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 11:32:26 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_15.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_15.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_15.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_15.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_15.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -4522.87 COOR>REMARK E-NOE_restraints: 38.5661 COOR>REMARK E-CDIH_restraints: 8.55568 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.969247E-02 COOR>REMARK RMS-CDIH_restraints: 0.861994 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 4 19 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 4-Feb-06 11:32:59 created by user: COOR>ATOM 1 HA1 GLY 1 30.848 -18.357 1.724 1.00 37.30 COOR>ATOM 2 HA2 GLY 1 29.305 -18.921 2.349 1.00 37.30 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 39.768000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -62.360000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.706000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.410000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.210000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.383000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2794(MAXA= 36000) NBOND= 2828(MAXB= 36000) NTHETA= 5113(MAXT= 36000) NGRP= 175(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3260(MAXB= 36000) NTHETA= 5329(MAXT= 36000) NGRP= 391(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2920(MAXA= 36000) NBOND= 2912(MAXB= 36000) NTHETA= 5155(MAXT= 36000) NGRP= 217(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3568(MAXA= 36000) NBOND= 3344(MAXB= 36000) NTHETA= 5371(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2989(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 5178(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2989(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 5178(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2989(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 5178(MAXT= 36000) NGRP= 240(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3390(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3022(MAXB= 36000) NTHETA= 5210(MAXT= 36000) NGRP= 272(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3454(MAXB= 36000) NTHETA= 5426(MAXT= 36000) NGRP= 488(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3160(MAXA= 36000) NBOND= 3072(MAXB= 36000) NTHETA= 5235(MAXT= 36000) NGRP= 297(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3808(MAXA= 36000) NBOND= 3504(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 513(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 5274(MAXT= 36000) NGRP= 336(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 5490(MAXT= 36000) NGRP= 552(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 5306(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 5522(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 5306(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 5522(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 3214(MAXB= 36000) NTHETA= 5306(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3646(MAXB= 36000) NTHETA= 5522(MAXT= 36000) NGRP= 584(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3499(MAXA= 36000) NBOND= 3298(MAXB= 36000) NTHETA= 5348(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4147(MAXA= 36000) NBOND= 3730(MAXB= 36000) NTHETA= 5564(MAXT= 36000) NGRP= 626(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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= 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= 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= 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= 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= 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= 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= 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= 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= 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= 3658(MAXA= 36000) NBOND= 3404(MAXB= 36000) NTHETA= 5401(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4306(MAXA= 36000) NBOND= 3836(MAXB= 36000) NTHETA= 5617(MAXT= 36000) NGRP= 679(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3817(MAXA= 36000) NBOND= 3510(MAXB= 36000) NTHETA= 5454(MAXT= 36000) NGRP= 516(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4465(MAXA= 36000) NBOND= 3942(MAXB= 36000) NTHETA= 5670(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3962(MAXB= 36000) NTHETA= 5680(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3847(MAXA= 36000) NBOND= 3530(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 526(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4495(MAXA= 36000) NBOND= 3962(MAXB= 36000) NTHETA= 5680(MAXT= 36000) NGRP= 742(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3886(MAXA= 36000) NBOND= 3556(MAXB= 36000) NTHETA= 5477(MAXT= 36000) NGRP= 539(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4534(MAXA= 36000) NBOND= 3988(MAXB= 36000) NTHETA= 5693(MAXT= 36000) NGRP= 755(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4096(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 5547(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4744(MAXA= 36000) NBOND= 4128(MAXB= 36000) NTHETA= 5763(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3792(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4224(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 873(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3798(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 4230(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4249(MAXA= 36000) NBOND= 3798(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4897(MAXA= 36000) NBOND= 4230(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3858(MAXB= 36000) NTHETA= 5628(MAXT= 36000) NGRP= 690(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4987(MAXA= 36000) NBOND= 4290(MAXB= 36000) NTHETA= 5844(MAXT= 36000) NGRP= 906(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4576(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 769(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5224(MAXA= 36000) NBOND= 4448(MAXB= 36000) NTHETA= 5923(MAXT= 36000) NGRP= 985(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 4074(MAXB= 36000) NTHETA= 5736(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4506(MAXB= 36000) NTHETA= 5952(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4663(MAXA= 36000) NBOND= 4074(MAXB= 36000) NTHETA= 5736(MAXT= 36000) NGRP= 798(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5311(MAXA= 36000) NBOND= 4506(MAXB= 36000) NTHETA= 5952(MAXT= 36000) NGRP= 1014(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4834(MAXA= 36000) NBOND= 4188(MAXB= 36000) NTHETA= 5793(MAXT= 36000) NGRP= 855(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4620(MAXB= 36000) NTHETA= 6009(MAXT= 36000) NGRP= 1071(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5017(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 5854(MAXT= 36000) NGRP= 916(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5665(MAXA= 36000) NBOND= 4742(MAXB= 36000) NTHETA= 6070(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5227(MAXA= 36000) NBOND= 4450(MAXB= 36000) NTHETA= 5924(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5875(MAXA= 36000) NBOND= 4882(MAXB= 36000) NTHETA= 6140(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5302(MAXA= 36000) NBOND= 4500(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5950(MAXA= 36000) NBOND= 4932(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5350(MAXA= 36000) NBOND= 4532(MAXB= 36000) NTHETA= 5965(MAXT= 36000) NGRP= 1027(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5998(MAXA= 36000) NBOND= 4964(MAXB= 36000) NTHETA= 6181(MAXT= 36000) NGRP= 1243(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 5884(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 6143(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5320(MAXB= 36000) NTHETA= 6359(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5884(MAXA= 36000) NBOND= 4888(MAXB= 36000) NTHETA= 6143(MAXT= 36000) NGRP= 1205(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6532(MAXA= 36000) NBOND= 5320(MAXB= 36000) NTHETA= 6359(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6613(MAXA= 36000) NBOND= 5374(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1448(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6613(MAXA= 36000) NBOND= 5374(MAXB= 36000) NTHETA= 6386(MAXT= 36000) NGRP= 1448(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6076(MAXA= 36000) NBOND= 5016(MAXB= 36000) NTHETA= 6207(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6724(MAXA= 36000) NBOND= 5448(MAXB= 36000) NTHETA= 6423(MAXT= 36000) NGRP= 1485(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6259(MAXA= 36000) NBOND= 5138(MAXB= 36000) NTHETA= 6268(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6907(MAXA= 36000) NBOND= 5570(MAXB= 36000) NTHETA= 6484(MAXT= 36000) NGRP= 1546(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 5186(MAXB= 36000) NTHETA= 6292(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5618(MAXB= 36000) NTHETA= 6508(MAXT= 36000) NGRP= 1570(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 5186(MAXB= 36000) NTHETA= 6292(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5618(MAXB= 36000) NTHETA= 6508(MAXT= 36000) NGRP= 1570(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5298(MAXB= 36000) NTHETA= 6348(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7147(MAXA= 36000) NBOND= 5730(MAXB= 36000) NTHETA= 6564(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6508(MAXA= 36000) NBOND= 5304(MAXB= 36000) NTHETA= 6351(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7156(MAXA= 36000) NBOND= 5736(MAXB= 36000) NTHETA= 6567(MAXT= 36000) NGRP= 1629(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5456(MAXB= 