836 | | Etotal =229.371 grad(E)=0.293 E(BOND)=36.858 E(ANGL)=53.669 | | E(DIHE)=7.267 E(IMPR)=27.967 E(VDW )=49.056 E(ELEC)=145.609 | | E(HARM)=0.000 E(CDIH)=1.883 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 1170858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1172619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21347.045 E(kin)=6341.540 temperature=226.761 | | Etotal =-27688.585 grad(E)=23.498 E(BOND)=2535.684 E(ANGL)=1704.341 | | E(DIHE)=3907.832 E(IMPR)=391.186 E(VDW )=2141.177 E(ELEC)=-38452.450 | | E(HARM)=0.000 E(CDIH)=10.760 E(NCS )=0.000 E(NOE )=72.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21242.975 E(kin)=6312.339 temperature=225.717 | | Etotal =-27555.314 grad(E)=23.577 E(BOND)=2566.501 E(ANGL)=1736.255 | | E(DIHE)=3916.575 E(IMPR)=376.665 E(VDW )=2168.090 E(ELEC)=-38401.259 | | E(HARM)=0.000 E(CDIH)=12.402 E(NCS )=0.000 E(NOE )=69.457 | | 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)=53.595 E(kin)=39.805 temperature=1.423 | | Etotal =74.186 grad(E)=0.174 E(BOND)=37.081 E(ANGL)=23.358 | | E(DIHE)=7.407 E(IMPR)=8.478 E(VDW )=16.479 E(ELEC)=56.847 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=3.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21058.803 E(kin)=6351.142 temperature=227.104 | | Etotal =-27409.944 grad(E)=23.764 E(BOND)=2589.569 E(ANGL)=1754.864 | | E(DIHE)=3921.118 E(IMPR)=385.292 E(VDW )=2117.072 E(ELEC)=-38257.299 | | E(HARM)=0.000 E(CDIH)=12.766 E(NCS )=0.000 E(NOE )=66.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=263.839 E(kin)=60.133 temperature=2.150 | | Etotal =224.030 grad(E)=0.305 E(BOND)=43.576 E(ANGL)=45.379 | | E(DIHE)=8.630 E(IMPR)=22.392 E(VDW )=62.784 E(ELEC)=181.497 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=8.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1173907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1175141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1176440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21450.628 E(kin)=6288.648 temperature=224.870 | | Etotal =-27739.275 grad(E)=23.374 E(BOND)=2499.051 E(ANGL)=1712.366 | | E(DIHE)=3929.857 E(IMPR)=375.360 E(VDW )=2222.173 E(ELEC)=-38568.675 | | E(HARM)=0.000 E(CDIH)=15.516 E(NCS )=0.000 E(NOE )=75.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21418.927 E(kin)=6303.501 temperature=225.401 | | Etotal =-27722.428 grad(E)=23.397 E(BOND)=2551.275 E(ANGL)=1721.683 | | E(DIHE)=3918.604 E(IMPR)=372.660 E(VDW )=2161.045 E(ELEC)=-38527.964 | | E(HARM)=0.000 E(CDIH)=13.385 E(NCS )=0.000 E(NOE )=66.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.827 E(kin)=31.197 temperature=1.116 | | Etotal =29.966 grad(E)=0.130 E(BOND)=38.386 E(ANGL)=22.594 | | E(DIHE)=7.584 E(IMPR)=13.344 E(VDW )=50.643 E(ELEC)=80.551 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=3.721 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-21178.844 E(kin)=6335.261 temperature=226.537 | | Etotal =-27514.106 grad(E)=23.641 E(BOND)=2576.804 E(ANGL)=1743.804 | | E(DIHE)=3920.280 E(IMPR)=381.081 E(VDW )=2131.730 E(ELEC)=-38347.520 | | E(HARM)=0.000 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=66.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.515 E(kin)=56.916 temperature=2.035 | | Etotal =235.495 grad(E)=0.313 E(BOND)=45.639 E(ANGL)=42.281 | | E(DIHE)=8.380 E(IMPR)=20.715 E(VDW )=62.550 E(ELEC)=201.006 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=6.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1178080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21521.137 E(kin)=6272.258 temperature=224.284 | | Etotal =-27793.395 grad(E)=23.520 E(BOND)=2539.115 E(ANGL)=1754.140 | | E(DIHE)=3917.139 E(IMPR)=367.697 E(VDW )=2349.931 E(ELEC)=-38799.950 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=66.011 | | 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)=-21456.258 E(kin)=6301.346 temperature=225.324 | | Etotal =-27757.605 grad(E)=23.372 E(BOND)=2557.126 E(ANGL)=1708.450 | | E(DIHE)=3922.384 E(IMPR)=374.691 E(VDW )=2296.002 E(ELEC)=-38700.474 | | E(HARM)=0.000 E(CDIH)=13.598 E(NCS )=0.000 E(NOE )=70.618 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.255 E(kin)=34.333 temperature=1.228 | | Etotal =51.206 grad(E)=0.178 E(BOND)=36.010 E(ANGL)=26.935 | | E(DIHE)=5.680 E(IMPR)=14.665 E(VDW )=49.085 E(ELEC)=93.178 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=7.296 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21248.198 E(kin)=6326.783 temperature=226.233 | | Etotal =-27574.980 grad(E)=23.574 E(BOND)=2571.885 E(ANGL)=1734.965 | | E(DIHE)=3920.806 E(IMPR)=379.484 E(VDW )=2172.798 E(ELEC)=-38435.759 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=67.712 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.850 E(kin)=54.221 temperature=1.939 | | Etotal =231.012 grad(E)=0.308 E(BOND)=44.260 E(ANGL)=41.911 | | E(DIHE)=7.846 E(IMPR)=19.577 E(VDW )=92.717 E(ELEC)=236.286 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=7.244 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00146 -0.00959 -0.00354 ang. mom. [amu A/ps] : -20843.45295 54961.04066 270610.63213 kin. ener. [Kcal/mol] : 0.05971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-22152.085 E(kin)=5591.266 temperature=199.933 | | Etotal =-27743.351 grad(E)=23.629 E(BOND)=2505.645 E(ANGL)=1809.379 | | E(DIHE)=3917.139 E(IMPR)=395.972 E(VDW )=2349.931 E(ELEC)=-38799.950 | | E(HARM)=0.000 E(CDIH)=12.522 E(NCS )=0.000 E(NOE )=66.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1181418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22891.424 E(kin)=5637.679 temperature=201.592 | | Etotal =-28529.103 grad(E)=22.579 E(BOND)=2368.748 E(ANGL)=1616.268 | | E(DIHE)=3915.811 E(IMPR)=370.147 E(VDW )=2326.720 E(ELEC)=-39200.639 | | E(HARM)=0.000 E(CDIH)=9.185 E(NCS )=0.000 E(NOE )=64.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22607.485 E(kin)=5684.349 temperature=203.261 | | Etotal =-28291.833 grad(E)=22.832 E(BOND)=2447.795 E(ANGL)=1630.426 | | E(DIHE)=3913.781 E(IMPR)=369.082 E(VDW )=2262.659 E(ELEC)=-38991.969 | | E(HARM)=0.000 E(CDIH)=14.894 E(NCS )=0.000 E(NOE )=61.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=227.305 E(kin)=52.778 temperature=1.887 | | Etotal =192.877 grad(E)=0.275 E(BOND)=49.476 E(ANGL)=46.004 | | E(DIHE)=7.283 E(IMPR)=17.900 E(VDW )=53.198 E(ELEC)=116.051 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=4.254 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1181959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1183786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23116.108 E(kin)=5594.745 temperature=200.057 | | Etotal =-28710.853 grad(E)=22.398 E(BOND)=2359.218 E(ANGL)=1577.280 | | E(DIHE)=3916.248 E(IMPR)=363.672 E(VDW )=2410.372 E(ELEC)=-39413.034 | | E(HARM)=0.000 E(CDIH)=11.525 E(NCS )=0.000 E(NOE )=63.866 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22999.300 E(kin)=5619.804 temperature=200.953 | | Etotal =-28619.104 grad(E)=22.428 E(BOND)=2405.978 E(ANGL)=1595.795 | | E(DIHE)=3913.458 E(IMPR)=363.502 E(VDW )=2320.964 E(ELEC)=-39294.843 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=64.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.113 E(kin)=27.708 temperature=0.991 | | Etotal =77.740 grad(E)=0.148 E(BOND)=43.497 E(ANGL)=24.854 | | E(DIHE)=4.153 E(IMPR)=13.850 E(VDW )=34.639 E(ELEC)=52.862 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=3.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22803.392 E(kin)=5652.076 temperature=202.107 | | Etotal =-28455.469 grad(E)=22.630 E(BOND)=2426.887 E(ANGL)=1613.111 | | E(DIHE)=3913.620 E(IMPR)=366.292 E(VDW )=2291.812 E(ELEC)=-39143.406 | | E(HARM)=0.000 E(CDIH)=13.349 E(NCS )=0.000 E(NOE )=62.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=258.208 E(kin)=53.086 temperature=1.898 | | Etotal =219.998 grad(E)=0.299 E(BOND)=51.060 E(ANGL)=40.828 | | E(DIHE)=5.930 E(IMPR)=16.245 E(VDW )=53.524 E(ELEC)=176.250 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=4.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1184264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1184774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1186052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23157.909 E(kin)=5628.242 temperature=201.255 | | Etotal =-28786.151 grad(E)=22.205 E(BOND)=2425.869 E(ANGL)=1581.733 | | E(DIHE)=3914.091 E(IMPR)=325.103 E(VDW )=2317.518 E(ELEC)=-39433.932 | | E(HARM)=0.000 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=70.695 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23145.138 E(kin)=5598.763 temperature=200.201 | | Etotal =-28743.901 grad(E)=22.274 E(BOND)=2395.361 E(ANGL)=1573.870 | | E(DIHE)=3914.643 E(IMPR)=345.704 E(VDW )=2379.617 E(ELEC)=-39428.007 | | E(HARM)=0.000 E(CDIH)=12.845 E(NCS )=0.000 E(NOE )=62.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.343 E(kin)=23.612 temperature=0.844 | | Etotal =25.041 grad(E)=0.158 E(BOND)=45.971 E(ANGL)=19.671 | | E(DIHE)=2.829 E(IMPR)=10.892 E(VDW )=24.343 E(ELEC)=46.673 | | E(HARM)=0.000 E(CDIH)=3.045 E(NCS )=0.000 E(NOE )=3.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22917.308 E(kin)=5634.305 temperature=201.472 | | Etotal =-28551.613 grad(E)=22.511 E(BOND)=2416.378 E(ANGL)=1600.030 | | E(DIHE)=3913.961 E(IMPR)=359.429 E(VDW )=2321.080 E(ELEC)=-39238.273 | | E(HARM)=0.000 E(CDIH)=13.181 E(NCS )=0.000 E(NOE )=62.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.399 E(kin)=51.925 temperature=1.857 | | Etotal =225.748 grad(E)=0.310 E(BOND)=51.608 E(ANGL)=39.780 | | E(DIHE)=5.133 E(IMPR)=17.597 E(VDW )=61.812 E(ELEC)=198.583 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=4.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1187144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1189467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23242.263 E(kin)=5640.867 temperature=201.706 | | Etotal =-28883.129 grad(E)=22.050 E(BOND)=2402.718 E(ANGL)=1536.042 | | E(DIHE)=3906.540 E(IMPR)=346.399 E(VDW )=2420.496 E(ELEC)=-39560.384 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23189.011 E(kin)=5603.406 temperature=200.367 | | Etotal =-28792.416 grad(E)=22.234 E(BOND)=2392.428 E(ANGL)=1580.482 | | E(DIHE)=3905.258 E(IMPR)=346.559 E(VDW )=2377.428 E(ELEC)=-39466.508 | | E(HARM)=0.000 E(CDIH)=11.272 E(NCS )=0.000 E(NOE )=60.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.477 E(kin)=23.770 temperature=0.850 | | Etotal =37.344 grad(E)=0.151 E(BOND)=40.308 E(ANGL)=30.225 | | E(DIHE)=6.693 E(IMPR)=15.191 E(VDW )=28.487 E(ELEC)=54.109 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=5.701 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-22985.233 E(kin)=5626.580 temperature=201.195 | | Etotal =-28611.814 grad(E)=22.442 E(BOND)=2410.391 E(ANGL)=1595.143 | | E(DIHE)=3911.785 E(IMPR)=356.212 E(VDW )=2335.167 E(ELEC)=-39295.332 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=62.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.448 E(kin)=48.399 temperature=1.731 | | Etotal =222.358 grad(E)=0.304 E(BOND)=50.112 E(ANGL)=38.560 | | E(DIHE)=6.720 E(IMPR)=17.916 E(VDW )=60.529 E(ELEC)=200.188 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00662 -0.00719 0.01453 ang. mom. [amu A/ps] : 68799.50447-191172.43360 193040.98445 kin. ener. [Kcal/mol] : 0.17194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-23944.947 E(kin)=4906.046 temperature=175.431 | | Etotal =-28850.993 grad(E)=22.104 E(BOND)=2373.253 E(ANGL)=1586.098 | | E(DIHE)=3906.540 E(IMPR)=357.944 E(VDW )=2420.496 E(ELEC)=-39560.384 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=54.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1189927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24630.550 E(kin)=4943.644 temperature=176.775 | | Etotal =-29574.194 grad(E)=20.899 E(BOND)=2285.040 E(ANGL)=1414.964 | | E(DIHE)=3897.551 E(IMPR)=326.994 E(VDW )=2440.768 E(ELEC)=-40014.430 | | E(HARM)=0.000 E(CDIH)=9.162 E(NCS )=0.000 E(NOE )=65.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24377.292 E(kin)=4978.206 temperature=178.011 | | Etotal =-29355.498 grad(E)=21.289 E(BOND)=2285.335 E(ANGL)=1458.758 | | E(DIHE)=3901.194 E(IMPR)=318.041 E(VDW )=2383.101 E(ELEC)=-39776.230 | | E(HARM)=0.000 E(CDIH)=12.514 E(NCS )=0.000 E(NOE )=61.788 | | 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)=218.951 E(kin)=51.184 temperature=1.830 | | Etotal =185.059 grad(E)=0.278 E(BOND)=33.104 E(ANGL)=41.505 | | E(DIHE)=4.683 E(IMPR)=10.847 E(VDW )=30.242 E(ELEC)=118.341 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24778.818 E(kin)=4903.386 temperature=175.335 | | Etotal =-29682.204 grad(E)=20.849 E(BOND)=2257.723 E(ANGL)=1374.070 | | E(DIHE)=3919.392 E(IMPR)=306.071 E(VDW )=2504.344 E(ELEC)=-40120.904 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=64.820 | | 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)=-24719.135 E(kin)=4911.091 temperature=175.611 | | Etotal =-29630.226 grad(E)=20.934 E(BOND)=2255.251 E(ANGL)=1396.118 | | E(DIHE)=3917.216 E(IMPR)=310.402 E(VDW )=2436.407 E(ELEC)=-40014.827 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=59.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.432 E(kin)=21.119 temperature=0.755 | | Etotal =41.656 grad(E)=0.133 E(BOND)=34.859 E(ANGL)=21.247 | | E(DIHE)=4.390 E(IMPR)=10.992 E(VDW )=27.788 E(ELEC)=45.400 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=6.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24548.213 E(kin)=4944.649 temperature=176.811 | | Etotal =-29492.862 grad(E)=21.112 E(BOND)=2270.293 E(ANGL)=1427.438 | | E(DIHE)=3909.205 E(IMPR)=314.221 E(VDW )=2409.754 E(ELEC)=-39895.529 | | E(HARM)=0.000 E(CDIH)=11.177 E(NCS )=0.000 E(NOE )=60.578 | | 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 100 steps ----------------------- | E(kin)+E(total)=232.470 E(kin)=51.565 temperature=1.844 | | Etotal =191.989 grad(E)=0.282 E(BOND)=37.173 E(ANGL)=45.475 | | E(DIHE)=9.207 E(IMPR)=11.568 E(VDW )=39.417 E(ELEC)=149.214 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=6.923 | | 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 1193251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1196041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24813.195 E(kin)=4905.107 temperature=175.397 | | Etotal =-29718.302 grad(E)=20.823 E(BOND)=2271.667 E(ANGL)=1387.868 | | E(DIHE)=3887.565 E(IMPR)=311.116 E(VDW )=2581.349 E(ELEC)=-40233.584 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=68.