36000) NTHETA= 6427(MAXT= 36000) NGRP= 1489(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7384(MAXA= 36000) NBOND= 5888(MAXB= 36000) NTHETA= 6643(MAXT= 36000) NGRP= 1705(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6757(MAXA= 36000) NBOND= 5470(MAXB= 36000) NTHETA= 6434(MAXT= 36000) NGRP= 1496(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7405(MAXA= 36000) NBOND= 5902(MAXB= 36000) NTHETA= 6650(MAXT= 36000) NGRP= 1712(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6868(MAXA= 36000) NBOND= 5544(MAXB= 36000) NTHETA= 6471(MAXT= 36000) NGRP= 1533(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7516(MAXA= 36000) NBOND= 5976(MAXB= 36000) NTHETA= 6687(MAXT= 36000) NGRP= 1749(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7081(MAXA= 36000) NBOND= 5686(MAXB= 36000) NTHETA= 6542(MAXT= 36000) NGRP= 1604(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7729(MAXA= 36000) NBOND= 6118(MAXB= 36000) NTHETA= 6758(MAXT= 36000) NGRP= 1820(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7297(MAXA= 36000) NBOND= 5830(MAXB= 36000) NTHETA= 6614(MAXT= 36000) NGRP= 1676(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7945(MAXA= 36000) NBOND= 6262(MAXB= 36000) NTHETA= 6830(MAXT= 36000) NGRP= 1892(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5838(MAXB= 36000) NTHETA= 6618(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7957(MAXA= 36000) NBOND= 6270(MAXB= 36000) NTHETA= 6834(MAXT= 36000) NGRP= 1896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5838(MAXB= 36000) NTHETA= 6618(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7957(MAXA= 36000) NBOND= 6270(MAXB= 36000) NTHETA= 6834(MAXT= 36000) NGRP= 1896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5838(MAXB= 36000) NTHETA= 6618(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7957(MAXA= 36000) NBOND= 6270(MAXB= 36000) NTHETA= 6834(MAXT= 36000) NGRP= 1896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5838(MAXB= 36000) NTHETA= 6618(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7957(MAXA= 36000) NBOND= 6270(MAXB= 36000) NTHETA= 6834(MAXT= 36000) NGRP= 1896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5838(MAXB= 36000) NTHETA= 6618(MAXT= 36000) NGRP= 1680(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7957(MAXA= 36000) NBOND= 6270(MAXB= 36000) NTHETA= 6834(MAXT= 36000) NGRP= 1896(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7375(MAXA= 36000) NBOND= 5882(MAXB= 36000) NTHETA= 6640(MAXT= 36000) NGRP= 1702(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8023(MAXA= 36000) NBOND= 6314(MAXB= 36000) NTHETA= 6856(MAXT= 36000) NGRP= 1918(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7510(MAXA= 36000) NBOND= 5972(MAXB= 36000) NTHETA= 6685(MAXT= 36000) NGRP= 1747(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8158(MAXA= 36000) NBOND= 6404(MAXB= 36000) NTHETA= 6901(MAXT= 36000) NGRP= 1963(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7639(MAXA= 36000) NBOND= 6058(MAXB= 36000) NTHETA= 6728(MAXT= 36000) NGRP= 1790(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8287(MAXA= 36000) NBOND= 6490(MAXB= 36000) NTHETA= 6944(MAXT= 36000) NGRP= 2006(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7639(MAXA= 36000) NBOND= 6058(MAXB= 36000) NTHETA= 6728(MAXT= 36000) NGRP= 1790(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8287(MAXA= 36000) NBOND= 6490(MAXB= 36000) NTHETA= 6944(MAXT= 36000) NGRP= 2006(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7816(MAXA= 36000) NBOND= 6176(MAXB= 36000) NTHETA= 6787(MAXT= 36000) NGRP= 1849(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8464(MAXA= 36000) NBOND= 6608(MAXB= 36000) NTHETA= 7003(MAXT= 36000) NGRP= 2065(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8035(MAXA= 36000) NBOND= 6322(MAXB= 36000) NTHETA= 6860(MAXT= 36000) NGRP= 1922(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8683(MAXA= 36000) NBOND= 6754(MAXB= 36000) NTHETA= 7076(MAXT= 36000) NGRP= 2138(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8956(MAXA= 36000) NBOND= 6936(MAXB= 36000) NTHETA= 7167(MAXT= 36000) NGRP= 2229(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8308(MAXA= 36000) NBOND= 6504(MAXB= 36000) NTHETA= 6951(MAXT= 36000) NGRP= 2013(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8956(MAXA= 36000) NBOND= 6936(MAXB= 36000) NTHETA= 7167(MAXT= 36000) NGRP= 2229(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8428(MAXA= 36000) NBOND= 6584(MAXB= 36000) NTHETA= 6991(MAXT= 36000) NGRP= 2053(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9076(MAXA= 36000) NBOND= 7016(MAXB= 36000) NTHETA= 7207(MAXT= 36000) NGRP= 2269(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8626(MAXA= 36000) NBOND= 6716(MAXB= 36000) NTHETA= 7057(MAXT= 36000) NGRP= 2119(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9274(MAXA= 36000) NBOND= 7148(MAXB= 36000) NTHETA= 7273(MAXT= 36000) NGRP= 2335(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8761(MAXA= 36000) NBOND= 6806(MAXB= 36000) NTHETA= 7102(MAXT= 36000) NGRP= 2164(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9409(MAXA= 36000) NBOND= 7238(MAXB= 36000) NTHETA= 7318(MAXT= 36000) NGRP= 2380(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8806(MAXA= 36000) NBOND= 6836(MAXB= 36000) NTHETA= 7117(MAXT= 36000) NGRP= 2179(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9454(MAXA= 36000) NBOND= 7268(MAXB= 36000) NTHETA= 7333(MAXT= 36000) NGRP= 2395(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8821(MAXA= 36000) NBOND= 6846(MAXB= 36000) NTHETA= 7122(MAXT= 36000) NGRP= 2184(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9469(MAXA= 36000) NBOND= 7278(MAXB= 36000) NTHETA= 7338(MAXT= 36000) NGRP= 2400(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8821(MAXA= 36000) NBOND= 6846(MAXB= 36000) NTHETA= 7122(MAXT= 36000) NGRP= 2184(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9469(MAXA= 36000) NBOND= 7278(MAXB= 36000) NTHETA= 7338(MAXT= 36000) NGRP= 2400(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8827(MAXA= 36000) NBOND= 6850(MAXB= 36000) NTHETA= 7124(MAXT= 36000) NGRP= 2186(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9475(MAXA= 36000) NBOND= 7282(MAXB= 36000) NTHETA= 7340(MAXT= 36000) NGRP= 2402(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8932(MAXA= 36000) NBOND= 6920(MAXB= 36000) NTHETA= 7159(MAXT= 36000) NGRP= 2221(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9580(MAXA= 36000) NBOND= 7352(MAXB= 36000) NTHETA= 7375(MAXT= 36000) NGRP= 2437(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000) NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000) NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000) NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000) NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 9598(MAXA= 36000) NBOND= 7364(MAXB= 36000) NTHETA= 7381(MAXT= 36000) NGRP= 2443(MAXGRP= 36000) NPHI= 4293(MAXP= 60000) NIMPHI= 1491(MAXIMP= 24000) NDON= 326(MAXPAD= 10000) NACC= 265(MAXPAD= 10000) NNB= 984(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(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= 8950(MAXA= 36000) NBOND= 6932(MAXB= 36000) NTHETA= 7165(MAXT= 36000) NGRP= 2227(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 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 3 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 1 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN: 2 atoms have been selected out of 8950 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 8950 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -71 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -33 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -101 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 138 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 149 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -118 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 141 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -122 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -70 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -22 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -31 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -42 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -71 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -25 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 133 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -83 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 120 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -113 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 133 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -96 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 146 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -113 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 119 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 142 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -127 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 159 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -153 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 154 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -116 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 138 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 152 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -124 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 146 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -132 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 145 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -136 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 156 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -100 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 123 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -135 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 146 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -101 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 141 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -124 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -106 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 116 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -100 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 149 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -90 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 170 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -45 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -34 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -75 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -72 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -123 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 155 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 146 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -100 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -122 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 145 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -99 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 100 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 130 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 136 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -125 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 147 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -103 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -136 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 160 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -118 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 149 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -134 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 147 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -111 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 124 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -123 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 135 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -99 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 136 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 128 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -102 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 129 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 139 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 129 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -98 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 130 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 130 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 130 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 131 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 140 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 131 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 132 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 132 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 133 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 133 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 134 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 134 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 135 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 135 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 136 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 136 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 137 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 137 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -80 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 138 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -27 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 138 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -85 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 139 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -23 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 139 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 140 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 140 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 141 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 141 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 142 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 142 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 143 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 143 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 144 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 144 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 145 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 145 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 146 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 146 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 147 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 147 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 148 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 148 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 149 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 149 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 150 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 150 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 151 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 151 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 152 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 152 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 153 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 153 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8950 force-constant= 1 -71 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 154 and name n ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 154 and name ca ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 154 and name c ) SELRPN: 1 atoms have been selected out of 8950 SELRPN> (segi " " and resi 155 and name n ) SELRPN: 1 atoms have been selected out of 8950 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 6156 atoms have been selected out of 8950 SELRPN: 6156 atoms have been selected out of 8950 SELRPN: 6156 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 8950 SELRPN: 2794 atoms have been selected out of 8950 SELRPN: 2794 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 18468 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21822 exclusions, 7197 interactions(1-4) and 14625 GB exclusions NBONDS: found 864377 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18359.438 grad(E)=10.311 E(BOND)=2.988 E(ANGL)=4.976 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1388.857 E(ELEC)=-20983.264 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18453.099 grad(E)=9.226 E(BOND)=5.467 E(ANGL)=8.688 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1379.966 E(ELEC)=-21074.225 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-18755.856 grad(E)=7.556 E(BOND)=163.832 E(ANGL)=238.345 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1321.219 E(ELEC)=-21706.256 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-19044.301 grad(E)=5.707 E(BOND)=376.983 E(ANGL)=105.883 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1279.647 E(ELEC)=-22033.818 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19174.731 grad(E)=6.287 E(BOND)=790.029 E(ANGL)=21.056 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1232.440 E(ELEC)=-22445.262 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19581.816 grad(E)=5.575 E(BOND)=861.735 E(ANGL)=25.464 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1226.638 E(ELEC)=-22922.657 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-19838.762 grad(E)=8.361 E(BOND)=1387.443 E(ANGL)=61.383 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1244.131 E(ELEC)=-23758.724 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-20475.052 grad(E)=11.912 E(BOND)=1138.087 E(ANGL)=175.889 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1312.254 E(ELEC)=-24328.286 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20476.906 grad(E)=11.367 E(BOND)=1138.495 E(ANGL)=151.415 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1306.065 E(ELEC)=-24299.885 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-21166.712 grad(E)=8.895 E(BOND)=1063.066 E(ANGL)=136.766 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1371.092 E(ELEC)=-24964.641 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21167.068 grad(E)=8.740 E(BOND)=1059.656 E(ANGL)=128.202 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1368.529 E(ELEC)=-24950.460 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-21423.294 grad(E)=7.061 E(BOND)=631.281 E(ANGL)=94.988 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1350.144 E(ELEC)=-24726.712 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-21441.402 grad(E)=5.602 E(BOND)=694.638 E(ANGL)=56.673 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1353.123 E(ELEC)=-24772.842 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-21557.283 grad(E)=4.659 E(BOND)=550.028 E(ANGL)=28.077 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1347.546 E(ELEC)=-24709.939 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-21590.787 grad(E)=5.451 E(BOND)=456.234 E(ANGL)=35.945 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1343.398 E(ELEC)=-24653.368 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21693.146 grad(E)=6.172 E(BOND)=340.262 E(ANGL)=182.206 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1314.788 E(ELEC)=-24757.407 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-21700.101 grad(E)=5.331 E(BOND)=358.397 E(ANGL)=131.042 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1319.951 E(ELEC)=-24736.496 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21863.091 grad(E)=5.004 E(BOND)=285.496 E(ANGL)=124.006 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1308.354 E(ELEC)=-24807.952 