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24786.352 E(kin)=4898.443 temperature=175.159 | | Etotal =-29684.796 grad(E)=20.862 E(BOND)=2256.726 E(ANGL)=1396.236 | | E(DIHE)=3899.652 E(IMPR)=319.053 E(VDW )=2540.135 E(ELEC)=-40168.880 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=62.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.693 E(kin)=21.082 temperature=0.754 | | Etotal =29.463 grad(E)=0.106 E(BOND)=25.322 E(ANGL)=18.073 | | E(DIHE)=10.139 E(IMPR)=13.314 E(VDW )=21.843 E(ELEC)=49.137 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=4.781 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24627.593 E(kin)=4929.247 temperature=176.260 | | Etotal =-29556.840 grad(E)=21.028 E(BOND)=2265.771 E(ANGL)=1417.037 | | E(DIHE)=3906.021 E(IMPR)=315.832 E(VDW )=2453.214 E(ELEC)=-39986.646 | | E(HARM)=0.000 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=61.369 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=220.816 E(kin)=48.941 temperature=1.750 | | Etotal =181.794 grad(E)=0.265 E(BOND)=34.291 E(ANGL)=41.278 | | E(DIHE)=10.539 E(IMPR)=12.389 E(VDW )=70.516 E(ELEC)=179.591 | | E(HARM)=0.000 E(CDIH)=2.696 E(NCS )=0.000 E(NOE )=6.389 | | 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 1197383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1199047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24885.652 E(kin)=4880.172 temperature=174.505 | | Etotal =-29765.824 grad(E)=20.684 E(BOND)=2286.220 E(ANGL)=1365.067 | | E(DIHE)=3898.941 E(IMPR)=326.373 E(VDW )=2707.312 E(ELEC)=-40415.963 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=54.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24848.567 E(kin)=4901.830 temperature=175.280 | | Etotal =-29750.397 grad(E)=20.816 E(BOND)=2260.378 E(ANGL)=1400.715 | | E(DIHE)=3888.061 E(IMPR)=308.294 E(VDW )=2692.262 E(ELEC)=-40373.816 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=61.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.548 E(kin)=18.015 temperature=0.644 | | Etotal =26.110 grad(E)=0.109 E(BOND)=23.159 E(ANGL)=18.240 | | E(DIHE)=5.168 E(IMPR)=10.358 E(VDW )=41.125 E(ELEC)=52.530 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24682.837 E(kin)=4922.393 temperature=176.015 | | Etotal =-29605.229 grad(E)=20.975 E(BOND)=2264.423 E(ANGL)=1412.957 | | E(DIHE)=3901.531 E(IMPR)=313.947 E(VDW )=2512.976 E(ELEC)=-40083.438 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=61.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=214.081 E(kin)=44.928 temperature=1.607 | | Etotal =178.834 grad(E)=0.253 E(BOND)=31.960 E(ANGL)=37.564 | | E(DIHE)=12.266 E(IMPR)=12.353 E(VDW )=121.929 E(ELEC)=230.186 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=6.421 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.01060 0.00567 0.01943 ang. mom. [amu A/ps] :-109346.21035 337295.38122-156319.24712 kin. ener. [Kcal/mol] : 0.29260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-25525.939 E(kin)=4195.343 temperature=150.017 | | Etotal =-29721.283 grad(E)=20.813 E(BOND)=2271.466 E(ANGL)=1411.148 | | E(DIHE)=3898.941 E(IMPR)=339.587 E(VDW )=2707.312 E(ELEC)=-40415.963 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=54.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1200717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1201237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26198.671 E(kin)=4204.534 temperature=150.346 | | Etotal =-30403.205 grad(E)=19.703 E(BOND)=2170.689 E(ANGL)=1268.257 | | E(DIHE)=3903.577 E(IMPR)=291.168 E(VDW )=2707.546 E(ELEC)=-40814.896 | | E(HARM)=0.000 E(CDIH)=7.382 E(NCS )=0.000 E(NOE )=63.072 | | 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)=-25952.252 E(kin)=4277.048 temperature=152.939 | | Etotal =-30229.300 grad(E)=19.833 E(BOND)=2151.849 E(ANGL)=1314.557 | | E(DIHE)=3900.959 E(IMPR)=293.421 E(VDW )=2631.184 E(ELEC)=-40590.569 | | E(HARM)=0.000 E(CDIH)=9.498 E(NCS )=0.000 E(NOE )=59.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.157 E(kin)=50.702 temperature=1.813 | | Etotal =179.604 grad(E)=0.292 E(BOND)=50.334 E(ANGL)=41.328 | | E(DIHE)=4.424 E(IMPR)=13.611 E(VDW )=40.476 E(ELEC)=113.369 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=4.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1202511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1203220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26408.376 E(kin)=4248.447 temperature=151.916 | | Etotal =-30656.823 grad(E)=19.097 E(BOND)=2144.462 E(ANGL)=1252.375 | | E(DIHE)=3903.379 E(IMPR)=275.583 E(VDW )=2739.653 E(ELEC)=-41048.149 | | E(HARM)=0.000 E(CDIH)=10.037 E(NCS )=0.000 E(NOE )=65.839 | | 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)=-26303.754 E(kin)=4220.534 temperature=150.918 | | Etotal =-30524.288 grad(E)=19.426 E(BOND)=2126.612 E(ANGL)=1264.698 | | E(DIHE)=3901.025 E(IMPR)=290.671 E(VDW )=2722.945 E(ELEC)=-40904.381 | | E(HARM)=0.000 E(CDIH)=10.045 E(NCS )=0.000 E(NOE )=64.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.353 E(kin)=27.694 temperature=0.990 | | Etotal =66.031 grad(E)=0.185 E(BOND)=42.950 E(ANGL)=16.953 | | E(DIHE)=4.278 E(IMPR)=11.649 E(VDW )=16.007 E(ELEC)=70.394 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=1.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26128.003 E(kin)=4248.791 temperature=151.928 | | Etotal =-30376.794 grad(E)=19.630 E(BOND)=2139.230 E(ANGL)=1289.627 | | E(DIHE)=3900.992 E(IMPR)=292.046 E(VDW )=2677.064 E(ELEC)=-40747.475 | | E(HARM)=0.000 E(CDIH)=9.771 E(NCS )=0.000 E(NOE )=61.949 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.757 E(kin)=49.672 temperature=1.776 | | Etotal =200.158 grad(E)=0.318 E(BOND)=48.459 E(ANGL)=40.239 | | E(DIHE)=4.352 E(IMPR)=12.742 E(VDW )=55.247 E(ELEC)=183.094 | | E(HARM)=0.000 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=4.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1204854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1205879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26439.663 E(kin)=4192.581 temperature=149.918 | | Etotal =-30632.244 grad(E)=19.462 E(BOND)=2178.074 E(ANGL)=1253.694 | | E(DIHE)=3900.325 E(IMPR)=308.753 E(VDW )=2802.702 E(ELEC)=-41146.564 | | E(HARM)=0.000 E(CDIH)=9.413 E(NCS )=0.000 E(NOE )=61.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26466.738 E(kin)=4198.159 temperature=150.118 | | Etotal =-30664.897 grad(E)=19.272 E(BOND)=2107.680 E(ANGL)=1250.957 | | E(DIHE)=3906.133 E(IMPR)=284.006 E(VDW )=2715.075 E(ELEC)=-40996.264 | | E(HARM)=0.000 E(CDIH)=10.091 E(NCS )=0.000 E(NOE )=57.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.951 E(kin)=28.402 temperature=1.016 | | Etotal =32.474 grad(E)=0.163 E(BOND)=45.013 E(ANGL)=24.007 | | E(DIHE)=5.414 E(IMPR)=8.933 E(VDW )=38.069 E(ELEC)=49.997 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-26240.915 E(kin)=4231.914 temperature=151.325 | | Etotal =-30472.829 grad(E)=19.510 E(BOND)=2128.714 E(ANGL)=1276.737 | | E(DIHE)=3902.706 E(IMPR)=289.366 E(VDW )=2689.735 E(ELEC)=-40830.404 | | E(HARM)=0.000 E(CDIH)=9.878 E(NCS )=0.000 E(NOE )=60.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=250.519 E(kin)=49.834 temperature=1.782 | | Etotal =213.320 grad(E)=0.323 E(BOND)=49.620 E(ANGL)=40.049 | | E(DIHE)=5.317 E(IMPR)=12.215 E(VDW )=53.282 E(ELEC)=192.190 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=4.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1206891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26510.995 E(kin)=4183.551 temperature=149.596 | | Etotal =-30694.546 grad(E)=19.336 E(BOND)=2146.213 E(ANGL)=1268.930 | | E(DIHE)=3888.986 E(IMPR)=289.077 E(VDW )=2856.574 E(ELEC)=-41207.477 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=55.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26518.211 E(kin)=4203.656 temperature=150.314 | | Etotal =-30721.867 grad(E)=19.224 E(BOND)=2110.900 E(ANGL)=1240.425 | | E(DIHE)=3896.503 E(IMPR)=287.178 E(VDW )=2846.422 E(ELEC)=-41172.999 | | E(HARM)=0.000 E(CDIH)=11.073 E(NCS )=0.000 E(NOE )=58.631 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.447 E(kin)=32.426 temperature=1.159 | | Etotal =37.157 grad(E)=0.181 E(BOND)=37.162 E(ANGL)=17.977 | | E(DIHE)=5.577 E(IMPR)=6.913 E(VDW )=17.377 E(ELEC)=36.166 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=6.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26310.239 E(kin)=4224.849 temperature=151.072 | | Etotal =-30535.088 grad(E)=19.439 E(BOND)=2124.260 E(ANGL)=1267.659 | | E(DIHE)=3901.155 E(IMPR)=288.819 E(VDW )=2728.906 E(ELEC)=-40916.053 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=59.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.599 E(kin)=47.698 temperature=1.706 | | Etotal =214.716 grad(E)=0.319 E(BOND)=47.448 E(ANGL)=39.127 | | E(DIHE)=6.016 E(IMPR)=11.169 E(VDW )=82.511 E(ELEC)=223.689 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=5.222 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.01309 0.00152 -0.03135 ang. mom. [amu A/ps] :-177548.50039 497942.51076-227520.39052 kin. ener. [Kcal/mol] : 0.64828 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-27131.553 E(kin)=3510.108 temperature=125.515 | | Etotal =-30641.661 grad(E)=19.511 E(BOND)=2146.213 E(ANGL)=1313.898 | | E(DIHE)=3888.986 E(IMPR)=296.994 E(VDW )=2856.574 E(ELEC)=-41207.477 | | E(HARM)=0.000 E(CDIH)=7.600 E(NCS )=0.000 E(NOE )=55.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1208828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27866.486 E(kin)=3528.802 temperature=126.183 | | Etotal =-31395.288 grad(E)=17.924 E(BOND)=2005.586 E(ANGL)=1119.308 | | E(DIHE)=3902.154 E(IMPR)=282.752 E(VDW )=2806.094 E(ELEC)=-41581.297 | | E(HARM)=0.000 E(CDIH)=9.403 E(NCS )=0.000 E(NOE )=60.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27609.004 E(kin)=3585.164 temperature=128.198 | | Etotal =-31194.168 grad(E)=18.183 E(BOND)=1983.003 E(ANGL)=1152.593 | | E(DIHE)=3900.004 E(IMPR)=268.037 E(VDW )=2781.130 E(ELEC)=-41347.467 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=58.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.610 E(kin)=57.703 temperature=2.063 | | Etotal =177.392 grad(E)=0.357 E(BOND)=51.302 E(ANGL)=34.356 | | E(DIHE)=6.336 E(IMPR)=8.408 E(VDW )=33.207 E(ELEC)=122.692 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=2.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1209029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1209455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-27994.812 E(kin)=3492.336 temperature=124.879 | | Etotal =-31487.148 grad(E)=17.540 E(BOND)=2001.555 E(ANGL)=1095.693 | | E(DIHE)=3902.630 E(IMPR)=257.299 E(VDW )=2942.219 E(ELEC)=-41753.019 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=54.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27933.072 E(kin)=3509.692 temperature=125.500 | | Etotal =-31442.765 grad(E)=17.787 E(BOND)=1949.943 E(ANGL)=1117.825 | | E(DIHE)=3902.438 E(IMPR)=265.200 E(VDW )=2871.647 E(ELEC)=-41616.341 | | E(HARM)=0.000 E(CDIH)=9.408 E(NCS )=0.000 E(NOE )=57.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.247 E(kin)=25.562 temperature=0.914 | | Etotal =45.192 grad(E)=0.206 E(BOND)=45.030 E(ANGL)=23.396 | | E(DIHE)=4.392 E(IMPR)=8.080 E(VDW )=45.990 E(ELEC)=84.930 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=5.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27771.038 E(kin)=3547.428 temperature=126.849 | | Etotal =-31318.466 grad(E)=17.985 E(BOND)=1966.473 E(ANGL)=1135.209 | | E(DIHE)=3901.221 E(IMPR)=266.619 E(VDW )=2826.388 E(ELEC)=-41481.904 | | E(HARM)=0.000 E(CDIH)=9.684 E(NCS )=0.000 E(NOE )=57.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=226.541 E(kin)=58.443 temperature=2.090 | | Etotal =179.458 grad(E)=0.353 E(BOND)=51.020 E(ANGL)=34.148 | | E(DIHE)=5.585 E(IMPR)=8.367 E(VDW )=60.475 E(ELEC)=170.899 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1210071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28001.430 E(kin)=3515.874 temperature=125.721 | | Etotal =-31517.304 grad(E)=17.534 E(BOND)=1955.373 E(ANGL)=1070.289 | | E(DIHE)=3898.174 E(IMPR)=265.138 E(VDW )=2815.975 E(ELEC)=-41589.031 | | E(HARM)=0.000 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=58.629 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28008.805 E(kin)=3497.377 temperature=125.059 | | Etotal =-31506.182 grad(E)=17.693 E(BOND)=1939.183 E(ANGL)=1110.922 | | E(DIHE)=3900.357 E(IMPR)=260.811 E(VDW )=2858.502 E(ELEC)=-41642.731 | | E(HARM)=0.000 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=57.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.891 E(kin)=23.243 temperature=0.831 | | Etotal =28.429 grad(E)=0.163 E(BOND)=38.530 E(ANGL)=24.299 | | E(DIHE)=3.670 E(IMPR)=6.384 E(VDW )=47.274 E(ELEC)=53.807 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=1.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27850.294 E(kin)=3530.745 temperature=126.253 | | Etotal =-31381.038 grad(E)=17.888 E(BOND)=1957.376 E(ANGL)=1127.113 | | E(DIHE)=3900.933 E(IMPR)=264.683 E(VDW )=2837.093 E(ELEC)=-41535.513 | | E(HARM)=0.000 E(CDIH)=9.501 E(NCS )=0.000 E(NOE )=57.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=216.554 E(kin)=54.898 temperature=1.963 | | Etotal =171.959 grad(E)=0.333 E(BOND)=48.946 E(ANGL)=33.246 | | E(DIHE)=5.045 E(IMPR)=8.231 E(VDW )=58.415 E(ELEC)=161.814 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=3.298 | | 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 1210860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1211833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-28030.020 E(kin)=3498.573 temperature=125.102 | | Etotal =-31528.593 grad(E)=17.620 E(BOND)=1960.742 E(ANGL)=1103.040 | | E(DIHE)=3897.621 E(IMPR)=258.563 E(VDW )=2896.696 E(ELEC)=-41710.514 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=54.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28003.491 E(kin)=3498.918 temperature=125.114 | | Etotal =-31502.409 grad(E)=17.703 E(BOND)=1937.657 E(ANGL)=1109.353 | | E(DIHE)=3899.303 E(IMPR)=262.114 E(VDW )=2840.973 E(ELEC)=-41620.308 | | E(HARM)=0.000 E(CDIH)=8.655 E(NCS )=0.000 E(NOE )=59.