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-22030.373 grad(E)=6.904 E(BOND)=296.195 E(ANGL)=127.513 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1301.273 E(ELEC)=-24982.359 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-22397.216 grad(E)=7.439 E(BOND)=528.990 E(ANGL)=80.250 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1264.059 E(ELEC)=-25497.521 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-22401.570 grad(E)=7.955 E(BOND)=575.730 E(ANGL)=92.964 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1263.255 E(ELEC)=-25560.524 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-22510.011 grad(E)=8.040 E(BOND)=1166.610 E(ANGL)=125.872 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1223.290 E(ELEC)=-26252.788 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-22621.146 grad(E)=4.795 E(BOND)=851.133 E(ANGL)=33.678 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1234.110 E(ELEC)=-25967.071 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-22690.483 grad(E)=4.353 E(BOND)=753.793 E(ANGL)=31.725 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1229.520 E(ELEC)=-25932.527 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-22740.603 grad(E)=5.141 E(BOND)=636.926 E(ANGL)=43.173 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1222.250 E(ELEC)=-25869.957 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 865026 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22825.155 grad(E)=6.439 E(BOND)=527.300 E(ANGL)=117.205 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1239.300 E(ELEC)=-25935.965 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-22834.130 grad(E)=5.391 E(BOND)=546.717 E(ANGL)=78.081 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1234.511 E(ELEC)=-25920.443 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-22964.716 grad(E)=5.395 E(BOND)=498.344 E(ANGL)=100.923 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1274.043 E(ELEC)=-26065.031 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-22986.505 grad(E)=6.283 E(BOND)=505.348 E(ANGL)=134.612 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1307.019 E(ELEC)=-26160.489 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-23082.153 grad(E)=6.000 E(BOND)=467.881 E(ANGL)=66.030 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1343.763 E(ELEC)=-26186.832 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-23095.600 grad(E)=4.812 E(BOND)=471.725 E(ANGL)=52.348 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1333.198 E(ELEC)=-26179.875 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-23174.292 grad(E)=4.358 E(BOND)=489.605 E(ANGL)=43.705 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1344.787 E(ELEC)=-26279.394 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-23280.965 grad(E)=5.703 E(BOND)=650.034 E(ANGL)=71.214 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1397.360 E(ELEC)=-26626.578 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 865467 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-23279.373 grad(E)=8.506 E(BOND)=981.914 E(ANGL)=164.960 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1506.272 E(ELEC)=-27159.523 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-23380.277 grad(E)=5.158 E(BOND)=777.500 E(ANGL)=63.335 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1444.150 E(ELEC)=-26892.268 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-23492.615 grad(E)=4.618 E(BOND)=655.168 E(ANGL)=41.024 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1469.340 E(ELEC)=-26885.152 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-23519.496 grad(E)=5.697 E(BOND)=590.040 E(ANGL)=52.065 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1490.906 E(ELEC)=-26879.512 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-23637.428 grad(E)=5.325 E(BOND)=531.960 E(ANGL)=83.691 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1549.349 E(ELEC)=-27029.433 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-23642.917 grad(E)=4.746 E(BOND)=532.206 E(ANGL)=63.502 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1538.261 E(ELEC)=-27003.891 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-23722.574 grad(E)=4.312 E(BOND)=449.902 E(ANGL)=68.576 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1521.577 E(ELEC)=-26989.634 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- 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 8950 X-PLOR> vector do (refx=x) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 3465 atoms have been selected out of 8950 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 8950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 8950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 8950 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 8950 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 8950 SELRPN: 0 atoms have been selected out of 8950 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26850 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 21822 exclusions, 7197 interactions(1-4) and 14625 GB exclusions NBONDS: found 865616 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 =-23722.574 grad(E)=4.312 E(BOND)=449.902 E(ANGL)=68.576 | | E(DIHE)=1179.864 E(IMPR)=0.019 E(VDW )=1521.577 E(ELEC)=-26989.634 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=38.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-23732.327 grad(E)=4.104 E(BOND)=450.633 E(ANGL)=67.517 | | E(DIHE)=1179.580 E(IMPR)=0.020 E(VDW )=1518.375 E(ELEC)=-26995.024 | | E(HARM)=0.001 E(CDIH)=8.158 E(NCS )=0.000 E(NOE )=38.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-23797.874 grad(E)=3.019 E(BOND)=472.979 E(ANGL)=62.917 | | E(DIHE)=1177.043 E(IMPR)=0.085 E(VDW )=1490.112 E(ELEC)=-27043.510 | | E(HARM)=0.147 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=37.047 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-23823.911 grad(E)=4.224 E(BOND)=533.059 E(ANGL)=68.477 | | E(DIHE)=1174.183 E(IMPR)=0.289 E(VDW )=1459.078 E(ELEC)=-27098.731 | | E(HARM)=0.602 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=35.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-23979.821 grad(E)=3.196 E(BOND)=580.601 E(ANGL)=75.230 | | E(DIHE)=1169.356 E(IMPR)=1.946 E(VDW )=1392.806 E(ELEC)=-27237.442 | | E(HARM)=2.557 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=31.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-24070.480 grad(E)=5.033 E(BOND)=746.922 E(ANGL)=111.132 | | E(DIHE)=1162.669 E(IMPR)=7.526 E(VDW )=1304.286 E(ELEC)=-27448.778 | | E(HARM)=9.220 E(CDIH)=11.285 E(NCS )=0.000 E(NOE )=25.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-24232.443 grad(E)=6.914 E(BOND)=843.425 E(ANGL)=215.941 | | E(DIHE)=1154.960 E(IMPR)=27.370 E(VDW )=1197.830 E(ELEC)=-27737.811 | | E(HARM)=31.960 E(CDIH)=15.295 E(NCS )=0.000 E(NOE )=18.586 | | 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= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-24253.982 grad(E)=4.987 E(BOND)=774.595 E(ANGL)=178.942 | | E(DIHE)=1156.666 E(IMPR)=21.105 E(VDW )=1221.619 E(ELEC)=-27664.440 | | E(HARM)=24.583 E(CDIH)=12.970 E(NCS )=0.000 E(NOE )=19.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-24433.134 grad(E)=4.170 E(BOND)=668.805 E(ANGL)=254.215 | | E(DIHE)=1149.863 E(IMPR)=39.464 E(VDW )=1163.043 E(ELEC)=-27781.263 | | E(HARM)=48.637 E(CDIH)=7.771 E(NCS )=0.000 E(NOE )=16.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-24433.142 grad(E)=4.196 E(BOND)=668.920 E(ANGL)=254.897 | | E(DIHE)=1149.824 E(IMPR)=39.604 E(VDW )=1162.719 E(ELEC)=-27782.021 | | E(HARM)=48.828 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=16.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-24551.431 grad(E)=3.916 E(BOND)=571.438 E(ANGL)=297.598 | | E(DIHE)=1145.962 E(IMPR)=50.426 E(VDW )=1128.046 E(ELEC)=-27831.670 | | E(HARM)=68.938 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=14.737 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-24551.723 grad(E)=3.735 E(BOND)=571.448 E(ANGL)=294.828 | | E(DIHE)=1146.135 E(IMPR)=49.872 E(VDW )=1129.523 E(ELEC)=-27829.342 | | E(HARM)=67.875 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=14.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-24656.408 grad(E)=3.204 E(BOND)=508.656 E(ANGL)=291.146 | | E(DIHE)=1145.257 E(IMPR)=53.585 E(VDW )=1108.605 E(ELEC)=-27863.034 | | E(HARM)=83.005 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=14.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-24658.044 grad(E)=3.598 E(BOND)=510.084 E(ANGL)=292.478 | | E(DIHE)=1145.174 E(IMPR)=54.185 E(VDW )=1105.935 E(ELEC)=-27867.779 | | E(HARM)=85.393 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=14.355 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-24743.799 grad(E)=3.737 E(BOND)=508.527 E(ANGL)=269.195 | | E(DIHE)=1143.685 E(IMPR)=54.302 E(VDW )=1093.875 E(ELEC)=-27933.341 | | E(HARM)=103.193 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=14.430 | | E(COUP)=0.000 E(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 =-24745.279 grad(E)=3.295 E(BOND)=500.297 E(ANGL)=269.781 | | E(DIHE)=1143.808 E(IMPR)=54.212 E(VDW )=1095.037 E(ELEC)=-27925.787 | | E(HARM)=100.916 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=14.391 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-24842.845 grad(E)=2.879 E(BOND)=512.266 E(ANGL)=251.214 | | E(DIHE)=1143.875 E(IMPR)=52.886 E(VDW )=1096.784 E(ELEC)=-28032.793 | | E(HARM)=114.897 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=14.777 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-24852.846 grad(E)=3.863 E(BOND)=539.344 E(ANGL)=250.065 | | E(DIHE)=1144.108 E(IMPR)=52.698 E(VDW )=1098.335 E(ELEC)=-28079.716 | | E(HARM)=121.872 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=15.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-24952.499 grad(E)=3.150 E(BOND)=590.728 E(ANGL)=230.645 | | E(DIHE)=1146.341 E(IMPR)=52.206 E(VDW )=1112.950 E(ELEC)=-28255.596 | | E(HARM)=146.405 E(CDIH)=7.171 E(NCS )=0.000 E(NOE )=16.652 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-24952.966 grad(E)=2.940 E(BOND)=582.468 E(ANGL)=230.564 | | E(DIHE)=1146.168 E(IMPR)=52.156 E(VDW )=1111.851 E(ELEC)=-28244.323 | | E(HARM)=144.665 E(CDIH)=6.955 E(NCS )=0.000 E(NOE )=16.528 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-25012.108 grad(E)=2.815 E(BOND)=610.264 E(ANGL)=217.649 | | E(DIHE)=1144.954 E(IMPR)=51.620 E(VDW )=1120.066 E(ELEC)=-28338.458 | | E(HARM)=159.571 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=17.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25012.131 grad(E)=2.872 E(BOND)=611.773 E(ANGL)=217.553 | | E(DIHE)=1144.930 E(IMPR)=51.616 E(VDW )=1120.251 E(ELEC)=-28340.371 | | E(HARM)=159.894 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=17.019 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-25085.157 grad(E)=2.512 E(BOND)=629.518 E(ANGL)=210.430 | | E(DIHE)=1142.588 E(IMPR)=51.863 E(VDW )=1125.998 E(ELEC)=-28442.106 | | E(HARM)=176.291 E(CDIH)=3.514 E(NCS )=0.000 E(NOE )=16.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-25093.490 grad(E)=3.401 E(BOND)=655.208 E(ANGL)=212.142 | | E(DIHE)=1141.569 E(IMPR)=52.200 E(VDW )=1129.369 E(ELEC)=-28489.816 | | E(HARM)=184.738 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=16.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-25187.308 grad(E)=2.809 E(BOND)=643.600 E(ANGL)=218.148 | | E(DIHE)=1138.277 E(IMPR)=54.040 E(VDW )=1139.321 E(ELEC)=-28615.295 | | E(HARM)=213.541 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=16.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 866039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-25188.875 grad(E)=3.196 E(BOND)=650.085 E(ANGL)=221.694 | | E(DIHE)=1137.863 E(IMPR)=54.417 E(VDW )=1141.144 E(ELEC)=-28633.738 | | E(HARM)=218.199 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=16.220 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-25255.294 grad(E)=3.426 E(BOND)=608.517 E(ANGL)=246.643 | | E(DIHE)=1132.893 E(IMPR)=57.012 E(VDW )=1151.182 E(ELEC)=-28725.288 | | E(HARM)=253.431 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=15.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-25258.182 grad(E)=2.794 E(BOND)=605.135 E(ANGL)=239.860 | | E(DIHE)=1133.638 E(IMPR)=56.483 E(VDW )=1149.123 E(ELEC)=-28709.752 | | E(HARM)=247.037 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=15.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-25318.035 grad(E)=2.424 E(BOND)=568.138 E(ANGL)=258.627 | | E(DIHE)=1130.314 E(IMPR)=58.335 E(VDW )=1156.435 E(ELEC)=-28777.988 | | E(HARM)=270.831 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=15.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25318.998 grad(E)=2.743 E(BOND)=568.505 E(ANGL)=262.558 | | E(DIHE)=1129.867 E(IMPR)=58.650 E(VDW )=1157.662 E(ELEC)=-28787.820 | | E(HARM)=274.473 E(CDIH)=1.645 E(NCS )=0.000 E(NOE )=15.462 | | 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= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-25380.731 grad(E)=2.750 E(BOND)=555.006 E(ANGL)=274.264 | | E(DIHE)=1126.547 E(IMPR)=61.412 E(VDW )=1169.974 E(ELEC)=-28887.795 | | E(HARM)=303.134 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=14.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25380.905 grad(E)=2.898 E(BOND)=556.676 E(ANGL)=275.451 | | E(DIHE)=1126.369 E(IMPR)=61.593 E(VDW )=1170.738 E(ELEC)=-28893.390 | | E(HARM)=304.836 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=14.652 | | 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= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-25449.869 grad(E)=2.695 E(BOND)=574.077 E(ANGL)=281.225 | | E(DIHE)=1121.588 E(IMPR)=65.758 E(VDW )=1179.458 E(ELEC)=-29029.908 | | E(HARM)=339.543 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=13.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25450.831 grad(E)=3.019 E(BOND)=582.161 E(ANGL)=283.573 | | E(DIHE)=1120.974 E(IMPR)=66.395 E(VDW )=1180.861 E(ELEC)=-29048.143 | | E(HARM)=344.481 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=13.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-25514.886 grad(E)=2.866 E(BOND)=638.443 E(ANGL)=305.600 | | E(DIHE)=1115.629 E(IMPR)=72.898 E(VDW )=1190.066 E(ELEC)=-29246.546 | | E(HARM)=389.556 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=13.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25515.395 grad(E)=2.639 E(BOND)=630.028 E(ANGL)=302.642 | | E(DIHE)=1116.049 E(IMPR)=72.311 E(VDW )=1189.152 E(ELEC)=-29230.335 | | E(HARM)=385.668 E(CDIH)=5.171 E(NCS )=0.000 E(NOE )=13.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-25557.862 grad(E)=2.806 E(BOND)=666.968 E(ANGL)=313.987 | | E(DIHE)=1113.575 E(IMPR)=76.517 E(VDW )=1201.085 E(ELEC)=-29364.020 | | E(HARM)=417.148 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=14.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-25558.428 grad(E)=2.521 E(BOND)=659.401 E(ANGL)=312.087 | | E(DIHE)=1113.817 E(IMPR)=76.054 E(VDW )=1199.770 E(ELEC)=-29350.230 | | E(HARM)=413.784 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=14.278 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-25605.104 grad(E)=2.143 E(BOND)=664.969 E(ANGL)=317.534 | | E(DIHE)=1111.222 E(IMPR)=79.053 E(VDW )=1207.310 E(ELEC)=-29442.255 | | E(HARM)=440.912 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=14.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25607.488 grad(E)=2.583 E(BOND)=674.517 E(ANGL)=320.811 | | E(DIHE)=1110.515 E(IMPR)=79.980 E(VDW )=1209.693 E(ELEC)=-29468.329 | | E(HARM)=448.932 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=14.623 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 26850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-26056.420 grad(E)=2.621 E(BOND)=674.517 E(ANGL)=320.811 | | E(DIHE)=1110.515 E(IMPR)=79.980 E(VDW )=1209.693 E(ELEC)=-29468.329 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=14.623 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-26065.545 grad(E)=2.186 E(BOND)=664.081 E(ANGL)=318.985 | | E(DIHE)=1110.499 E(IMPR)=79.859 E(VDW )=1209.940 E(ELEC)=-29465.237 | | E(HARM)=0.004 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=14.608 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-26084.969 grad(E)=1.825 E(BOND)=634.752 E(ANGL)=313.626 | | E(DIHE)=1110.432 E(IMPR)=79.316 E(VDW )=1211.169 E(ELEC)=-29450.677 | | E(HARM)=0.119 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=14.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-26105.814 grad(E)=1.319 E(BOND)=606.400 E(ANGL)=307.812 | | E(DIHE)=1110.351 E(IMPR)=78.544 E(VDW )=1213.105 E(ELEC)=-29438.215 | | E(HARM)=0.259 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=14.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-26112.917 grad(E)=1.897 E(BOND)=588.433 E(ANGL)=304.142 | | E(DIHE)=1110.298 E(IMPR)=77.848 E(VDW )=1215.151 E(ELEC)=-29425.694 | | E(HARM)=0.536 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=14.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-26144.982 grad(E)=1.831 E(BOND)=550.476 E(ANGL)=296.969 | | E(DIHE)=1110.526 E(IMPR)=76.426 E(VDW )=1220.838 E(ELEC)=-29419.811 | | E(HARM)=1.583 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=14.577 | | E(COUP)=0.000 E(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 =-26145.730 grad(E)=2.133 E(BOND)=547.058 E(ANGL)=296.844 | | E(DIHE)=1110.581 E(IMPR)=76.226 E(VDW )=1221.906 E(ELEC)=-29418.779 | | E(HARM)=1.855 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=14.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-26182.936 grad(E)=1.943 E(BOND)=536.478 E(ANGL)=296.723 | | E(DIHE)=1110.588 E(IMPR)=75.001 E(VDW )=1227.639 E(ELEC)=-29451.950 | | E(HARM)=4.483 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=15.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-26183.695 grad(E)=2.229 E(BOND)=538.018 E(ANGL)=298.256 | | E(DIHE)=1110.605 E(IMPR)=74.870 E(VDW )=1228.674 E(ELEC)=-29457.420 | | E(HARM)=5.059 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=15.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-26227.362 grad(E)=2.005 E(BOND)=565.720 E(ANGL)=300.454 | | E(DIHE)=1109.971 E(IMPR)=74.765 E(VDW )=1238.394 E(ELEC)=-29544.925 | | E(HARM)=10.365 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=15.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 866835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-26228.341 grad(E)=2.319 E(BOND)=574.926 E(ANGL)=302.339 | | E(DIHE)=1109.876 E(IMPR)=74.829 E(VDW )=1240.221 E(ELEC)=-29560.155 | | E(HARM)=11.521 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=15.974 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-26272.665 grad(E)=2.443 E(BOND)=631.454 E(ANGL)=305.829 | | E(DIHE)=1108.898 E(IMPR)=75.810 E(VDW )=1258.693 E(ELEC)=-29692.513 | | E(HARM)=21.031 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=16.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-26272.665 grad(E)=2.434 E(BOND)=631.114 E(ANGL)=305.790 | | E(DIHE)=1108.902 E(IMPR)=75.805 E(VDW )=1258.620 E(ELEC)=-29692.013 | | E(HARM)=20.989 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=16.462 | | 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= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-26321.335 grad(E)=2.428 E(BOND)=685.604 E(ANGL)=307.767 | | E(DIHE)=1106.909 E(IMPR)=77.761 E(VDW )=1276.962 E(ELEC)=-29827.956 | | E(HARM)=33.699 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=16.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-26321.752 grad(E)=2.663 E(BOND)=694.619 E(ANGL)=308.694 | | E(DIHE)=1106.710 E(IMPR)=77.983 E(VDW )=1278.945 E(ELEC)=-29841.901 | | E(HARM)=35.210 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=16.