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.846 E(kin)=15.421 temperature=0.551 | | Etotal =23.735 grad(E)=0.097 E(BOND)=42.850 E(ANGL)=14.633 | | E(DIHE)=5.788 E(IMPR)=5.840 E(VDW )=19.592 E(ELEC)=55.701 | | E(HARM)=0.000 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=5.756 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-27888.593 E(kin)=3522.788 temperature=125.968 | | Etotal =-31411.381 grad(E)=17.842 E(BOND)=1952.447 E(ANGL)=1122.673 | | E(DIHE)=3900.526 E(IMPR)=264.041 E(VDW )=2838.063 E(ELEC)=-41556.712 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=58.292 | | 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 200 steps ----------------------- | E(kin)+E(total)=199.106 E(kin)=50.097 temperature=1.791 | | Etotal =158.368 grad(E)=0.303 E(BOND)=48.257 E(ANGL)=30.686 | | E(DIHE)=5.288 E(IMPR)=7.783 E(VDW )=51.556 E(ELEC)=147.518 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.152 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.00599 -0.00304 -0.00222 ang. mom. [amu A/ps] : 63412.60378 172594.49980 -88979.65284 kin. ener. [Kcal/mol] : 0.02809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-28693.563 E(kin)=2799.944 temperature=100.120 | | Etotal =-31493.507 grad(E)=17.727 E(BOND)=1960.742 E(ANGL)=1138.126 | | E(DIHE)=3897.621 E(IMPR)=258.563 E(VDW )=2896.696 E(ELEC)=-41710.514 | | E(HARM)=0.000 E(CDIH)=11.040 E(NCS )=0.000 E(NOE )=54.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29418.937 E(kin)=2823.200 temperature=100.952 | | Etotal =-32242.138 grad(E)=15.860 E(BOND)=1813.478 E(ANGL)=942.719 | | E(DIHE)=3900.689 E(IMPR)=233.228 E(VDW )=2830.589 E(ELEC)=-42022.651 | | E(HARM)=0.000 E(CDIH)=6.672 E(NCS )=0.000 E(NOE )=53.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29158.432 E(kin)=2884.571 temperature=103.147 | | Etotal =-32043.003 grad(E)=16.354 E(BOND)=1813.069 E(ANGL)=995.574 | | E(DIHE)=3900.329 E(IMPR)=240.716 E(VDW )=2830.796 E(ELEC)=-41888.512 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=57.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=222.050 E(kin)=55.425 temperature=1.982 | | Etotal =181.044 grad(E)=0.389 E(BOND)=50.330 E(ANGL)=44.637 | | E(DIHE)=4.103 E(IMPR)=8.131 E(VDW )=18.370 E(ELEC)=107.518 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=1.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1212944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1213580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29547.497 E(kin)=2801.629 temperature=100.181 | | Etotal =-32349.127 grad(E)=15.728 E(BOND)=1830.958 E(ANGL)=924.377 | | E(DIHE)=3898.435 E(IMPR)=232.341 E(VDW )=2990.989 E(ELEC)=-42289.138 | | E(HARM)=0.000 E(CDIH)=9.436 E(NCS )=0.000 E(NOE )=53.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29486.198 E(kin)=2811.573 temperature=100.536 | | Etotal =-32297.772 grad(E)=15.915 E(BOND)=1776.807 E(ANGL)=954.226 | | E(DIHE)=3899.576 E(IMPR)=233.834 E(VDW )=2932.137 E(ELEC)=-42155.927 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=52.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.230 E(kin)=24.032 temperature=0.859 | | Etotal =45.012 grad(E)=0.181 E(BOND)=34.746 E(ANGL)=17.352 | | E(DIHE)=2.484 E(IMPR)=4.099 E(VDW )=50.484 E(ELEC)=91.734 | | E(HARM)=0.000 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=1.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-29322.315 E(kin)=2848.072 temperature=101.841 | | Etotal =-32170.388 grad(E)=16.134 E(BOND)=1794.938 E(ANGL)=974.900 | | E(DIHE)=3899.953 E(IMPR)=237.275 E(VDW )=2881.467 E(ELEC)=-42022.219 | | E(HARM)=0.000 E(CDIH)=8.189 E(NCS )=0.000 E(NOE )=55.110 | | E(COUP)=0.000 E(CARB)=0.000 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)=228.736 E(kin)=56.186 temperature=2.009 | | Etotal =183.380 grad(E)=0.375 E(BOND)=46.892 E(ANGL)=39.676 | | E(DIHE)=3.412 E(IMPR)=7.301 E(VDW )=63.329 E(ELEC)=166.929 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=2.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1215566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29581.901 E(kin)=2816.818 temperature=100.724 | | Etotal =-32398.719 grad(E)=15.684 E(BOND)=1815.547 E(ANGL)=939.091 | | E(DIHE)=3897.379 E(IMPR)=231.089 E(VDW )=3043.495 E(ELEC)=-42400.622 | | E(HARM)=0.000 E(CDIH)=12.390 E(NCS )=0.000 E(NOE )=62.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29566.245 E(kin)=2801.368 temperature=100.171 | | Etotal =-32367.613 grad(E)=15.798 E(BOND)=1772.857 E(ANGL)=949.911 | | E(DIHE)=3899.792 E(IMPR)=229.013 E(VDW )=3007.043 E(ELEC)=-42292.678 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=57.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.724 E(kin)=17.836 temperature=0.638 | | Etotal =19.076 grad(E)=0.134 E(BOND)=36.910 E(ANGL)=14.529 | | E(DIHE)=4.382 E(IMPR)=5.379 E(VDW )=17.133 E(ELEC)=42.837 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=2.483 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29403.625 E(kin)=2832.504 temperature=101.285 | | Etotal =-32236.129 grad(E)=16.022 E(BOND)=1787.578 E(ANGL)=966.570 | | E(DIHE)=3899.899 E(IMPR)=234.521 E(VDW )=2923.325 E(ELEC)=-42112.372 | | E(HARM)=0.000 E(CDIH)=8.336 E(NCS )=0.000 E(NOE )=56.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.395 E(kin)=51.917 temperature=1.856 | | Etotal =176.590 grad(E)=0.353 E(BOND)=45.038 E(ANGL)=35.477 | | E(DIHE)=3.764 E(IMPR)=7.769 E(VDW )=79.220 E(ELEC)=188.265 | | E(HARM)=0.000 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1216926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1218131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29560.215 E(kin)=2813.987 temperature=100.623 | | Etotal =-32374.201 grad(E)=15.770 E(BOND)=1811.207 E(ANGL)=965.078 | | E(DIHE)=3890.840 E(IMPR)=217.250 E(VDW )=3135.305 E(ELEC)=-42457.070 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=52.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29586.978 E(kin)=2793.960 temperature=99.907 | | Etotal =-32380.938 grad(E)=15.774 E(BOND)=1781.932 E(ANGL)=956.696 | | E(DIHE)=3896.757 E(IMPR)=222.634 E(VDW )=3064.964 E(ELEC)=-42363.640 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=52.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.741 E(kin)=13.595 temperature=0.486 | | Etotal =18.725 grad(E)=0.107 E(BOND)=36.063 E(ANGL)=13.128 | | E(DIHE)=3.558 E(IMPR)=6.435 E(VDW )=29.527 E(ELEC)=38.252 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=4.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-29449.463 E(kin)=2822.868 temperature=100.940 | | Etotal =-32272.332 grad(E)=15.960 E(BOND)=1786.166 E(ANGL)=964.102 | | E(DIHE)=3899.113 E(IMPR)=231.549 E(VDW )=2958.735 E(ELEC)=-42175.189 | | E(HARM)=0.000 E(CDIH)=8.167 E(NCS )=0.000 E(NOE )=55.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.992 E(kin)=48.438 temperature=1.732 | | Etotal =165.552 grad(E)=0.328 E(BOND)=43.039 E(ANGL)=31.707 | | E(DIHE)=3.955 E(IMPR)=9.061 E(VDW )=93.201 E(ELEC)=196.943 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00938 -0.00376 0.00036 ang. mom. [amu A/ps] : -37801.27907 163268.76553 227507.67405 kin. ener. [Kcal/mol] : 0.05738 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-30256.300 E(kin)=2117.901 temperature=75.732 | | Etotal =-32374.201 grad(E)=15.770 E(BOND)=1811.207 E(ANGL)=965.078 | | E(DIHE)=3890.840 E(IMPR)=217.250 E(VDW )=3135.305 E(ELEC)=-42457.070 | | E(HARM)=0.000 E(CDIH)=10.752 E(NCS )=0.000 E(NOE )=52.437 | | 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 1218382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30985.308 E(kin)=2132.935 temperature=76.270 | | Etotal =-33118.244 grad(E)=13.762 E(BOND)=1646.526 E(ANGL)=809.230 | | E(DIHE)=3888.911 E(IMPR)=193.769 E(VDW )=3047.638 E(ELEC)=-42766.526 | | E(HARM)=0.000 E(CDIH)=9.103 E(NCS )=0.000 E(NOE )=53.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30731.105 E(kin)=2185.924 temperature=78.164 | | Etotal =-32917.029 grad(E)=14.217 E(BOND)=1643.924 E(ANGL)=839.232 | | E(DIHE)=3891.347 E(IMPR)=200.145 E(VDW )=3032.718 E(ELEC)=-42580.916 | | E(HARM)=0.000 E(CDIH)=7.041 E(NCS )=0.000 E(NOE )=49.479 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.585 E(kin)=54.582 temperature=1.952 | | Etotal =180.998 grad(E)=0.427 E(BOND)=47.084 E(ANGL)=29.513 | | E(DIHE)=5.356 E(IMPR)=5.826 E(VDW )=34.006 E(ELEC)=107.490 | | E(HARM)=0.000 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=1.650 | | 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 1218555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1219098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-31131.327 E(kin)=2093.922 temperature=74.875 | | Etotal =-33225.249 grad(E)=13.544 E(BOND)=1648.726 E(ANGL)=801.750 | | E(DIHE)=3885.012 E(IMPR)=198.274 E(VDW )=3155.187 E(ELEC)=-42976.548 | | E(HARM)=0.000 E(CDIH)=10.434 E(NCS )=0.000 E(NOE )=51.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31068.881 E(kin)=2114.131 temperature=75.597 | | Etotal =-33183.012 grad(E)=13.694 E(BOND)=1611.947 E(ANGL)=804.200 | | E(DIHE)=3887.418 E(IMPR)=198.869 E(VDW )=3108.013 E(ELEC)=-42854.728 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=52.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.112 E(kin)=19.114 temperature=0.683 | | Etotal =41.811 grad(E)=0.170 E(BOND)=39.018 E(ANGL)=11.870 | | E(DIHE)=2.614 E(IMPR)=4.861 E(VDW )=28.153 E(ELEC)=73.298 | | E(HARM)=0.000 E(CDIH)=1.232 E(NCS )=0.000 E(NOE )=1.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30899.993 E(kin)=2150.028 temperature=76.881 | | Etotal =-33050.021 grad(E)=13.956 E(BOND)=1627.935 E(ANGL)=821.716 | | E(DIHE)=3889.382 E(IMPR)=199.507 E(VDW )=3070.366 E(ELEC)=-42717.822 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=51.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.729 E(kin)=54.413 temperature=1.946 | | Etotal =186.925 grad(E)=0.417 E(BOND)=46.101 E(ANGL)=28.509 | | E(DIHE)=4.650 E(IMPR)=5.403 E(VDW )=48.906 E(ELEC)=164.944 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=2.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1219904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1221040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-31112.355 E(kin)=2100.848 temperature=75.122 | | Etotal =-33213.202 grad(E)=13.627 E(BOND)=1636.217 E(ANGL)=777.640 | | E(DIHE)=3891.468 E(IMPR)=197.756 E(VDW )=3137.549 E(ELEC)=-42917.960 | | E(HARM)=0.000 E(CDIH)=9.036 E(NCS )=0.000 E(NOE )=55.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31130.842 E(kin)=2095.614 temperature=74.935 | | Etotal =-33226.456 grad(E)=13.588 E(BOND)=1610.197 E(ANGL)=796.597 | | E(DIHE)=3889.721 E(IMPR)=193.100 E(VDW )=3152.689 E(ELEC)=-42931.359 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=54.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.980 E(kin)=13.097 temperature=0.468 | | Etotal =15.695 grad(E)=0.081 E(BOND)=33.670 E(ANGL)=11.840 | | E(DIHE)=2.945 E(IMPR)=4.387 E(VDW )=14.181 E(ELEC)=40.833 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=2.441 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-30976.943 E(kin)=2131.890 temperature=76.232 | | Etotal =-33108.833 grad(E)=13.833 E(BOND)=1622.023 E(ANGL)=813.343 | | E(DIHE)=3889.495 E(IMPR)=197.372 E(VDW )=3097.807 E(ELEC)=-42789.001 | | E(HARM)=0.000 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=52.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.734 E(kin)=51.856 temperature=1.854 | | Etotal =174.051 grad(E)=0.385 E(BOND)=43.182 E(ANGL)=26.996 | | E(DIHE)=4.163 E(IMPR)=5.916 E(VDW )=56.282 E(ELEC)=169.783 | | E(HARM)=0.000 E(CDIH)=1.335 E(NCS )=0.000 E(NOE )=2.854 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1222731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-31142.978 E(kin)=2094.681 temperature=74.902 | | Etotal =-33237.659 grad(E)=13.656 E(BOND)=1660.937 E(ANGL)=807.945 | | E(DIHE)=3881.078 E(IMPR)=195.658 E(VDW )=3162.441 E(ELEC)=-43002.255 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=48.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-31123.350 E(kin)=2101.137 temperature=75.133 | | Etotal =-33224.487 grad(E)=13.598 E(BOND)=1611.204 E(ANGL)=799.720 | | E(DIHE)=3888.060 E(IMPR)=195.498 E(VDW )=3154.545 E(ELEC)=-42932.304 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=50.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.228 E(kin)=7.605 temperature=0.272 | | Etotal =13.791 grad(E)=0.061 E(BOND)=34.404 E(ANGL)=9.836 | | E(DIHE)=3.688 E(IMPR)=4.557 E(VDW )=17.133 E(ELEC)=48.757 | | E(HARM)=0.000 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=2.373 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-31013.544 E(kin)=2124.202 temperature=75.957 | | Etotal =-33137.746 grad(E)=13.774 E(BOND)=1619.318 E(ANGL)=809.937 | | E(DIHE)=3889.137 E(IMPR)=196.903 E(VDW )=3111.991 E(ELEC)=-42824.827 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=51.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.643 E(kin)=46.995 temperature=1.680 | | Etotal =158.984 grad(E)=0.350 E(BOND)=41.429 E(ANGL)=24.608 | | E(DIHE)=4.097 E(IMPR)=5.665 E(VDW )=55.251 E(ELEC)=161.445 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=2.798 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : 0.00701 0.01319 -0.00592 ang. mom. [amu A/ps] : 11876.51722 -15690.56811 167672.56178 kin. ener. [Kcal/mol] : 0.14480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-31838.302 E(kin)=1399.357 temperature=50.038 | | Etotal =-33237.659 grad(E)=13.656 E(BOND)=1660.937 E(ANGL)=807.945 | | E(DIHE)=3881.078 E(IMPR)=195.658 E(VDW )=3162.441 E(ELEC)=-43002.255 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=48.680 | | 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 1224102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32556.731 E(kin)=1422.949 temperature=50.882 | | Etotal =-33979.680 grad(E)=11.252 E(BOND)=1491.747 E(ANGL)=643.820 | | E(DIHE)=3878.117 E(IMPR)=163.339 E(VDW )=3208.410 E(ELEC)=-43427.385 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=53.367 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-32294.687 E(kin)=1485.732 temperature=53.127 | | Etotal =-33780.419 grad(E)=11.723 E(BOND)=1485.422 E(ANGL)=691.258 | | E(DIHE)=3876.608 E(IMPR)=170.256 E(VDW )=3114.030 E(ELEC)=-43174.322 | | E(HARM)=0.000 E(CDIH)=7.347 E(NCS )=0.000 E(NOE )=48.981 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.803 E(kin)=50.861 temperature=1.819 | | Etotal =183.426 grad(E)=0.504 E(BOND)=46.377 E(ANGL)=36.466 | | E(DIHE)=3.797 E(IMPR)=7.408 E(VDW )=40.471 E(ELEC)=130.076 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1224874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1226557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32695.985 E(kin)=1411.468 temperature=50.471 | | Etotal =-34107.453 grad(E)=10.757 E(BOND)=1500.018 E(ANGL)=633.241 | | E(DIHE)=3880.714 E(IMPR)=155.267 E(VDW )=3319.873 E(ELEC)=-43650.310 | | E(HARM)=0.000 E(CDIH)=8.899 E(NCS )=0.000 E(NOE )=44.