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-26386.901 grad(E)=2.304 E(BOND)=708.024 E(ANGL)=311.366 | | E(DIHE)=1103.176 E(IMPR)=80.724 E(VDW )=1297.720 E(ELEC)=-29959.155 | | E(HARM)=53.279 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=15.778 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26394.136 grad(E)=3.116 E(BOND)=729.427 E(ANGL)=317.200 | | E(DIHE)=1101.582 E(IMPR)=82.164 E(VDW )=1307.322 E(ELEC)=-30014.100 | | E(HARM)=63.250 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=15.624 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-26474.044 grad(E)=2.755 E(BOND)=695.908 E(ANGL)=335.411 | | E(DIHE)=1097.554 E(IMPR)=87.338 E(VDW )=1333.908 E(ELEC)=-30143.640 | | E(HARM)=99.034 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=15.029 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-26475.022 grad(E)=3.062 E(BOND)=697.821 E(ANGL)=339.344 | | E(DIHE)=1097.076 E(IMPR)=88.066 E(VDW )=1337.681 E(ELEC)=-30159.953 | | E(HARM)=104.134 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=14.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-26523.787 grad(E)=3.643 E(BOND)=655.843 E(ANGL)=374.940 | | E(DIHE)=1091.709 E(IMPR)=95.118 E(VDW )=1363.217 E(ELEC)=-30277.597 | | E(HARM)=151.126 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=14.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-26531.739 grad(E)=2.525 E(BOND)=651.783 E(ANGL)=362.058 | | E(DIHE)=1093.118 E(IMPR)=93.022 E(VDW )=1355.452 E(ELEC)=-30245.211 | | E(HARM)=137.286 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=14.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-26580.275 grad(E)=2.027 E(BOND)=606.651 E(ANGL)=367.161 | | E(DIHE)=1090.020 E(IMPR)=95.311 E(VDW )=1366.201 E(ELEC)=-30283.629 | | E(HARM)=160.659 E(CDIH)=3.550 E(NCS )=0.000 E(NOE )=13.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26584.008 grad(E)=2.588 E(BOND)=600.233 E(ANGL)=371.041 | | E(DIHE)=1088.942 E(IMPR)=96.263 E(VDW )=1370.368 E(ELEC)=-30297.624 | | E(HARM)=169.680 E(CDIH)=3.426 E(NCS )=0.000 E(NOE )=13.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-26632.712 grad(E)=2.651 E(BOND)=577.622 E(ANGL)=376.595 | | E(DIHE)=1086.558 E(IMPR)=99.231 E(VDW )=1384.306 E(ELEC)=-30376.399 | | E(HARM)=203.839 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=13.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-26632.945 grad(E)=2.472 E(BOND)=576.641 E(ANGL)=375.653 | | E(DIHE)=1086.706 E(IMPR)=99.007 E(VDW )=1383.320 E(ELEC)=-30371.266 | | E(HARM)=201.490 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=13.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-26682.901 grad(E)=2.231 E(BOND)=585.868 E(ANGL)=380.424 | | E(DIHE)=1084.036 E(IMPR)=101.208 E(VDW )=1393.755 E(ELEC)=-30475.535 | | E(HARM)=231.906 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=13.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-26683.741 grad(E)=2.530 E(BOND)=591.679 E(ANGL)=382.597 | | E(DIHE)=1083.653 E(IMPR)=101.596 E(VDW )=1395.511 E(ELEC)=-30491.054 | | E(HARM)=236.706 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=13.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 868157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-26726.666 grad(E)=2.643 E(BOND)=638.710 E(ANGL)=383.289 | | E(DIHE)=1080.166 E(IMPR)=102.585 E(VDW )=1408.218 E(ELEC)=-30629.195 | | E(HARM)=272.909 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=13.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-26727.773 grad(E)=2.262 E(BOND)=627.292 E(ANGL)=381.825 | | E(DIHE)=1080.630 E(IMPR)=102.396 E(VDW )=1406.296 E(ELEC)=-30610.228 | | E(HARM)=267.697 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=13.523 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-26765.429 grad(E)=1.970 E(BOND)=670.922 E(ANGL)=375.380 | | E(DIHE)=1079.362 E(IMPR)=101.617 E(VDW )=1412.103 E(ELEC)=-30712.270 | | E(HARM)=290.774 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=13.804 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-26765.651 grad(E)=2.120 E(BOND)=676.716 E(ANGL)=375.280 | | E(DIHE)=1079.261 E(IMPR)=101.575 E(VDW )=1412.648 E(ELEC)=-30720.731 | | E(HARM)=292.770 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=13.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-26803.080 grad(E)=2.064 E(BOND)=701.211 E(ANGL)=364.832 | | E(DIHE)=1078.012 E(IMPR)=99.715 E(VDW )=1416.797 E(ELEC)=-30793.627 | | E(HARM)=313.324 E(CDIH)=2.560 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-26803.704 grad(E)=2.341 E(BOND)=708.375 E(ANGL)=364.157 | | E(DIHE)=1077.839 E(IMPR)=99.496 E(VDW )=1417.513 E(ELEC)=-30804.358 | | E(HARM)=316.495 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=14.147 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-26846.670 grad(E)=2.143 E(BOND)=697.767 E(ANGL)=350.945 | | E(DIHE)=1076.129 E(IMPR)=97.649 E(VDW )=1424.940 E(ELEC)=-30851.983 | | E(HARM)=339.971 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=14.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-26847.314 grad(E)=2.413 E(BOND)=699.701 E(ANGL)=350.239 | | E(DIHE)=1075.908 E(IMPR)=97.475 E(VDW )=1426.107 E(ELEC)=-30858.582 | | E(HARM)=343.412 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=14.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-26884.539 grad(E)=2.168 E(BOND)=649.465 E(ANGL)=344.154 | | E(DIHE)=1075.190 E(IMPR)=96.497 E(VDW )=1440.976 E(ELEC)=-30880.464 | | E(HARM)=370.420 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=15.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-26885.276 grad(E)=1.895 E(BOND)=652.030 E(ANGL)=343.844 | | E(DIHE)=1075.262 E(IMPR)=96.552 E(VDW )=1439.032 E(ELEC)=-30877.793 | | E(HARM)=366.950 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=15.115 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-26906.001 grad(E)=1.882 E(BOND)=622.531 E(ANGL)=341.882 | | E(DIHE)=1074.887 E(IMPR)=96.472 E(VDW )=1447.609 E(ELEC)=-30888.782 | | E(HARM)=380.026 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=15.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-26906.227 grad(E)=1.703 E(BOND)=623.615 E(ANGL)=341.739 | | E(DIHE)=1074.919 E(IMPR)=96.469 E(VDW )=1446.770 E(ELEC)=-30887.746 | | E(HARM)=378.754 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=15.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-26929.575 grad(E)=1.415 E(BOND)=615.812 E(ANGL)=340.684 | | E(DIHE)=1073.915 E(IMPR)=96.685 E(VDW )=1448.724 E(ELEC)=-30910.337 | | E(HARM)=386.683 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=15.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 8950 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 8950 atoms have been selected out of 8950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3465 atoms have been selected out of 8950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53976 -3.98692 -13.07619 velocity [A/ps] : -0.00179 0.01516 0.00325 ang. mom. [amu A/ps] : -22200.48609 -24213.15172 21204.69118 kin. ener. [Kcal/mol] : 0.13017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53976 -3.98692 -13.07619 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)=-24673.985 E(kin)=2642.272 temperature=99.043 | | Etotal =-27316.258 grad(E)=1.552 E(BOND)=615.812 E(ANGL)=340.684 | | E(DIHE)=1073.915 E(IMPR)=96.685 E(VDW )=1448.724 E(ELEC)=-30910.337 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=15.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 869189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-22191.765 E(kin)=2341.404 temperature=87.765 | | Etotal =-24533.169 grad(E)=16.178 E(BOND)=1464.299 E(ANGL)=936.120 | | E(DIHE)=1073.214 E(IMPR)=140.705 E(VDW )=1404.785 E(ELEC)=-30459.641 | | E(HARM)=882.755 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=18.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23127.872 E(kin)=2267.051 temperature=84.978 | | Etotal =-25394.923 grad(E)=13.291 E(BOND)=1144.231 E(ANGL)=770.611 | | E(DIHE)=1073.800 E(IMPR)=120.678 E(VDW )=1504.061 E(ELEC)=-30710.971 | | E(HARM)=675.355 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=21.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=788.043 E(kin)=271.865 temperature=10.191 | | Etotal =645.873 grad(E)=2.349 E(BOND)=150.387 E(ANGL)=136.133 | | E(DIHE)=1.092 E(IMPR)=13.136 E(VDW )=64.524 E(ELEC)=185.556 | | E(HARM)=303.441 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870194 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-22528.653 E(kin)=2684.256 temperature=100.617 | | Etotal =-25212.909 grad(E)=15.353 E(BOND)=1163.612 E(ANGL)=893.942 | | E(DIHE)=1069.103 E(IMPR)=149.624 E(VDW )=1595.041 E(ELEC)=-30903.639 | | E(HARM)=796.136 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=19.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22318.725 E(kin)=2735.822 temperature=102.550 | | Etotal =-25054.548 grad(E)=14.506 E(BOND)=1216.982 E(ANGL)=859.485 | | E(DIHE)=1069.996 E(IMPR)=147.877 E(VDW )=1505.970 E(ELEC)=-30745.287 | | E(HARM)=867.382 E(CDIH)=6.361 E(NCS )=0.000 E(NOE )=16.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.875 E(kin)=188.497 temperature=7.066 | | Etotal =218.553 grad(E)=1.553 E(BOND)=135.798 E(ANGL)=96.505 | | E(DIHE)=1.198 E(IMPR)=3.466 E(VDW )=46.380 E(ELEC)=145.765 | | E(HARM)=43.206 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=1.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22723.299 E(kin)=2501.436 temperature=93.764 | | Etotal =-25224.735 grad(E)=13.898 E(BOND)=1180.607 E(ANGL)=815.048 | | E(DIHE)=1071.898 E(IMPR)=134.278 E(VDW )=1505.016 E(ELEC)=-30728.129 | | E(HARM)=771.368 E(CDIH)=5.999 E(NCS )=0.000 E(NOE )=19.181 | | 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 100 steps ----------------------- | E(kin)+E(total)=693.469 E(kin)=331.146 temperature=12.413 | | Etotal =511.295 grad(E)=2.082 E(BOND)=147.824 E(ANGL)=126.085 | | E(DIHE)=2.221 E(IMPR)=16.650 E(VDW )=56.197 E(ELEC)=167.731 | | E(HARM)=237.045 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 869966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-22491.867 E(kin)=2801.827 temperature=105.024 | | Etotal =-25293.694 grad(E)=13.254 E(BOND)=1135.615 E(ANGL)=742.145 | | E(DIHE)=1079.751 E(IMPR)=138.751 E(VDW )=1434.377 E(ELEC)=-30684.790 | | E(HARM)=836.467 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=18.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22519.010 E(kin)=2665.155 temperature=99.901 | | Etotal =-25184.165 grad(E)=14.155 E(BOND)=1190.842 E(ANGL)=820.747 | | E(DIHE)=1074.287 E(IMPR)=141.149 E(VDW )=1516.329 E(ELEC)=-30763.638 | | E(HARM)=809.392 E(CDIH)=5.968 E(NCS )=0.000 E(NOE )=20.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.255 E(kin)=157.740 temperature=5.913 | | Etotal =151.863 grad(E)=1.330 E(BOND)=121.239 E(ANGL)=70.326 | | E(DIHE)=4.075 E(IMPR)=5.562 E(VDW )=56.764 E(ELEC)=67.750 | | E(HARM)=18.870 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=0.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22655.203 E(kin)=2556.009 temperature=95.809 | | Etotal =-25211.212 grad(E)=13.984 E(BOND)=1184.018 E(ANGL)=816.948 | | E(DIHE)=1072.695 E(IMPR)=136.568 E(VDW )=1508.787 E(ELEC)=-30739.966 | | E(HARM)=784.043 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=19.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=574.546 E(kin)=295.559 temperature=11.079 | | Etotal =427.007 grad(E)=1.869 E(BOND)=139.610 E(ANGL)=110.698 | | E(DIHE)=3.177 E(IMPR)=14.340 E(VDW )=56.638 E(ELEC)=143.408 | | E(HARM)=194.679 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=2.637 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 869812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22625.379 E(kin)=2587.147 temperature=96.977 | | Etotal =-25212.526 grad(E)=14.460 E(BOND)=1200.678 E(ANGL)=828.208 | | E(DIHE)=1081.498 E(IMPR)=136.682 E(VDW )=1568.372 E(ELEC)=-30861.893 | | E(HARM)=802.628 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=23.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22566.484 E(kin)=2688.093 temperature=100.761 | | Etotal =-25254.577 grad(E)=14.128 E(BOND)=1170.037 E(ANGL)=807.154 | | E(DIHE)=1081.341 E(IMPR)=138.652 E(VDW )=1513.318 E(ELEC)=-30812.172 | | E(HARM)=820.781 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=20.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.345 E(kin)=108.097 temperature=4.052 | | Etotal =103.533 grad(E)=0.734 E(BOND)=97.859 E(ANGL)=45.370 | | E(DIHE)=2.877 E(IMPR)=1.044 E(VDW )=58.728 E(ELEC)=94.869 | | E(HARM)=5.481 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=1.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22633.023 E(kin)=2589.030 temperature=97.047 | | Etotal =-25222.053 grad(E)=14.020 E(BOND)=1180.523 E(ANGL)=814.499 | | E(DIHE)=1074.856 E(IMPR)=137.089 E(VDW )=1509.920 E(ELEC)=-30758.017 | | E(HARM)=793.227 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=19.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=499.299 E(kin)=267.785 temperature=10.038 | | Etotal =373.877 grad(E)=1.661 E(BOND)=130.571 E(ANGL)=98.606 | | E(DIHE)=4.864 E(IMPR)=12.462 E(VDW )=57.202 E(ELEC)=136.573 | | E(HARM)=169.368 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=2.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53941 -3.98668 -13.07885 velocity [A/ps] : 0.03482 -0.01052 -0.00454 ang. mom. [amu A/ps] : 121490.44114 -52129.64567-120608.89586 kin. ener. [Kcal/mol] : 0.71874 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: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3465 atoms have been selected out of 8950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53941 -3.98668 -13.07885 velocity [A/ps] : -0.00111 0.00140 0.00535 ang. mom. [amu A/ps] : 103462.48585 -55776.41073 54436.74993 kin. ener. [Kcal/mol] : 0.01704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53941 -3.98668 -13.07885 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)=-20645.397 E(kin)=5369.757 temperature=201.280 | | Etotal =-26015.154 grad(E)=14.215 E(BOND)=1200.678 E(ANGL)=828.208 | | E(DIHE)=1081.498 E(IMPR)=136.682 E(VDW )=1568.372 E(ELEC)=-30861.893 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=23.389 | | 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 870479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17152.840 E(kin)=5009.224 temperature=187.766 | | Etotal =-22162.063 grad(E)=23.350 E(BOND)=2347.349 E(ANGL)=1484.549 | | E(DIHE)=1079.486 E(IMPR)=167.789 E(VDW )=1410.463 E(ELEC)=-30294.870 | | E(HARM)=1610.811 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=26.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18532.004 E(kin)=4764.805 temperature=178.604 | | Etotal =-23296.809 grad(E)=21.073 E(BOND)=1934.519 E(ANGL)=1316.944 | | E(DIHE)=1081.690 E(IMPR)=149.453 E(VDW )=1547.255 E(ELEC)=-30600.703 | | E(HARM)=1238.912 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=26.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1131.023 E(kin)=336.545 temperature=12.615 | | Etotal =951.525 grad(E)=1.896 E(BOND)=201.943 E(ANGL)=162.313 | | E(DIHE)=1.644 E(IMPR)=9.989 E(VDW )=101.194 E(ELEC)=241.685 | | E(HARM)=543.107 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=2.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17285.138 E(kin)=5358.489 temperature=200.858 | | Etotal =-22643.626 grad(E)=23.415 E(BOND)=2049.187 E(ANGL)=1528.316 | | E(DIHE)=1065.799 E(IMPR)=173.082 E(VDW )=1765.753 E(ELEC)=-30690.924 | | E(HARM)=1423.188 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=30.916 | | 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)=-17164.524 E(kin)=5369.360 temperature=201.265 | | Etotal =-22533.883 grad(E)=22.586 E(BOND)=2117.957 E(ANGL)=1461.143 | | E(DIHE)=1070.473 E(IMPR)=173.495 E(VDW )=1625.070 E(ELEC)=-30513.821 | | E(HARM)=1496.961 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=27.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.799 E(kin)=190.443 temperature=7.139 | | Etotal =197.861 grad(E)=1.101 E(BOND)=148.139 E(ANGL)=108.670 | | E(DIHE)=4.625 E(IMPR)=5.407 E(VDW )=112.216 E(ELEC)=164.138 | | E(HARM)=38.694 E(CDIH)=1.317 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 100 steps ----------------------------- | E(kin)+E(total)=-17848.264 E(kin)=5067.083 temperature=189.935 | | Etotal =-22915.346 grad(E)=21.829 E(BOND)=2026.238 E(ANGL)=1389.043 | | E(DIHE)=1076.082 E(IMPR)=161.474 E(VDW )=1586.162 E(ELEC)=-30557.262 | | E(HARM)=1367.936 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=26.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1053.013 E(kin)=407.599 temperature=15.278 | | Etotal =785.995 grad(E)=1.725 E(BOND)=199.438 E(ANGL)=155.807 | | E(DIHE)=6.596 E(IMPR)=14.457 E(VDW )=113.710 E(ELEC)=211.101 | | E(HARM)=406.053 E(CDIH)=2.043 E(NCS )=0.000 E(NOE )=2.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17202.531 E(kin)=5406.444 temperature=202.655 | | Etotal =-22608.975 grad(E)=22.087 E(BOND)=2011.097 E(ANGL)=1404.399 | | E(DIHE)=1072.498 E(IMPR)=153.862 E(VDW )=1530.157 E(ELEC)=-30310.430 | | E(HARM)=1491.792 E(CDIH)=12.116 E(NCS )=0.000 E(NOE )=25.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17308.512 E(kin)=5320.853 temperature=199.447 | | Etotal =-22629.365 grad(E)=22.388 E(BOND)=2079.640 E(ANGL)=1442.969 | | E(DIHE)=1065.491 E(IMPR)=157.898 E(VDW )=1614.236 E(ELEC)=-30457.295 | | E(HARM)=1429.221 E(CDIH)=9.661 E(NCS )=0.000 E(NOE )=28.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.853 E(kin)=159.488 temperature=5.978 | | Etotal =165.138 grad(E)=0.914 E(BOND)=140.175 E(ANGL)=82.389 | | E(DIHE)=3.077 E(IMPR)=7.278 E(VDW )=67.277 E(ELEC)=97.628 | | E(HARM)=48.980 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=1.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17668.346 E(kin)=5151.673 temperature=193.105 | | Etotal =-22820.019 grad(E)=22.016 E(BOND)=2044.039 E(ANGL)=1407.019 | | E(DIHE)=1072.551 E(IMPR)=160.282 E(VDW )=1595.520 E(ELEC)=-30523.939 | | E(HARM)=1388.365 E(CDIH)=8.674 E(NCS )=0.000 E(NOE )=27.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=897.049 E(kin)=365.442 temperature=13.698 | | Etotal =662.664 grad(E)=1.527 E(BOND)=183.577 E(ANGL)=138.176 | | E(DIHE)=7.555 E(IMPR)=12.643 E(VDW )=101.508 E(ELEC)=187.369 | | E(HARM)=333.996 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=2.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 869917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17366.919 E(kin)=5422.947 temperature=203.274 | | Etotal =-22789.866 grad(E)=21.741 E(BOND)=1997.856 E(ANGL)=1320.182 | | E(DIHE)=1087.661 E(IMPR)=159.854 E(VDW )=1626.956 E(ELEC)=-30407.407 | | E(HARM)=1386.040 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17297.023 E(kin)=5365.012 temperature=201.102 | | Etotal =-22662.035 grad(E)=22.428 E(BOND)=2075.449 E(ANGL)=1415.451 | | E(DIHE)=1079.405 E(IMPR)=158.152 E(VDW )=1572.882 E(ELEC)=-30409.977 | | E(HARM)=1407.796 E(CDIH)=10.349 E(NCS )=0.000 E(NOE )=28.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.160 E(kin)=120.816 temperature=4.529 | | Etotal =118.938 grad(E)=0.678 E(BOND)=111.640 E(ANGL)=59.950 | | E(DIHE)=4.789 E(IMPR)=3.167 E(VDW )=39.484 E(ELEC)=76.401 | | E(HARM)=39.441 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17575.516 E(kin)=5205.008 temperature=195.105 | | Etotal =-22780.523 grad(E)=22.119 E(BOND)=2051.891 E(ANGL)=1409.127 | | E(DIHE)=1074.265 E(IMPR)=159.749 E(VDW )=1589.861 E(ELEC)=-30495.449 | | E(HARM)=1393.223 E(CDIH)=9.093 E(NCS )=0.000 E(NOE )=27.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=793.586 E(kin)=335.177 temperature=12.564 | | Etotal =580.998 grad(E)=1.377 E(BOND)=169.045 E(ANGL)=123.415 | | E(DIHE)=7.573 E(IMPR)=11.101 E(VDW )=90.630 E(ELEC)=173.852 | | E(HARM)=290.043 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=2.