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32624.185 E(kin)=1414.560 temperature=50.582 | | Etotal =-34038.746 grad(E)=11.101 E(BOND)=1463.574 E(ANGL)=651.677 | | E(DIHE)=3877.279 E(IMPR)=161.599 E(VDW )=3286.316 E(ELEC)=-43536.001 | | E(HARM)=0.000 E(CDIH)=7.263 E(NCS )=0.000 E(NOE )=49.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.170 E(kin)=15.674 temperature=0.560 | | Etotal =44.251 grad(E)=0.215 E(BOND)=37.196 E(ANGL)=12.023 | | E(DIHE)=2.638 E(IMPR)=3.569 E(VDW )=30.091 E(ELEC)=72.149 | | E(HARM)=0.000 E(CDIH)=0.952 E(NCS )=0.000 E(NOE )=2.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32459.436 E(kin)=1450.146 temperature=51.854 | | Etotal =-33909.582 grad(E)=11.412 E(BOND)=1474.498 E(ANGL)=671.468 | | E(DIHE)=3876.944 E(IMPR)=165.928 E(VDW )=3200.173 E(ELEC)=-43355.161 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=49.264 | | 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)=229.232 E(kin)=51.794 temperature=1.852 | | Etotal =185.701 grad(E)=0.497 E(BOND)=43.434 E(ANGL)=33.598 | | E(DIHE)=3.287 E(IMPR)=7.249 E(VDW )=93.232 E(ELEC)=209.202 | | E(HARM)=0.000 E(CDIH)=1.050 E(NCS )=0.000 E(NOE )=2.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1227375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1228273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32686.916 E(kin)=1415.861 temperature=50.628 | | Etotal =-34102.777 grad(E)=10.872 E(BOND)=1478.099 E(ANGL)=625.140 | | E(DIHE)=3877.620 E(IMPR)=160.351 E(VDW )=3291.413 E(ELEC)=-43589.271 | | E(HARM)=0.000 E(CDIH)=8.752 E(NCS )=0.000 E(NOE )=45.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32698.565 E(kin)=1397.519 temperature=49.973 | | Etotal =-34096.084 grad(E)=10.968 E(BOND)=1449.113 E(ANGL)=636.464 | | E(DIHE)=3880.412 E(IMPR)=157.808 E(VDW )=3296.561 E(ELEC)=-43569.986 | | E(HARM)=0.000 E(CDIH)=7.511 E(NCS )=0.000 E(NOE )=46.033 | | 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)=8.538 E(kin)=11.980 temperature=0.428 | | Etotal =14.891 grad(E)=0.150 E(BOND)=34.862 E(ANGL)=12.077 | | E(DIHE)=3.458 E(IMPR)=4.144 E(VDW )=10.869 E(ELEC)=42.576 | | E(HARM)=0.000 E(CDIH)=1.164 E(NCS )=0.000 E(NOE )=2.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32539.146 E(kin)=1432.604 temperature=51.227 | | Etotal =-33971.750 grad(E)=11.264 E(BOND)=1466.036 E(ANGL)=659.800 | | E(DIHE)=3878.100 E(IMPR)=163.221 E(VDW )=3232.302 E(ELEC)=-43426.770 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=48.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.548 E(kin)=49.515 temperature=1.771 | | Etotal =175.480 grad(E)=0.465 E(BOND)=42.497 E(ANGL)=32.764 | | E(DIHE)=3.723 E(IMPR)=7.443 E(VDW )=88.875 E(ELEC)=200.092 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1229411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1230789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32665.446 E(kin)=1389.149 temperature=49.673 | | Etotal =-34054.595 grad(E)=11.068 E(BOND)=1497.114 E(ANGL)=659.454 | | E(DIHE)=3885.835 E(IMPR)=158.663 E(VDW )=3245.233 E(ELEC)=-43557.499 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=48.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32689.105 E(kin)=1395.186 temperature=49.889 | | Etotal =-34084.291 grad(E)=10.991 E(BOND)=1446.513 E(ANGL)=642.513 | | E(DIHE)=3881.552 E(IMPR)=157.422 E(VDW )=3246.633 E(ELEC)=-43510.534 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=44.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.683 E(kin)=9.606 temperature=0.344 | | Etotal =16.526 grad(E)=0.102 E(BOND)=32.171 E(ANGL)=8.451 | | E(DIHE)=2.452 E(IMPR)=4.483 E(VDW )=19.460 E(ELEC)=41.629 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=1.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32576.636 E(kin)=1423.249 temperature=50.893 | | Etotal =-33999.885 grad(E)=11.196 E(BOND)=1461.155 E(ANGL)=655.478 | | E(DIHE)=3878.963 E(IMPR)=161.771 E(VDW )=3235.885 E(ELEC)=-43447.711 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=47.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.168 E(kin)=46.091 temperature=1.648 | | Etotal =159.806 grad(E)=0.423 E(BOND)=41.045 E(ANGL)=29.648 | | E(DIHE)=3.759 E(IMPR)=7.272 E(VDW )=77.829 E(ELEC)=178.260 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=3.436 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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 9382 SELRPN: 1413 atoms have been selected out of 9382 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 9382 SELRPN: 1413 atoms have been selected out of 9382 SELRPN: 1413 atoms have been selected out of 9382 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 SELRPN: 9382 atoms have been selected out of 9382 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 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 SELRPN: 15 atoms have been selected out of 9382 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 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 SELRPN: 6 atoms have been selected out of 9382 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 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 SELRPN: 12 atoms have been selected out of 9382 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 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 SELRPN: 8 atoms have been selected out of 9382 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 161 atoms have been selected out of 9382 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 SELRPN: 173 atoms have been selected out of 9382 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 9382 atoms have been selected out of 9382 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= 28146 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 velocity [A/ps] : -0.00223 0.00134 -0.00632 ang. mom. [amu A/ps] : 9239.34213 75817.16424 19672.42521 kin. ener. [Kcal/mol] : 0.02620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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)=-33358.960 E(kin)=695.634 temperature=24.875 | | Etotal =-34054.595 grad(E)=11.068 E(BOND)=1497.114 E(ANGL)=659.454 | | E(DIHE)=3885.835 E(IMPR)=158.663 E(VDW )=3245.233 E(ELEC)=-43557.499 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=48.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1231527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-34078.576 E(kin)=726.498 temperature=25.978 | | Etotal =-34805.073 grad(E)=7.905 E(BOND)=1326.863 E(ANGL)=503.365 | | E(DIHE)=3878.581 E(IMPR)=130.518 E(VDW )=3293.499 E(ELEC)=-43989.543 | | E(HARM)=0.000 E(CDIH)=8.990 E(NCS )=0.000 E(NOE )=42.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33813.773 E(kin)=787.145 temperature=28.147 | | Etotal =-34600.918 grad(E)=8.515 E(BOND)=1310.496 E(ANGL)=536.063 | | E(DIHE)=3881.472 E(IMPR)=134.885 E(VDW )=3210.269 E(ELEC)=-43724.689 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=44.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=220.847 E(kin)=49.181 temperature=1.759 | | Etotal =182.977 grad(E)=0.689 E(BOND)=44.401 E(ANGL)=28.731 | | E(DIHE)=1.753 E(IMPR)=6.683 E(VDW )=34.703 E(ELEC)=146.353 | | E(HARM)=0.000 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=1.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1232518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-34183.362 E(kin)=701.711 temperature=25.092 | | Etotal =-34885.073 grad(E)=7.419 E(BOND)=1340.355 E(ANGL)=488.396 | | E(DIHE)=3873.376 E(IMPR)=127.611 E(VDW )=3436.082 E(ELEC)=-44199.484 | | E(HARM)=0.000 E(CDIH)=6.954 E(NCS )=0.000 E(NOE )=41.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34141.362 E(kin)=711.019 temperature=25.425 | | Etotal =-34852.381 grad(E)=7.674 E(BOND)=1290.444 E(ANGL)=498.145 | | E(DIHE)=3876.302 E(IMPR)=128.876 E(VDW )=3397.526 E(ELEC)=-44094.646 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=44.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.689 E(kin)=14.573 temperature=0.521 | | Etotal =27.509 grad(E)=0.252 E(BOND)=35.367 E(ANGL)=10.172 | | E(DIHE)=2.596 E(IMPR)=2.397 E(VDW )=45.881 E(ELEC)=75.301 | | E(HARM)=0.000 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=2.317 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-33977.568 E(kin)=749.082 temperature=26.786 | | Etotal =-34726.650 grad(E)=8.095 E(BOND)=1300.470 E(ANGL)=517.104 | | E(DIHE)=3878.887 E(IMPR)=131.880 E(VDW )=3303.897 E(ELEC)=-43909.668 | | E(HARM)=0.000 E(CDIH)=6.503 E(NCS )=0.000 E(NOE )=44.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.154 E(kin)=52.577 temperature=1.880 | | Etotal =181.459 grad(E)=0.668 E(BOND)=41.372 E(ANGL)=28.704 | | E(DIHE)=3.404 E(IMPR)=5.851 E(VDW )=102.083 E(ELEC)=218.545 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1233764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-34165.714 E(kin)=712.013 temperature=25.460 | | Etotal =-34877.727 grad(E)=7.465 E(BOND)=1311.650 E(ANGL)=480.099 | | E(DIHE)=3875.483 E(IMPR)=124.602 E(VDW )=3363.590 E(ELEC)=-44085.389 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=46.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34180.984 E(kin)=697.350 temperature=24.936 | | Etotal =-34878.335 grad(E)=7.572 E(BOND)=1290.711 E(ANGL)=496.175 | | E(DIHE)=3872.814 E(IMPR)=126.987 E(VDW )=3407.207 E(ELEC)=-44123.389 | | E(HARM)=0.000 E(CDIH)=6.862 E(NCS )=0.000 E(NOE )=44.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.069 E(kin)=10.574 temperature=0.378 | | Etotal =13.180 grad(E)=0.141 E(BOND)=31.959 E(ANGL)=8.192 | | E(DIHE)=1.659 E(IMPR)=1.565 E(VDW )=18.719 E(ELEC)=42.605 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=1.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-34045.373 E(kin)=731.838 temperature=26.169 | | Etotal =-34777.211 grad(E)=7.920 E(BOND)=1297.217 E(ANGL)=510.128 | | E(DIHE)=3876.863 E(IMPR)=130.249 E(VDW )=3338.334 E(ELEC)=-43980.908 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=44.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.832 E(kin)=49.748 temperature=1.779 | | Etotal =164.689 grad(E)=0.604 E(BOND)=38.765 E(ANGL)=25.865 | | E(DIHE)=4.103 E(IMPR)=5.381 E(VDW )=97.138 E(ELEC)=206.390 | | E(HARM)=0.000 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=1.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1234634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1235635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-34137.836 E(kin)=682.965 temperature=24.422 | | Etotal =-34820.802 grad(E)=7.873 E(BOND)=1337.266 E(ANGL)=515.518 | | E(DIHE)=3877.505 E(IMPR)=133.123 E(VDW )=3310.146 E(ELEC)=-44045.172 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=43.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-34158.962 E(kin)=695.347 temperature=24.864 | | Etotal =-34854.308 grad(E)=7.635 E(BOND)=1286.527 E(ANGL)=498.159 | | E(DIHE)=3877.551 E(IMPR)=130.534 E(VDW )=3306.048 E(ELEC)=-44004.240 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=45.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.038 E(kin)=7.322 temperature=0.262 | | Etotal =12.835 grad(E)=0.082 E(BOND)=31.746 E(ANGL)=8.487 | | E(DIHE)=2.240 E(IMPR)=3.342 E(VDW )=19.370 E(ELEC)=35.619 | | E(HARM)=0.000 E(CDIH)=0.613 E(NCS )=0.000 E(NOE )=1.822 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-34073.770 E(kin)=722.715 temperature=25.843 | | Etotal =-34796.486 grad(E)=7.849 E(BOND)=1294.544 E(ANGL)=507.135 | | E(DIHE)=3877.035 E(IMPR)=130.320 E(VDW )=3330.262 E(ELEC)=-43986.741 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=44.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.466 E(kin)=46.035 temperature=1.646 | | Etotal =146.620 grad(E)=0.539 E(BOND)=37.423 E(ANGL)=23.379 | | E(DIHE)=3.738 E(IMPR)=4.952 E(VDW )=85.826 E(ELEC)=179.908 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=1.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 3.47513 -3.86144 -12.15385 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= 28146 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-34820.802 grad(E)=7.873 E(BOND)=1337.266 E(ANGL)=515.518 | | E(DIHE)=3877.505 E(IMPR)=133.123 E(VDW )=3310.146 E(ELEC)=-44045.172 | | E(HARM)=0.000 E(CDIH)=7.451 E(NCS )=0.000 E(NOE )=43.362 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-34828.601 grad(E)=7.725 E(BOND)=1333.445 E(ANGL)=512.020 | | E(DIHE)=3877.475 E(IMPR)=132.533 E(VDW )=3310.027 E(ELEC)=-44044.883 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=43.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-34892.117 grad(E)=6.439 E(BOND)=1301.538 E(ANGL)=483.872 | | E(DIHE)=3877.226 E(IMPR)=128.002 E(VDW )=3309.011 E(ELEC)=-44042.281 | | E(HARM)=0.000 E(CDIH)=7.196 E(NCS )=0.000 E(NOE )=43.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-35029.768 grad(E)=4.227 E(BOND)=1210.685 E(ANGL)=432.215 | | E(DIHE)=3876.625 E(IMPR)=125.535 E(VDW )=3305.424 E(ELEC)=-44029.833 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=43.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-35071.738 grad(E)=5.815 E(BOND)=1165.027 E(ANGL)=420.149 | | E(DIHE)=3876.034 E(IMPR)=139.173 E(VDW )=3301.145 E(ELEC)=-44022.677 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=42.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-35075.986 grad(E)=4.355 E(BOND)=1172.817 E(ANGL)=422.225 | | E(DIHE)=3876.145 E(IMPR)=125.648 E(VDW )=3302.081 E(ELEC)=-44024.341 | | E(HARM)=0.000 E(CDIH)=6.473 E(NCS )=0.000 E(NOE )=42.966 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-35127.996 grad(E)=2.393 E(BOND)=1144.483 E(ANGL)=408.711 | | E(DIHE)=3875.313 E(IMPR)=115.488 E(VDW )=3297.485 E(ELEC)=-44018.782 | | E(HARM)=0.000 E(CDIH)=6.601 E(NCS )=0.000 E(NOE )=42.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-35128.821 grad(E)=2.662 E(BOND)=1143.184 E(ANGL)=407.966 | | E(DIHE)=3875.214 E(IMPR)=116.616 E(VDW )=3296.889 E(ELEC)=-44017.991 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=42.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-35148.446 grad(E)=2.566 E(BOND)=1132.473 E(ANGL)=404.151 | | E(DIHE)=3875.200 E(IMPR)=113.769 E(VDW )=3293.566 E(ELEC)=-44016.389 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=42.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-35148.447 grad(E)=2.550 E(BOND)=1132.519 E(ANGL)=404.161 | | E(DIHE)=3875.199 E(IMPR)=113.699 E(VDW )=3293.585 E(ELEC)=-44016.398 | | E(HARM)=0.000 E(CDIH)=6.260 E(NCS )=0.000 E(NOE )=42.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-35169.945 grad(E)=2.446 E(BOND)=1121.111 E(ANGL)=400.381 | | E(DIHE)=3874.997 E(IMPR)=112.421 E(VDW )=3289.340 E(ELEC)=-44016.504 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=42.396 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-35170.784 grad(E)=2.970 E(BOND)=1119.370 E(ANGL)=400.026 | | E(DIHE)=3874.963 E(IMPR)=114.796 E(VDW )=3288.371 E(ELEC)=-44016.526 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=42.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-35196.937 grad(E)=2.210 E(BOND)=1111.775 E(ANGL)=396.132 | | E(DIHE)=3874.426 E(IMPR)=109.427 E(VDW )=3282.894 E(ELEC)=-44019.631 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=42.287 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-35197.721 grad(E)=2.594 E(BOND)=1111.362 E(ANGL)=395.998 | | E(DIHE)=3874.337 E(IMPR)=110.960 E(VDW )=3281.860 E(ELEC)=-44020.257 | | E(HARM)=0.000 E(CDIH)=5.739 E(NCS )=0.000 E(NOE )=42.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-35216.404 grad(E)=2.675 E(BOND)=1109.393 E(ANGL)=391.836 | | E(DIHE)=3874.423 E(IMPR)=111.727 E(VDW )=3277.045 E(ELEC)=-44029.113 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=42.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-35216.558 grad(E)=2.444 E(BOND)=1109.239 E(ANGL)=391.981 | | E(DIHE)=3874.408 E(IMPR)=110.530 E(VDW )=3277.413 E(ELEC)=-44028.384 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=42.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-35240.330 grad(E)=1.771 E(BOND)=1111.024 E(ANGL)=387.493 | | E(DIHE)=3874.322 E(IMPR)=106.995 E(VDW )=3273.586 E(ELEC)=-44042.229 | | E(HARM)=0.000 E(CDIH)=6.130 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-35245.465 grad(E)=2.492 E(BOND)=1116.280 E(ANGL)=386.567 | | E(DIHE)=3874.345 E(IMPR)=109.665 E(VDW )=3271.212 E(ELEC)=-44052.252 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=42.419 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-35277.171 grad(E)=2.440 E(BOND)=1124.552 E(ANGL)=383.072 | | E(DIHE)=3874.241 E(IMPR)=110.707 E(VDW )=3267.181 E(ELEC)=-44085.412 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=42.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-35277.471 grad(E)=2.687 E(BOND)=1126.381 E(ANGL)=383.407 | | E(DIHE)=3874.249 E(IMPR)=112.064 E(VDW )=3266.884 E(ELEC)=-44088.947 | | E(HARM)=0.000 E(CDIH)=5.954 E(NCS )=0.000 E(NOE )=42.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-35280.263 grad(E)=5.443 E(BOND)=1143.714 E(ANGL)=385.524 | | E(DIHE)=3874.602 E(IMPR)=129.623 E(VDW )=3264.844 E(ELEC)=-44127.319 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=42.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-35294.203 grad(E)=2.544 E(BOND)=1132.649 E(ANGL)=383.216 | | E(DIHE)=3874.392 E(IMPR)=110.570 E(VDW )=3265.434 E(ELEC)=-44109.049 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=42.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-35311.537 grad(E)=1.614 E(BOND)=1137.604 E(ANGL)=381.571 | | E(DIHE)=3874.487 E(IMPR)=107.266 E(VDW )=3264.425 E(ELEC)=-44125.700 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=42.834 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-35311.970 grad(E)=1.854 E(BOND)=1139.350 E(ANGL)=381.644 | | E(DIHE)=3874.516 E(IMPR)=108.105 E(VDW )=3264.321 E(ELEC)=-44128.774 | | E(HARM)=0.000 E(CDIH)=6.000 E(NCS )=0.000 E(NOE )=42.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-35322.259 grad(E)=1.651 E(BOND)=1139.970 E(ANGL)=380.025 | | E(DIHE)=3874.302 E(IMPR)=106.317 E(VDW )=3264.030 E(ELEC)=-44135.791 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=42.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-35322.344 grad(E)=1.807 E(BOND)=1140.239 E(ANGL)=379.989 | | E(DIHE)=3874.285 E(IMPR)=106.722 E(VDW )=3264.019 E(ELEC)=-44136.490 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=43.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-35332.632 grad(E)=1.849 E(BOND)=1137.864 E(ANGL)=378.318 | | E(DIHE)=3873.888 E(IMPR)=106.434 E(VDW )=3263.850 E(ELEC)=-44141.711 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=43.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-35332.652 grad(E)=1.933 E(BOND)=1137.836 E(ANGL)=378.294 | | E(DIHE)=3873.872 E(IMPR)=106.727 E(VDW )=3263.851 E(ELEC)=-44141.951 | | E(HARM)=0.000 E(CDIH)=5.630 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-35346.771 grad(E)=1.476 E(BOND)=1133.164 E(ANGL)=376.863 | | E(DIHE)=3873.613 E(IMPR)=104.704 E(VDW )=3263.797 E(ELEC)=-44147.550 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=43.137 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-35349.008 grad(E)=2.050 E(BOND)=1132.017 E(ANGL)=377.205 | | E(DIHE)=3873.495 E(IMPR)=106.477 E(VDW )=3263.987 E(ELEC)=-44150.813 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=43.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-35358.069 grad(E)=2.750 E(BOND)=1127.337 E(ANGL)=377.972 | | E(DIHE)=3873.326 E(IMPR)=110.453 E(VDW )=3264.951 E(ELEC)=-44161.003 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=43.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-35360.318 grad(E)=1.794 E(BOND)=1127.882 E(ANGL)=377.183 | | E(DIHE)=3873.357 E(IMPR)=105.821 E(VDW )=3264.516 E(ELEC)=-44157.873 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=43.232 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-35371.230 grad(E)=1.088 E(BOND)=1124.170 E(ANGL)=376.273 | | E(DIHE)=3872.860 E(IMPR)=104.634 E(VDW )=3265.097 E(ELEC)=-44163.257 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=43.253 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-35372.014 grad(E)=1.328 E(BOND)=1123.906 E(ANGL)=376.507 | | E(DIHE)=3872.702 E(IMPR)=105.522 E(VDW )=3265.393 E(ELEC)=-44165.128 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=43.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-35380.275 grad(E)=1.245 E(BOND)=1119.999 E(ANGL)=375.087 | | E(DIHE)=3872.884 E(IMPR)=104.939 E(VDW )=3265.897 E(ELEC)=-44167.881 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=43.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-35381.034 grad(E)=1.668 E(BOND)=1119.092 E(ANGL)=374.954 | | E(DIHE)=3872.975 E(IMPR)=106.068 E(VDW )=3266.169 E(ELEC)=-44168.998 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=43.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-35387.183 grad(E)=2.345 E(BOND)=1117.442 E(ANGL)=373.689 | | E(DIHE)=3873.324 E(IMPR)=108.276 E(VDW )=3267.251 E(ELEC)=-44175.573 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=42.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-35387.876 grad(E)=1.733 E(BOND)=1117.521 E(ANGL)=373.783 | | E(DIHE)=3873.232 E(IMPR)=106.160 E(VDW )=3266.945 E(ELEC)=-44173.992 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=43.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-35397.617 grad(E)=1.161 E(BOND)=1117.949 E(ANGL)=372.606 | | E(DIHE)=3873.177 E(IMPR)=104.605 E(VDW )=3267.951 E(ELEC)=-44182.259 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=42.813 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-35399.748 grad(E)=1.560 E(BOND)=1119.656 E(ANGL)=372.727 | | E(DIHE)=3873.170 E(IMPR)=105.818 E(VDW )=3268.882 E(ELEC)=-44188.302 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=42.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-35407.480 grad(E)=2.027 E(BOND)=1123.891 E(ANGL)=372.542 | | E(DIHE)=3872.662 E(IMPR)=107.731 E(VDW )=3271.343 E(ELEC)=-44203.838 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=42.391 | | 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= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-35407.793 grad(E)=1.673 E(BOND)=1122.889 E(ANGL)=372.385 | | E(DIHE)=3872.739 E(IMPR)=106.388 E(VDW )=3270.893 E(ELEC)=-44201.287 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=42.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-35416.338 grad(E)=1.372 E(BOND)=1127.132 E(ANGL)=372.067 | | E(DIHE)=3872.708 E(IMPR)=105.315 E(VDW )=3273.440 E(ELEC)=-44214.975 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=42.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-35416.370 grad(E)=1.458 E(BOND)=1127.552 E(ANGL)=372.125 | | E(DIHE)=3872.708 E(IMPR)=105.533 E(VDW )=3273.625 E(ELEC)=-44215.876 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=42.204 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-35423.698 grad(E)=1.298 E(BOND)=1129.511 E(ANGL)=370.523 | | E(DIHE)=3873.089 E(IMPR)=104.692 E(VDW )=3275.973 E(ELEC)=-44225.159 | | E(HARM)=0.000 E(CDIH)=5.621 E(NCS )=0.000 E(NOE )=42.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-35423.808 grad(E)=1.463 E(BOND)=1129.979 E(ANGL)=370.423 | | E(DIHE)=3873.147 E(IMPR)=105.120 E(VDW )=3276.324 E(ELEC)=-44226.438 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=42.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-35430.396 grad(E)=1.517 E(BOND)=1132.692 E(ANGL)=368.449 | | E(DIHE)=3872.784 E(IMPR)=105.566 E(VDW )=3279.299 E(ELEC)=-44236.603 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=41.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-35430.483 grad(E)=1.353 E(BOND)=1132.227 E(ANGL)=368.546 | | E(DIHE)=3872.818 E(IMPR)=105.080 E(VDW )=3278.973 E(ELEC)=-44235.564 | | E(HARM)=0.000 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=41.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-35436.459 grad(E)=1.093 E(BOND)=1134.562 E(ANGL)=368.028 | | E(DIHE)=3872.157 E(IMPR)=104.129 E(VDW )=3281.523 E(ELEC)=-44244.174 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=41.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-35436.472 grad(E)=1.145 E(BOND)=1134.738 E(ANGL)=368.042 | | E(DIHE)=3872.127 E(IMPR)=104.250 E(VDW )=3281.655 E(ELEC)=-44244.595 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=41.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-35442.118 grad(E)=1.018 E(BOND)=1134.995 E(ANGL)=368.430 | | E(DIHE)=3871.823 E(IMPR)=103.596 E(VDW )=3283.743 E(ELEC)=-44251.867 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=41.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-35442.743 grad(E)=1.391 E(BOND)=1135.663 E(ANGL)=368.988 | | E(DIHE)=3871.694 E(IMPR)=104.257 E(VDW )=3284.764 E(ELEC)=-44255.214 | | E(HARM)=0.000 E(CDIH)=5.385 E(NCS )=0.000 E(NOE )=41.720 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-35446.166 grad(E)=1.974 E(BOND)=1134.783 E(ANGL)=369.959 | | E(DIHE)=3871.416 E(IMPR)=105.978 E(VDW )=3288.287 E(ELEC)=-44263.590 | | E(HARM)=0.000 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=41.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-35447.056 grad(E)=1.287 E(BOND)=1134.788 E(ANGL)=369.468 | | E(DIHE)=3871.495 E(IMPR)=103.997 E(VDW )=3287.147 E(ELEC)=-44260.980 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=41.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-35452.481 grad(E)=0.858 E(BOND)=1131.455 E(ANGL)=368.695 | | E(DIHE)=3871.471 E(IMPR)=102.982 E(VDW )=3289.274 E(ELEC)=-44263.431 | | E(HARM)=0.000 E(CDIH)=5.281 E(NCS )=0.000 E(NOE )=41.792 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-35453.990 grad(E)=1.149 E(BOND)=1129.590 E(ANGL)=368.722 | | E(DIHE)=3871.473 E(IMPR)=103.396 E(VDW )=3291.248 E(ELEC)=-44265.561 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=41.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-35456.249 grad(E)=1.967 E(BOND)=1125.219 E(ANGL)=368.527 | | E(DIHE)=3871.296 E(IMPR)=105.159 E(VDW )=3294.678 E(ELEC)=-44268.559 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=42.001 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-35457.466 grad(E)=1.159 E(BOND)=1126.519 E(ANGL)=368.391 | | E(DIHE)=3871.352 E(IMPR)=103.038 E(VDW )=3293.365 E(ELEC)=-44267.448 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=41.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-35461.503 grad(E)=0.806 E(BOND)=1124.381 E(ANGL)=368.589 | | E(DIHE)=3871.084 E(IMPR)=102.196 E(VDW )=3295.616 E(ELEC)=-44270.882 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=42.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-35461.610 grad(E)=0.934 E(BOND)=1124.163 E(ANGL)=368.751 | | E(DIHE)=3871.036 E(IMPR)=102.360 E(VDW )=3296.064 E(ELEC)=-44271.540 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=42.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-35465.143 grad(E)=0.785 E(BOND)=1123.793 E(ANGL)=369.123 | | E(DIHE)=3871.083 E(IMPR)=101.839 E(VDW )=3298.195 E(ELEC)=-44276.741 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=42.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-35465.518 grad(E)=1.058 E(BOND)=1123.920 E(ANGL)=369.469 | | E(DIHE)=3871.114 E(IMPR)=102.296 E(VDW )=3299.180 E(ELEC)=-44279.072 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=42.263 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-35469.561 grad(E)=1.062 E(BOND)=1125.089 E(ANGL)=369.644 | | E(DIHE)=3870.999 E(IMPR)=102.223 E(VDW )=3302.606 E(ELEC)=-44287.798 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=42.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-35469.566 grad(E)=1.099 E(BOND)=1125.163 E(ANGL)=369.670 | | E(DIHE)=3870.996 E(IMPR)=102.302 E(VDW )=3302.733 E(ELEC)=-44288.110 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=42.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-35474.126 grad(E)=0.892 E(BOND)=1126.550 E(ANGL)=368.495 | | E(DIHE)=3870.963 E(IMPR)=101.773 E(VDW )=3306.298 E(ELEC)=-44296.153 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=42.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-35474.200 grad(E)=1.009 E(BOND)=1126.889 E(ANGL)=368.424 | | E(DIHE)=3870.964 E(IMPR)=102.013 E(VDW )=3306.833 E(ELEC)=-44297.314 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=42.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-35477.754 grad(E)=1.243 E(BOND)=1128.160 E(ANGL)=366.474 | | E(DIHE)=3870.873 E(IMPR)=102.436 E(VDW )=3310.502 E(ELEC)=-44304.490 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=42.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-35477.781 grad(E)=1.140 E(BOND)=1127.984 E(ANGL)=366.582 | | E(DIHE)=3870.878 E(IMPR)=102.225 E(VDW )=3310.198 E(ELEC)=-44303.912 | | E(HARM)=0.000 E(CDIH)=5.417 E(NCS )=0.000 E(NOE )=42.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-35480.384 grad(E)=1.208 E(BOND)=1129.949 E(ANGL)=365.473 | | E(DIHE)=3870.853 E(IMPR)=102.321 E(VDW )=3313.915 E(ELEC)=-44311.315 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=43.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-35480.594 grad(E)=0.916 E(BOND)=1129.388 E(ANGL)=365.629 | | E(DIHE)=3870.855 E(IMPR)=101.777 E(VDW )=3313.100 E(ELEC)=-44309.728 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=42.982 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-35483.437 grad(E)=0.660 E(BOND)=1130.204 E(ANGL)=365.462 | | E(DIHE)=3870.848 E(IMPR)=101.184 E(VDW )=3315.129 E(ELEC)=-44314.599 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=43.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0002 ----------------------- | Etotal =-35484.772 grad(E)=0.938 E(BOND)=1132.035 E(ANGL)=365.715 | | E(DIHE)=3870.869 E(IMPR)=101.375 E(VDW )=3317.849 E(ELEC)=-44320.919 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=43.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-35486.608 grad(E)=1.674 E(BOND)=1134.414 E(ANGL)=366.158 | | E(DIHE)=3870.776 E(IMPR)=102.744 E(VDW )=3322.900 E(ELEC)=-44331.932 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=43.036 | | 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= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-35487.450 grad(E)=1.018 E(BOND)=1133.314 E(ANGL)=365.824 | | E(DIHE)=3870.801 E(IMPR)=101.226 E(VDW )=3321.051 E(ELEC)=-44327.982 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=43.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-35490.554 grad(E)=0.733 E(BOND)=1133.615 E(ANGL)=365.718 | | E(DIHE)=3870.691 E(IMPR)=100.700 E(VDW )=3324.330 E(ELEC)=-44333.960 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=42.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-35490.635 grad(E)=0.850 E(BOND)=1133.802 E(ANGL)=365.784 | | E(DIHE)=3870.674 E(IMPR)=100.867 E(VDW )=3324.967 E(ELEC)=-44335.092 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=42.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-35493.418 grad(E)=0.724 E(BOND)=1132.121 E(ANGL)=365.293 | | E(DIHE)=3870.470 E(IMPR)=100.873 E(VDW )=3327.764 E(ELEC)=-44338.186 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=42.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-35493.608 grad(E)=0.925 E(BOND)=1131.729 E(ANGL)=365.242 | | E(DIHE)=3870.410 E(IMPR)=101.296 E(VDW )=3328.733 E(ELEC)=-44339.231 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=42.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-35496.312 grad(E)=0.939 E(BOND)=1129.294 E(ANGL)=365.083 | | E(DIHE)=3870.513 E(IMPR)=101.210 E(VDW )=3332.866 E(ELEC)=-44343.266 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=42.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-35496.334 grad(E)=0.858 E(BOND)=1129.441 E(ANGL)=365.062 | | E(DIHE)=3870.503 E(IMPR)=101.070 E(VDW )=3332.516 E(ELEC)=-44342.932 | | E(HARM)=0.000 E(CDIH)=5.332 E(NCS )=0.000 E(NOE )=42.673 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-35498.925 grad(E)=0.751 E(BOND)=1128.285 E(ANGL)=365.270 | | E(DIHE)=3870.646 E(IMPR)=100.764 E(VDW )=3336.119 E(ELEC)=-44347.907 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=42.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-35498.955 grad(E)=0.833 E(BOND)=1128.216 E(ANGL)=365.337 | | E(DIHE)=3870.667 E(IMPR)=100.881 E(VDW )=3336.553 E(ELEC)=-44348.496 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=42.519 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-35500.681 grad(E)=1.187 E(BOND)=1128.373 E(ANGL)=365.886 | | E(DIHE)=3870.613 E(IMPR)=101.293 E(VDW )=3340.475 E(ELEC)=-44355.148 | | E(HARM)=0.000 E(CDIH)=5.472 E(NCS )=0.000 E(NOE )=42.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-35500.853 grad(E)=0.892 E(BOND)=1128.235 E(ANGL)=365.694 | | E(DIHE)=3870.623 E(IMPR)=100.812 E(VDW )=3339.557 E(ELEC)=-44353.611 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=42.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-35503.080 grad(E)=0.645 E(BOND)=1128.567 E(ANGL)=365.901 | | E(DIHE)=3870.574 E(IMPR)=100.272 E(VDW )=3342.573 E(ELEC)=-44358.724 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=42.266 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-35503.148 grad(E)=0.757 E(BOND)=1128.729 E(ANGL)=366.000 | | E(DIHE)=3870.568 E(IMPR)=100.388 E(VDW )=3343.212 E(ELEC)=-44359.788 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=42.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-35505.526 grad(E)=0.573 E(BOND)=1128.501 E(ANGL)=365.551 | | E(DIHE)=3870.743 E(IMPR)=100.069 E(VDW )=3345.878 E(ELEC)=-44363.867 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=42.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-35506.093 grad(E)=0.832 E(BOND)=1128.716 E(ANGL)=365.456 | | E(DIHE)=3870.894 E(IMPR)=100.386 E(VDW )=3348.005 E(ELEC)=-44367.049 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=42.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-35507.643 grad(E)=1.342 E(BOND)=1130.093 E(ANGL)=364.893 | | E(DIHE)=3871.247 E(IMPR)=101.518 E(VDW )=3353.103 E(ELEC)=-44375.930 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=42.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-35508.091 grad(E)=0.871 E(BOND)=1129.491 E(ANGL)=364.965 | | E(DIHE)=3871.129 E(IMPR)=100.509 E(VDW )=3351.443 E(ELEC)=-44373.079 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=42.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-35510.542 grad(E)=0.597 E(BOND)=1131.016 E(ANGL)=364.652 | | E(DIHE)=3871.202 E(IMPR)=100.371 E(VDW )=3354.941 E(ELEC)=-44380.204 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=42.046 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-35510.675 grad(E)=0.729 E(BOND)=1131.624 E(ANGL)=364.663 | | E(DIHE)=3871.229 E(IMPR)=100.619 E(VDW )=3355.981 E(ELEC)=-44382.286 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=42.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-35512.836 grad(E)=0.669 E(BOND)=1133.478 E(ANGL)=364.869 | | E(DIHE)=3871.028 E(IMPR)=100.832 E(VDW )=3359.240 E(ELEC)=-44389.736 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=42.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-35512.926 grad(E)=0.815 E(BOND)=1134.056 E(ANGL)=364.991 | | E(DIHE)=3870.981 E(IMPR)=101.128 E(VDW )=3360.065 E(ELEC)=-44391.592 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=41.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-35514.754 grad(E)=0.902 E(BOND)=1135.904 E(ANGL)=365.127 | | E(DIHE)=3871.059 E(IMPR)=101.040 E(VDW )=3364.288 E(ELEC)=-44399.554 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=41.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-35514.821 grad(E)=0.748 E(BOND)=1135.534 E(ANGL)=365.062 | | E(DIHE)=3871.045 E(IMPR)=100.831 E(VDW )=3363.611 E(ELEC)=-44398.294 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=41.966 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-35516.771 grad(E)=0.659 E(BOND)=1135.573 E(ANGL)=364.454 | | E(DIHE)=3871.165 E(IMPR)=100.364 E(VDW )=3366.682 E(ELEC)=-44402.415 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=41.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-35516.872 grad(E)=0.819 E(BOND)=1135.687 E(ANGL)=364.352 | | E(DIHE)=3871.203 E(IMPR)=100.491 E(VDW )=3367.569 E(ELEC)=-44403.587 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=41.957 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-35518.587 grad(E)=0.951 E(BOND)=1135.611 E(ANGL)=363.737 | | E(DIHE)=3871.078 E(IMPR)=100.673 E(VDW )=3371.435 E(ELEC)=-44408.632 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=41.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-35518.634 grad(E)=0.810 E(BOND)=1135.572 E(ANGL)=363.789 | | E(DIHE)=3871.094 E(IMPR)=100.454 E(VDW )=3370.886 E(ELEC)=-44407.926 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=41.977 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-35520.812 grad(E)=0.562 E(BOND)=1135.436 E(ANGL)=363.681 | | E(DIHE)=3870.995 E(IMPR)=100.132 E(VDW )=3374.012 E(ELEC)=-44412.623 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=42.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-35520.974 grad(E)=0.706 E(BOND)=1135.547 E(ANGL)=363.745 | | E(DIHE)=3870.967 E(IMPR)=100.335 E(VDW )=3375.144 E(ELEC)=-44414.294 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=42.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-35523.063 grad(E)=0.668 E(BOND)=1135.200 E(ANGL)=364.242 | | E(DIHE)=3871.029 E(IMPR)=100.182 E(VDW )=3378.319 E(ELEC)=-44419.608 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=42.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-35523.128 grad(E)=0.794 E(BOND)=1135.224 E(ANGL)=364.414 | | E(DIHE)=3871.045 E(IMPR)=100.339 E(VDW )=3378.994 E(ELEC)=-44420.719 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=42.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-35524.248 grad(E)=1.068 E(BOND)=1134.579 E(ANGL)=364.959 | | E(DIHE)=3871.066 E(IMPR)=100.934 E(VDW )=3382.895 E(ELEC)=-44426.316 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=42.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-35524.583 grad(E)=0.675 E(BOND)=1134.673 E(ANGL)=364.711 | | E(DIHE)=3871.055 E(IMPR)=100.252 E(VDW )=3381.618 E(ELEC)=-44424.505 | | E(HARM)=0.000 E(CDIH)=5.461 E(NCS )=0.000 E(NOE )=42.152 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-35526.165 grad(E)=0.461 E(BOND)=1133.600 E(ANGL)=364.419 | | E(DIHE)=3871.011 E(IMPR)=99.951 E(VDW )=3383.485 E(ELEC)=-44426.312 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=42.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0002 ----------------------- | Etotal =-35526.692 grad(E)=0.628 E(BOND)=1132.876 E(ANGL)=364.358 | | E(DIHE)=3870.980 E(IMPR)=100.061 E(VDW )=3385.378 E(ELEC)=-44428.111 | | E(HARM)=0.000 E(CDIH)=5.578 E(NCS )=0.000 E(NOE )=42.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-35528.539 grad(E)=0.782 E(BOND)=1131.932 E(ANGL)=363.889 | | E(DIHE)=3870.908 E(IMPR)=100.275 E(VDW )=3388.621 E(ELEC)=-44431.919 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=42.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-35528.539 grad(E)=0.792 E(BOND)=1131.926 E(ANGL)=363.887 | | E(DIHE)=3870.907 E(IMPR)=100.291 E(VDW )=3388.664 E(ELEC)=-44431.968 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=42.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-35530.132 grad(E)=0.827 E(BOND)=1132.290 E(ANGL)=364.137 | | E(DIHE)=3870.843 E(IMPR)=100.251 E(VDW )=3391.987 E(ELEC)=-44437.334 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=42.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-35530.163 grad(E)=0.721 E(BOND)=1132.199 E(ANGL)=364.078 | | E(DIHE)=3870.850 E(IMPR)=100.116 E(VDW )=3391.581 E(ELEC)=-44436.687 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=42.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-35531.730 grad(E)=0.640 E(BOND)=1132.975 E(ANGL)=364.591 | | E(DIHE)=3870.763 E(IMPR)=100.046 E(VDW )=3393.983 E(ELEC)=-44441.722 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=42.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-35531.772 grad(E)=0.750 E(BOND)=1133.177 E(ANGL)=364.723 | | E(DIHE)=3870.749 E(IMPR)=100.196 E(VDW )=3394.451 E(ELEC)=-44442.690 | | E(HARM)=0.000 E(CDIH)=5.492 E(NCS )=0.000 E(NOE )=42.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-35533.454 grad(E)=0.654 E(BOND)=1134.480 E(ANGL)=365.376 | | E(DIHE)=3870.605 E(IMPR)=100.198 E(VDW )=3397.234 E(ELEC)=-44448.900 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=42.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-35533.457 grad(E)=0.684 E(BOND)=1134.559 E(ANGL)=365.418 | | E(DIHE)=3870.599 E(IMPR)=100.244 E(VDW )=3397.368 E(ELEC)=-44449.194 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=42.046 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-35535.286 grad(E)=0.492 E(BOND)=1135.303 E(ANGL)=365.338 | | E(DIHE)=3870.393 E(IMPR)=100.214 E(VDW )=3399.688 E(ELEC)=-44453.685 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=41.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-35535.473 grad(E)=0.641 E(BOND)=1135.787 E(ANGL)=365.411 | | E(DIHE)=3870.315 E(IMPR)=100.510 E(VDW )=3400.719 E(ELEC)=-44455.644 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=41.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-35537.331 grad(E)=0.663 E(BOND)=1136.567 E(ANGL)=364.840 | | E(DIHE)=3870.203 E(IMPR)=100.634 E(VDW )=3403.602 E(ELEC)=-44460.484 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=41.812 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-35537.336 grad(E)=0.698 E(BOND)=1136.638 E(ANGL)=364.827 | | E(DIHE)=3870.197 E(IMPR)=100.686 E(VDW )=3403.762 E(ELEC)=-44460.748 | | E(HARM)=0.000 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=41.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-35538.390 grad(E)=1.062 E(BOND)=1137.687 E(ANGL)=364.748 | | E(DIHE)=3870.275 E(IMPR)=101.174 E(VDW )=3406.886 E(ELEC)=-44466.389 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=41.720 | | 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= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-35538.635 grad(E)=0.709 E(BOND)=1137.278 E(ANGL)=364.716 | | E(DIHE)=3870.248 E(IMPR)=100.627 E(VDW )=3405.930 E(ELEC)=-44464.685 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=41.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-35540.388 grad(E)=0.495 E(BOND)=1137.922 E(ANGL)=364.836 | | E(DIHE)=3870.413 E(IMPR)=100.263 E(VDW )=3408.198 E(ELEC)=-44469.248 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=41.699 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-35540.633 grad(E)=0.658 E(BOND)=1138.477 E(ANGL)=365.049 | | E(DIHE)=3870.507 E(IMPR)=100.371 E(VDW )=3409.436 E(ELEC)=-44471.696 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=41.675 | | 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= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-35541.957 grad(E)=0.925 E(BOND)=1138.728 E(ANGL)=365.168 | | E(DIHE)=3870.577 E(IMPR)=100.768 E(VDW )=3412.623 E(ELEC)=-44476.951 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=41.639 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-35542.032 grad(E)=0.742 E(BOND)=1138.623 E(ANGL)=365.107 | | E(DIHE)=3870.562 E(IMPR)=100.478 E(VDW )=3412.020 E(ELEC)=-44475.968 | | E(HARM)=0.000 E(CDIH)=5.501 E(NCS )=0.000 E(NOE )=41.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-35543.573 grad(E)=0.594 E(BOND)=1137.971 E(ANGL)=364.932 | | E(DIHE)=3870.533 E(IMPR)=100.454 E(VDW )=3414.627 E(ELEC)=-44479.154 | | E(HARM)=0.000 E(CDIH)=5.434 E(NCS )=0.000 E(NOE )=41.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-35543.589 grad(E)=0.656 E(BOND)=1137.936 E(ANGL)=364.938 | | E(DIHE)=3870.531 E(IMPR)=100.538 E(VDW )=3414.925 E(ELEC)=-44479.512 | | E(HARM)=0.000 E(CDIH)=5.428 E(NCS )=0.000 E(NOE )=41.628 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-35544.940 grad(E)=0.586 E(BOND)=1136.730 E(ANGL)=364.643 | | E(DIHE)=3870.637 E(IMPR)=100.379 E(VDW )=3417.272 E(ELEC)=-44481.677 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=41.627 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-35544.958 grad(E)=0.655 E(BOND)=1136.607 E(ANGL)=364.626 | | E(DIHE)=3870.652 E(IMPR)=100.456 E(VDW )=3417.573 E(ELEC)=-44481.951 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=41.627 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-35546.293 grad(E)=0.615 E(BOND)=1135.424 E(ANGL)=364.386 | | E(DIHE)=3870.863 E(IMPR)=100.277 E(VDW )=3420.282 E(ELEC)=-44484.701 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=41.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-35546.294 grad(E)=0.602 E(BOND)=1135.443 E(ANGL)=364.387 | | E(DIHE)=3870.858 E(IMPR)=100.264 E(VDW )=3420.222 E(ELEC)=-44484.641 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=41.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-35547.752 grad(E)=0.450 E(BOND)=1135.206 E(ANGL)=364.312 | | E(DIHE)=3870.877 E(IMPR)=100.247 E(VDW )=3422.394 E(ELEC)=-44488.000 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=41.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-35547.888 grad(E)=0.586 E(BOND)=1135.233 E(ANGL)=364.363 | | E(DIHE)=3870.890 E(IMPR)=100.478 E(VDW )=3423.301 E(ELEC)=-44489.383 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=41.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-35549.347 grad(E)=0.721 E(BOND)=1135.831 E(ANGL)=364.738 | | E(DIHE)=3870.789 E(IMPR)=100.880 E(VDW )=3426.136 E(ELEC)=-44494.871 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=41.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-35549.349 grad(E)=0.697 E(BOND)=1135.798 E(ANGL)=364.718 | | E(DIHE)=3870.792 E(IMPR)=100.842 E(VDW )=3426.043 E(ELEC)=-44494.693 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=41.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-35550.493 grad(E)=0.727 E(BOND)=1136.361 E(ANGL)=364.949 | | E(DIHE)=3870.884 E(IMPR)=100.862 E(VDW )=3428.833 E(ELEC)=-44499.460 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=41.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-35550.549 grad(E)=0.584 E(BOND)=1136.211 E(ANGL)=364.876 | | E(DIHE)=3870.866 E(IMPR)=100.688 E(VDW )=3428.332 E(ELEC)=-44498.613 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=41.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-35551.790 grad(E)=0.422 E(BOND)=1136.170 E(ANGL)=364.539 | | E(DIHE)=3870.777 E(IMPR)=100.555 E(VDW )=3430.020 E(ELEC)=-44500.948 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=41.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0002 ----------------------- | Etotal =-35552.151 grad(E)=0.605 E(BOND)=1136.377 E(ANGL)=364.390 | | E(DIHE)=3870.704 E(IMPR)=100.751 E(VDW )=3431.560 E(ELEC)=-44503.047 | | E(HARM)=0.000 E(CDIH)=5.514 E(NCS )=0.000 E(NOE )=41.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-35552.992 grad(E)=1.035 E(BOND)=1137.453 E(ANGL)=364.186 | | E(DIHE)=3870.514 E(IMPR)=101.189 E(VDW )=3434.902 E(ELEC)=-44508.369 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=41.594 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-35553.237 grad(E)=0.675 E(BOND)=1137.020 E(ANGL)=364.197 | | E(DIHE)=3870.572 E(IMPR)=100.692 E(VDW )=3433.818 E(ELEC)=-44506.660 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=41.596 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-35554.466 grad(E)=0.513 E(BOND)=1138.142 E(ANGL)=364.360 | | E(DIHE)=3870.576 E(IMPR)=100.398 E(VDW )=3436.030 E(ELEC)=-44511.085 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=41.596 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-35554.488 grad(E)=0.582 E(BOND)=1138.351 E(ANGL)=364.410 | | E(DIHE)=3870.578 E(IMPR)=100.447 E(VDW )=3436.369 E(ELEC)=-44511.756 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=41.596 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-35555.614 grad(E)=0.474 E(BOND)=1139.284 E(ANGL)=364.864 | | E(DIHE)=3870.659 E(IMPR)=100.175 E(VDW )=3438.161 E(ELEC)=-44515.869 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=41.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-35555.666 grad(E)=0.580 E(BOND)=1139.591 E(ANGL)=365.021 | | E(DIHE)=3870.684 E(IMPR)=100.246 E(VDW )=3438.644 E(ELEC)=-44516.964 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=41.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1236470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-35556.799 grad(E)=0.590 E(BOND)=1139.835 E(ANGL)=365.373 | | E(DIHE)=3870.763 E(IMPR)=100.155 E(VDW )=3440.787 E(ELEC)=-44520.851 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=41.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-35556.800 grad(E)=0.571 E(BOND)=1139.818 E(ANGL)=365.356 | | E(DIHE)=3870.760 E(IMPR)=100.135 E(VDW )=3440.717 E(ELEC)=-44520.725 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=41.619 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-35558.112 grad(E)=0.432 E(BOND)=1138.996 E(ANGL)=365.133 | | E(DIHE)=3870.764 E(IMPR)=100.137 E(VDW )=3442.591 E(ELEC)=-44522.882 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=41.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-35558.165 grad(E)=0.519 E(BOND)=1138.872 E(ANGL)=365.130 | | E(DIHE)=3870.770 E(IMPR)=100.261 E(VDW )=3443.055 E(ELEC)=-44523.407 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=41.648 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-35559.336 grad(E)=0.621 E(BOND)=1137.845 E(ANGL)=364.879 | | E(DIHE)=3870.890 E(IMPR)=100.359 E(VDW )=3444.751 E(ELEC)=-44525.166 | | E(HARM)=0.000 E(CDIH)=5.452 E(NCS )=0.000 E(NOE )=41.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-35559.337 grad(E)=0.644 E(BOND)=1137.817 E(ANGL)=364.877 | | E(DIHE)=3870.894 E(IMPR)=100.385 E(VDW )=3444.816 E(ELEC)=-44525.233 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=41.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-35560.216 grad(E)=0.661 E(BOND)=1137.412 E(ANGL)=365.042 | | E(DIHE)=3870.945 E(IMPR)=100.355 E(VDW )=3446.509 E(ELEC)=-44527.606 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=41.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-35560.275 grad(E)=0.513 E(BOND)=1137.447 E(ANGL)=364.981 | | E(DIHE)=3870.933 E(IMPR)=100.209 E(VDW )=3446.167 E(ELEC)=-44527.134 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=41.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-35561.169 grad(E)=0.375 E(BOND)=1137.325 E(ANGL)=365.179 | | E(DIHE)=3870.877 E(IMPR)=100.085 E(VDW )=3446.992 E(ELEC)=-44528.813 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=41.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-35561.478 grad(E)=0.549 E(BOND)=1137.391 E(ANGL)=365.497 | | E(DIHE)=3870.824 E(IMPR)=100.227 E(VDW )=3447.851 E(ELEC)=-44530.530 | | E(HARM)=0.000 E(CDIH)=5.611 E(NCS )=0.000 E(NOE )=41.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-35562.028 grad(E)=0.923 E(BOND)=1137.075 E(ANGL)=365.959 | | E(DIHE)=3870.679 E(IMPR)=100.515 E(VDW )=3449.559 E(ELEC)=-44533.119 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=41.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-35562.258 grad(E)=0.566 E(BOND)=1137.117 E(ANGL)=365.755 | | E(DIHE)=3870.728 E(IMPR)=100.112 E(VDW )=3448.952 E(ELEC)=-44532.211 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=41.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-35563.257 grad(E)=0.407 E(BOND)=1136.630 E(ANGL)=365.685 | | E(DIHE)=3870.656 E(IMPR)=99.853 E(VDW )=3450.091 E(ELEC)=-44533.396 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=41.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-35563.342 grad(E)=0.520 E(BOND)=1136.520 E(ANGL)=365.708 | | E(DIHE)=3870.630 E(IMPR)=99.912 E(VDW )=3450.540 E(ELEC)=-44533.856 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=41.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-35564.322 grad(E)=0.505 E(BOND)=1136.533 E(ANGL)=365.220 | | E(DIHE)=3870.641 E(IMPR)=99.824 E(VDW )=3451.905 E(ELEC)=-44535.576 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=41.592 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-35564.327 grad(E)=0.542 E(BOND)=1136.549 E(ANGL)=365.193 | | E(DIHE)=3870.643 E(IMPR)=99.858 E(VDW )=3452.011 E(ELEC)=-44535.707 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=41.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-35565.313 grad(E)=0.488 E(BOND)=1137.315 E(ANGL)=364.717 | | E(DIHE)=3870.670 E(IMPR)=99.938 E(VDW )=3453.426 E(ELEC)=-44538.486 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=41.576 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-35565.313 grad(E)=0.489 E(BOND)=1137.317 E(ANGL)=364.717 | | E(DIHE)=3870.670 E(IMPR)=99.939 E(VDW )=3453.429 E(ELEC)=-44538.490 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=41.576 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-35566.336 grad(E)=0.375 E(BOND)=1138.318 E(ANGL)=364.785 | | E(DIHE)=3870.644 E(IMPR)=99.905 E(VDW )=3454.566 E(ELEC)=-44541.671 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=41.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-35566.420 grad(E)=0.483 E(BOND)=1138.790 E(ANGL)=364.869 | | E(DIHE)=3870.637 E(IMPR)=100.033 E(VDW )=3455.005 E(ELEC)=-44542.879 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=41.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-35567.229 grad(E)=0.745 E(BOND)=1139.550 E(ANGL)=365.103 | | E(DIHE)=3870.601 E(IMPR)=100.298 E(VDW )=3456.399 E(ELEC)=-44546.279 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=41.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-35567.285 grad(E)=0.587 E(BOND)=1139.349 E(ANGL)=365.024 | | E(DIHE)=3870.607 E(IMPR)=100.113 E(VDW )=3456.114 E(ELEC)=-44545.594 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=41.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-35568.130 grad(E)=0.483 E(BOND)=1139.620 E(ANGL)=365.103 | | E(DIHE)=3870.500 E(IMPR)=100.019 E(VDW )=3457.128 E(ELEC)=-44547.615 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=41.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-35568.130 grad(E)=0.472 E(BOND)=1139.610 E(ANGL)=365.098 | | E(DIHE)=3870.502 E(IMPR)=100.010 E(VDW )=3457.105 E(ELEC)=-44547.570 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=41.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-35568.914 grad(E)=0.374 E(BOND)=1139.343 E(ANGL)=364.898 | | E(DIHE)=3870.552 E(IMPR)=99.841 E(VDW )=3457.608 E(ELEC)=-44548.329 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=41.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-35569.095 grad(E)=0.553 E(BOND)=1139.252 E(ANGL)=364.815 | | E(DIHE)=3870.593 E(IMPR)=99.928 E(VDW )=3458.001 E(ELEC)=-44548.905 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=41.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-35569.697 grad(E)=0.686 E(BOND)=1139.034 E(ANGL)=364.803 | | E(DIHE)=3870.761 E(IMPR)=99.928 E(VDW )=3458.838 E(ELEC)=-44550.360 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=41.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-35569.797 grad(E)=0.475 E(BOND)=1139.046 E(ANGL)=364.777 | | E(DIHE)=3870.714 E(IMPR)=99.748 E(VDW )=3458.605 E(ELEC)=-44549.965 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=41.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-35570.540 grad(E)=0.339 E(BOND)=1138.944 E(ANGL)=364.919 | | E(DIHE)=3870.648 E(IMPR)=99.744 E(VDW )=3458.995 E(ELEC)=-44551.056 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=41.728 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-35570.715 grad(E)=0.474 E(BOND)=1138.979 E(ANGL)=365.098 | | E(DIHE)=3870.600 E(IMPR)=99.940 E(VDW )=3459.304 E(ELEC)=-44551.897 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=41.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-35571.458 grad(E)=0.579 E(BOND)=1138.671 E(ANGL)=365.202 | | E(DIHE)=3870.635 E(IMPR)=100.093 E(VDW )=3459.752 E(ELEC)=-44553.061 | | E(HARM)=0.000 E(CDIH)=5.484 E(NCS )=0.000 E(NOE )=41.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-35571.486 grad(E)=0.481 E(BOND)=1138.689 E(ANGL)=365.166 | | E(DIHE)=3870.629 E(IMPR)=99.978 E(VDW )=3459.678 E(ELEC)=-44552.877 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=41.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-35572.301 grad(E)=0.421 E(BOND)=1138.011 E(ANGL)=364.761 | | E(DIHE)=3870.714 E(IMPR)=100.031 E(VDW )=3459.812 E(ELEC)=-44552.913 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=41.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-35572.304 grad(E)=0.446 E(BOND)=1137.981 E(ANGL)=364.743 | | E(DIHE)=3870.719 E(IMPR)=100.061 E(VDW )=3459.821 E(ELEC)=-44552.915 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=41.752 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-35573.113 grad(E)=0.393 E(BOND)=1137.193 E(ANGL)=364.216 | | E(DIHE)=3870.768 E(IMPR)=100.130 E(VDW )=3459.770 E(ELEC)=-44552.496 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=41.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-35573.132 grad(E)=0.457 E(BOND)=1137.084 E(ANGL)=364.141 | | E(DIHE)=3870.778 E(IMPR)=100.210 E(VDW )=3459.763 E(ELEC)=-44552.419 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=41.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-35573.748 grad(E)=0.648 E(BOND)=1136.691 E(ANGL)=364.235 | | E(DIHE)=3870.818 E(IMPR)=100.380 E(VDW )=3459.591 E(ELEC)=-44552.714 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=41.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-35573.791 grad(E)=0.507 E(BOND)=1136.739 E(ANGL)=364.193 | | E(DIHE)=3870.809 E(IMPR)=100.236 E(VDW )=3459.623 E(ELEC)=-44552.654 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=41.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-35574.524 grad(E)=0.371 E(BOND)=1136.992 E(ANGL)=364.569 | | E(DIHE)=3870.889 E(IMPR)=100.038 E(VDW )=3459.435 E(ELEC)=-44553.655 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=41.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-35574.533 grad(E)=0.412 E(BOND)=1137.043 E(ANGL)=364.629 | | E(DIHE)=3870.899 E(IMPR)=100.060 E(VDW )=3459.412 E(ELEC)=-44553.781 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=41.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-35575.191 grad(E)=0.364 E(BOND)=1137.565 E(ANGL)=364.684 | | E(DIHE)=3870.920 E(IMPR)=99.990 E(VDW )=3459.222 E(ELEC)=-44554.776 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=41.688 | | 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= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-35575.276 grad(E)=0.508 E(BOND)=1137.900 E(ANGL)=364.755 | | E(DIHE)=3870.933 E(IMPR)=100.084 E(VDW )=3459.129 E(ELEC)=-44555.283 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=41.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-35575.763 grad(E)=0.587 E(BOND)=1138.747 E(ANGL)=364.544 | | E(DIHE)=3870.922 E(IMPR)=100.200 E(VDW )=3458.779 E(ELEC)=-44556.166 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=41.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-35575.828 grad(E)=0.417 E(BOND)=1138.498 E(ANGL)=364.577 | | E(DIHE)=3870.924 E(IMPR)=100.039 E(VDW )=3458.866 E(ELEC)=-44555.942 | | E(HARM)=0.000 E(CDIH)=5.513 E(NCS )=0.000 E(NOE )=41.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-35576.404 grad(E)=0.295 E(BOND)=1138.617 E(ANGL)=364.158 | | E(DIHE)=3870.978 E(IMPR)=99.969 E(VDW )=3458.629 E(ELEC)=-44555.944 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=41.698 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-35576.651 grad(E)=0.412 E(BOND)=1138.913 E(ANGL)=363.743 | | E(DIHE)=3871.046 E(IMPR)=100.067 E(VDW )=3458.353 E(ELEC)=-44555.942 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=41.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-35577.192 grad(E)=0.608 E(BOND)=1139.290 E(ANGL)=363.427 | | E(DIHE)=3871.122 E(IMPR)=100.285 E(VDW )=3457.798 E(ELEC)=-44556.286 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=41.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-35577.258 grad(E)=0.446 E(BOND)=1139.157 E(ANGL)=363.480 | | E(DIHE)=3871.102 E(IMPR)=100.104 E(VDW )=3457.932 E(ELEC)=-44556.202 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=41.697 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-35577.956 grad(E)=0.342 E(BOND)=1139.540 E(ANGL)=363.636 | | E(DIHE)=3871.190 E(IMPR)=99.913 E(VDW )=3457.467 E(ELEC)=-44556.929 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=41.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-35577.972 grad(E)=0.395 E(BOND)=1139.638 E(ANGL)=363.683 | | E(DIHE)=3871.207 E(IMPR)=99.933 E(VDW )=3457.387 E(ELEC)=-44557.056 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=41.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-35578.583 grad(E)=0.416 E(BOND)=1139.692 E(ANGL)=363.942 | | E(DIHE)=3871.234 E(IMPR)=100.022 E(VDW )=3456.825 E(ELEC)=-44557.579 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=41.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-35578.588 grad(E)=0.455 E(BOND)=1139.710 E(ANGL)=363.976 | | E(DIHE)=3871.237 E(IMPR)=100.063 E(VDW )=3456.771 E(ELEC)=-44557.630 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=41.650 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-35579.019 grad(E)=0.556 E(BOND)=1139.288 E(ANGL)=364.187 | | E(DIHE)=3871.242 E(IMPR)=100.340 E(VDW )=3456.086 E(ELEC)=-44557.428 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=41.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-35579.062 grad(E)=0.414 E(BOND)=1139.361 E(ANGL)=364.123 | | E(DIHE)=3871.240 E(IMPR)=100.179 E(VDW )=3456.242 E(ELEC)=-44557.475 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=41.621 | | 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 | ------------------------------------------------------------------------------- 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. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.390 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.250 E(NOE)= 3.132 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.738 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.278 E(NOE)= 3.875 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($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= 3.497 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.117 E(NOE)= 0.682 ========== spectrum 1 restraint 4 ========== set-i-atoms 15 LEU HA set-j-atoms 15 LEU HD21 15 LEU HD22 15 LEU HD23 R= 3.390 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.250 E(NOE)= 3.132 ========== spectrum 1 restraint 169 ========== set-i-atoms 80 THR HN set-j-atoms 80 THR HG21 80 THR HG22 80 THR HG23 R= 3.527 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.167 E(NOE)= 1.391 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.276 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.126 E(NOE)= 0.793 ========== spectrum 1 restraint 272 ========== set-i-atoms 99 THR HN set-j-atoms 99 THR HB R= 3.468 NOE= 0.00 (- 0.00/+ 3.34) Delta= -0.128 E(NOE)= 0.823 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.817 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.117 E(NOE)= 0.689 ========== spectrum 1 restraint 541 ========== set-i-atoms 146 THR HG21 146 THR HG22 146 THR HG23 set-j-atoms 147 PHE HE1 147 PHE HE2 R= 5.075 NOE= 0.00 (- 0.00/+ 4.94) Delta= -0.135 E(NOE)= 0.916 ========== spectrum 1 restraint 548 ========== set-i-atoms 99 THR HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.240 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.160 E(NOE)= 1.281 ========== spectrum 1 restraint 559 ========== set-i-atoms 126 MET HN set-j-atoms 126 MET HE1 126 MET HE2 126 MET HE3 R= 3.923 NOE= 0.00 (- 0.00/+ 3.82) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 566 ========== set-i-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 set-j-atoms 111 MET HE1 111 MET HE2 111 MET HE3 R= 3.382 NOE= 0.00 (- 0.00/+ 3.26) Delta= -0.122 E(NOE)= 0.742 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.947 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.157 E(NOE)= 1.237 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.519 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 641 ========== set-i-atoms 41 GLU HG1 set-j-atoms 42 ILE HN R= 4.383 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.163 E(NOE)= 1.328 ========== spectrum 1 restraint 750 ========== set-i-atoms 36 LEU HG set-j-atoms 38 ARG HN R= 4.377 NOE= 0.00 (- 0.00/+ 4.25) Delta= -0.127 E(NOE)= 0.808 ========== spectrum 1 restraint 965 ========== set-i-atoms 54 ARG HD1 set-j-atoms 130 TRP HE1 R= 5.628 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.128 E(NOE)= 0.816 ========== spectrum 1 restraint 1047 ========== set-i-atoms 133 GLU HB1 set-j-atoms 134 GLU HN R= 4.008 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.082 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.162 E(NOE)= 1.315 ========== spectrum 1 restraint 1124 ========== set-i-atoms 132 PHE HN set-j-atoms 132 PHE HD1 132 PHE HD2 R= 3.738 NOE= 0.00 (- 0.00/+ 3.46) Delta= -0.278 E(NOE)= 3.875 ========== spectrum 1 restraint 1352 ========== set-i-atoms 34 VAL HN set-j-atoms 36 LEU HD11 36 LEU HD12 36 LEU HD13 36 LEU HD21 36 LEU HD22 36 LEU HD23 R= 5.468 NOE= 0.00 (- 0.00/+ 5.28) Delta= -0.188 E(NOE)= 1.770 ========== 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= 4.115 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.125 E(NOE)= 0.781 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.315 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.105 E(NOE)= 0.554 ========== spectrum 1 restraint 1727 ========== set-i-atoms 100 VAL HN set-j-atoms 114 LYS HD1 114 LYS HD2 R= 5.448 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.539 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.139 E(NOE)= 0.971 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.875 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.145 E(NOE)= 1.056 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 24 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(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 $RMS_NOE set to 0.204575E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.700 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.700339 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 15 N | 15 CA ) 1.393 1.458 -0.065 1.048 250.000 ( 41 C | 42 N ) 1.267 1.329 -0.062 0.970 250.000 ( 132 N | 132 CA ) 1.400 1.458 -0.058 0.831 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.191895E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 15 HN | 15 N | 15 CA ) 113.895 119.237 -5.342 0.435 50.000 ( 15 CG | 15 CD2 | 15 HD23) 101.815 109.473 -7.658 0.893 50.000 ( 44 CB | 44 OG | 44 HG ) 103.690 109.497 -5.807 0.514 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.128 120.002 -5.873 0.525 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 114.792 120.002 -5.210 0.413 50.000 ( 68 CE | 68 NZ | 68 HZ1 ) 115.816 109.469 6.347 0.613 50.000 ( 80 HN | 80 N | 80 CA ) 113.500 119.237 -5.736 0.501 50.000 ( 80 CB | 80 OG1 | 80 HG1 ) 101.509 109.500 -7.991 0.973 50.000 ( 79 C | 80 N | 80 HN ) 124.372 119.249 5.123 0.400 50.000 ( 86 CA | 86 CB | 86 CG ) 117.883 112.595 5.288 2.130 250.000 ( 92 N | 92 CA | 92 C ) 119.567 112.500 7.067 3.803 250.000 ( 114 CE | 114 NZ | 114 HZ2 ) 114.626 109.469 5.156 0.405 50.000 ( 130 N | 130 CA | 130 C ) 104.417 111.140 -6.722 3.441 250.000 ( 132 HN | 132 N | 132 CA ) 113.360 119.237 -5.877 0.526 50.000 ( 132 CG | 132 CD1 | 132 HD1 ) 113.485 119.454 -5.969 0.543 50.000 ( 132 HD1 | 132 CD1 | 132 CE1 ) 125.423 119.943 5.480 0.457 50.000 ( 133 CA | 133 CB | 133 HB1 ) 104.176 109.283 -5.107 0.397 50.000 ( 133 C | 134 N | 134 HN ) 113.955 119.249 -5.294 0.427 50.000 ( 137 CB | 137 CG | 137 HG1 ) 103.267 108.724 -5.456 0.453 50.000 ( 170 HH11| 170 NH1 | 170 HH12) 114.952 120.002 -5.049 0.388 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 20 RMS deviation= 1.023 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.02268 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 20.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 170.346 180.000 9.654 2.839 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.850 180.000 -6.150 1.152 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -174.368 180.000 -5.632 0.966 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.949 180.000 5.051 0.777 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -173.674 180.000 -6.326 1.219 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) -173.147 180.000 -6.853 1.431 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 171.824 180.000 8.176 2.036 100.000 0 ( 41 CA | 41 C | 42 N | 42 CA ) -174.512 180.000 -5.488 0.917 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 172.445 180.000 7.555 1.739 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.268 180.000 -5.732 1.001 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -170.403 180.000 -9.597 2.806 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 171.691 180.000 8.309 2.103 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -173.235 180.000 -6.765 1.394 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 174.348 180.000 5.652 0.973 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -172.739 180.000 -7.261 1.606 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -168.286 180.000 -11.714 4.180 100.000 0 ( 106 CA | 106 C | 107 N | 107 CA ) 173.945 180.000 6.055 1.117 100.000 0 ( 108 CA | 108 C | 109 N | 109 CA ) -173.930 180.000 -6.070 1.122 100.000 0 ( 113 CA | 113 C | 114 N | 114 CA ) 172.642 180.000 7.358 1.649 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.873 180.000 -8.127 2.012 100.000 0 ( 120 CA | 120 C | 121 N | 121 CA ) -170.466 180.000 -9.534 2.769 100.000 0 ( 121 CA | 121 C | 122 N | 122 CA ) 174.269 180.000 5.731 1.001 100.000 0 ( 128 CA | 128 C | 129 N | 129 CA ) -172.592 180.000 -7.408 1.672 100.000 0 ( 130 CA | 130 C | 131 N | 131 CA ) -171.815 180.000 -8.185 2.041 100.000 0 ( 133 CA | 133 C | 134 N | 134 CA ) 172.240 180.000 7.760 1.834 100.000 0 ( 136 CA | 136 C | 137 N | 137 CA ) 174.587 180.000 5.413 0.893 100.000 0 ( 140 CA | 140 C | 141 N | 141 CA ) -174.859 180.000 -5.141 0.805 100.000 0 ( 146 CA | 146 C | 147 N | 147 CA ) -171.284 180.000 -8.716 2.314 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 28 RMS deviation= 1.328 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.32771 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 28.0000 (real) X-PLOR> X-PLOR> if ($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 9382 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 9382 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 261368 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-5751.003 grad(E)=2.691 E(BOND)=82.397 E(ANGL)=277.617 | | E(DIHE)=774.248 E(IMPR)=100.179 E(VDW )=-695.841 E(ELEC)=-6336.872 | | E(HARM)=0.000 E(CDIH)=5.648 E(NCS )=0.000 E(NOE )=41.621 | | 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 | ------------------------------------------------------------------------------- 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 9382 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_5.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= 9382 current= 0 HEAP: maximum use= 3539001 current use= 822672 X-PLOR: total CPU time= 1827.5900 s X-PLOR: entry time at 11:31:15 4-Feb-06 X-PLOR: exit time at 12:01:44 4-Feb-06