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53955 -3.98868 -13.08021 velocity [A/ps] : -0.00252 -0.02220 -0.03948 ang. mom. [amu A/ps] : 48810.08150 -46310.89591 110805.17818 kin. ener. [Kcal/mol] : 1.10037 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: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3465 atoms have been selected out of 8950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53955 -3.98868 -13.08021 velocity [A/ps] : -0.00270 0.00036 -0.02449 ang. mom. [amu A/ps] : 211552.98038-152159.00481-170016.45884 kin. ener. [Kcal/mol] : 0.32480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53955 -3.98868 -13.08021 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)=-16233.125 E(kin)=7942.780 temperature=297.727 | | Etotal =-24175.906 grad(E)=21.298 E(BOND)=1997.856 E(ANGL)=1320.182 | | E(DIHE)=1087.661 E(IMPR)=159.854 E(VDW )=1626.956 E(ELEC)=-30407.407 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11720.150 E(kin)=7676.973 temperature=287.764 | | Etotal =-19397.123 grad(E)=29.236 E(BOND)=3224.901 E(ANGL)=2137.523 | | E(DIHE)=1075.496 E(IMPR)=194.673 E(VDW )=1448.256 E(ELEC)=-29740.493 | | E(HARM)=2216.158 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=31.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13534.195 E(kin)=7265.470 temperature=272.339 | | Etotal =-20799.664 grad(E)=27.189 E(BOND)=2797.412 E(ANGL)=1899.339 | | E(DIHE)=1082.316 E(IMPR)=172.085 E(VDW )=1586.231 E(ELEC)=-30106.955 | | E(HARM)=1728.826 E(CDIH)=12.124 E(NCS )=0.000 E(NOE )=28.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1478.654 E(kin)=399.925 temperature=14.991 | | Etotal =1258.574 grad(E)=1.828 E(BOND)=234.429 E(ANGL)=205.197 | | E(DIHE)=4.199 E(IMPR)=15.768 E(VDW )=113.216 E(ELEC)=283.098 | | E(HARM)=740.574 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=2.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11800.329 E(kin)=7985.715 temperature=299.337 | | Etotal =-19786.044 grad(E)=29.880 E(BOND)=3059.498 E(ANGL)=2244.059 | | E(DIHE)=1075.883 E(IMPR)=183.172 E(VDW )=1818.973 E(ELEC)=-30223.897 | | E(HARM)=1999.012 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=41.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11684.905 E(kin)=8028.004 temperature=300.922 | | Etotal =-19712.909 grad(E)=28.882 E(BOND)=3072.661 E(ANGL)=2114.069 | | E(DIHE)=1074.285 E(IMPR)=195.377 E(VDW )=1625.794 E(ELEC)=-29928.832 | | E(HARM)=2083.766 E(CDIH)=14.281 E(NCS )=0.000 E(NOE )=35.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.957 E(kin)=173.364 temperature=6.498 | | Etotal =182.904 grad(E)=0.950 E(BOND)=123.462 E(ANGL)=121.096 | | E(DIHE)=2.052 E(IMPR)=8.675 E(VDW )=99.504 E(ELEC)=167.635 | | E(HARM)=49.509 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=4.992 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12609.550 E(kin)=7646.737 temperature=286.630 | | Etotal =-20256.286 grad(E)=28.036 E(BOND)=2935.037 E(ANGL)=2006.704 | | E(DIHE)=1078.300 E(IMPR)=183.731 E(VDW )=1606.013 E(ELEC)=-30017.893 | | E(HARM)=1906.296 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=32.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1396.133 E(kin)=490.267 temperature=18.377 | | Etotal =1050.709 grad(E)=1.685 E(BOND)=232.466 E(ANGL)=199.780 | | E(DIHE)=5.201 E(IMPR)=17.250 E(VDW )=108.401 E(ELEC)=249.108 | | E(HARM)=554.027 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=5.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11831.373 E(kin)=7945.570 temperature=297.832 | | Etotal =-19776.943 grad(E)=28.571 E(BOND)=2986.535 E(ANGL)=2058.759 | | E(DIHE)=1107.509 E(IMPR)=168.263 E(VDW )=1546.389 E(ELEC)=-29736.634 | | E(HARM)=2044.664 E(CDIH)=10.454 E(NCS )=0.000 E(NOE )=37.119 | | 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)=-11882.511 E(kin)=8003.892 temperature=300.018 | | Etotal =-19886.403 grad(E)=28.660 E(BOND)=3018.653 E(ANGL)=2054.895 | | E(DIHE)=1087.617 E(IMPR)=178.119 E(VDW )=1661.728 E(ELEC)=-29912.224 | | E(HARM)=1978.719 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=34.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.781 E(kin)=158.778 temperature=5.952 | | Etotal =160.249 grad(E)=0.895 E(BOND)=108.000 E(ANGL)=102.480 | | E(DIHE)=7.426 E(IMPR)=7.636 E(VDW )=104.882 E(ELEC)=135.563 | | E(HARM)=34.862 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=4.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12367.204 E(kin)=7765.788 temperature=291.093 | | Etotal =-20132.992 grad(E)=28.244 E(BOND)=2962.909 E(ANGL)=2022.768 | | E(DIHE)=1081.406 E(IMPR)=181.860 E(VDW )=1624.585 E(ELEC)=-29982.670 | | E(HARM)=1930.437 E(CDIH)=12.691 E(NCS )=0.000 E(NOE )=33.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1190.487 E(kin)=443.837 temperature=16.637 | | Etotal =880.316 grad(E)=1.499 E(BOND)=203.639 E(ANGL)=175.000 | | E(DIHE)=7.463 E(IMPR)=14.994 E(VDW )=110.410 E(ELEC)=223.555 | | E(HARM)=454.094 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=4.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870796 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11888.237 E(kin)=8317.667 temperature=311.780 | | Etotal =-20205.904 grad(E)=27.296 E(BOND)=2849.563 E(ANGL)=1962.419 | | E(DIHE)=1108.028 E(IMPR)=182.196 E(VDW )=1646.472 E(ELEC)=-30015.719 | | E(HARM)=2003.527 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=44.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11850.094 E(kin)=8022.657 temperature=300.721 | | Etotal =-19872.752 grad(E)=28.635 E(BOND)=3028.431 E(ANGL)=2065.363 | | E(DIHE)=1106.236 E(IMPR)=178.974 E(VDW )=1588.038 E(ELEC)=-29916.170 | | E(HARM)=2024.445 E(CDIH)=12.972 E(NCS )=0.000 E(NOE )=38.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.100 E(kin)=128.834 temperature=4.829 | | Etotal =131.307 grad(E)=0.760 E(BOND)=107.797 E(ANGL)=83.536 | | E(DIHE)=5.302 E(IMPR)=5.143 E(VDW )=38.038 E(ELEC)=92.450 | | E(HARM)=19.355 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=4.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12237.926 E(kin)=7830.006 temperature=293.500 | | Etotal =-20067.932 grad(E)=28.342 E(BOND)=2979.289 E(ANGL)=2033.417 | | E(DIHE)=1087.614 E(IMPR)=181.139 E(VDW )=1615.448 E(ELEC)=-29966.045 | | E(HARM)=1953.939 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=34.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1055.080 E(kin)=405.296 temperature=15.192 | | Etotal =773.451 grad(E)=1.363 E(BOND)=186.579 E(ANGL)=158.283 | | E(DIHE)=12.822 E(IMPR)=13.296 E(VDW )=98.767 E(ELEC)=201.119 | | E(HARM)=395.476 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=5.523 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53959 -3.98744 -13.07786 velocity [A/ps] : -0.00391 0.01152 0.05575 ang. mom. [amu A/ps] : -86865.68468-107618.25855 40429.73753 kin. ener. [Kcal/mol] : 1.74144 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: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3465 atoms have been selected out of 8950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53959 -3.98744 -13.07786 velocity [A/ps] : 0.00054 0.00560 -0.02131 ang. mom. [amu A/ps] : -53494.87247 114103.34926 578779.10658 kin. ener. [Kcal/mol] : 0.25967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53959 -3.98744 -13.07786 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)=-11409.799 E(kin)=10799.632 temperature=404.814 | | Etotal =-22209.430 grad(E)=26.852 E(BOND)=2849.563 E(ANGL)=1962.419 | | E(DIHE)=1108.028 E(IMPR)=182.196 E(VDW )=1646.472 E(ELEC)=-30015.719 | | E(HARM)=0.000 E(CDIH)=13.303 E(NCS )=0.000 E(NOE )=44.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6159.517 E(kin)=10284.294 temperature=385.497 | | Etotal =-16443.811 grad(E)=34.367 E(BOND)=4063.624 E(ANGL)=2817.648 | | E(DIHE)=1112.391 E(IMPR)=220.816 E(VDW )=1363.608 E(ELEC)=-29072.263 | | E(HARM)=2995.896 E(CDIH)=16.941 E(NCS )=0.000 E(NOE )=37.528 | | 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)=-8435.699 E(kin)=9805.490 temperature=367.549 | | Etotal =-18241.189 grad(E)=31.915 E(BOND)=3609.679 E(ANGL)=2500.715 | | E(DIHE)=1111.099 E(IMPR)=196.496 E(VDW )=1576.921 E(ELEC)=-29567.848 | | E(HARM)=2273.361 E(CDIH)=17.149 E(NCS )=0.000 E(NOE )=41.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1775.275 E(kin)=428.130 temperature=16.048 | | Etotal =1598.897 grad(E)=1.664 E(BOND)=264.814 E(ANGL)=206.243 | | E(DIHE)=4.742 E(IMPR)=11.990 E(VDW )=184.476 E(ELEC)=376.614 | | E(HARM)=1002.985 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=3.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 872057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6325.592 E(kin)=10604.695 temperature=397.507 | | Etotal =-16930.287 grad(E)=34.244 E(BOND)=4016.586 E(ANGL)=2860.598 | | E(DIHE)=1087.283 E(IMPR)=213.565 E(VDW )=1818.961 E(ELEC)=-29645.813 | | E(HARM)=2652.402 E(CDIH)=16.992 E(NCS )=0.000 E(NOE )=49.138 | | 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)=-6216.287 E(kin)=10707.170 temperature=401.348 | | Etotal =-16923.457 grad(E)=33.757 E(BOND)=3958.879 E(ANGL)=2727.471 | | E(DIHE)=1102.507 E(IMPR)=213.337 E(VDW )=1567.745 E(ELEC)=-29209.415 | | E(HARM)=2658.102 E(CDIH)=19.133 E(NCS )=0.000 E(NOE )=38.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.336 E(kin)=154.281 temperature=5.783 | | Etotal =178.651 grad(E)=0.638 E(BOND)=124.645 E(ANGL)=104.211 | | E(DIHE)=5.741 E(IMPR)=3.523 E(VDW )=136.569 E(ELEC)=176.316 | | E(HARM)=98.579 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=6.757 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7325.993 E(kin)=10256.330 temperature=384.448 | | Etotal =-17582.323 grad(E)=32.836 E(BOND)=3784.279 E(ANGL)=2614.093 | | E(DIHE)=1106.803 E(IMPR)=204.916 E(VDW )=1572.333 E(ELEC)=-29388.631 | | E(HARM)=2465.732 E(CDIH)=18.141 E(NCS )=0.000 E(NOE )=40.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1676.986 E(kin)=553.900 temperature=20.762 | | Etotal =1314.647 grad(E)=1.561 E(BOND)=270.770 E(ANGL)=198.878 | | E(DIHE)=6.795 E(IMPR)=12.206 E(VDW )=162.364 E(ELEC)=344.357 | | E(HARM)=738.143 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=5.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 871319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6403.749 E(kin)=10566.654 temperature=396.081 | | Etotal =-16970.403 grad(E)=33.581 E(BOND)=3943.083 E(ANGL)=2701.686 | | E(DIHE)=1092.944 E(IMPR)=195.893 E(VDW )=1510.737 E(ELEC)=-29029.258 | | E(HARM)=2554.209 E(CDIH)=20.227 E(NCS )=0.000 E(NOE )=40.076 | | 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)=-6373.497 E(kin)=10681.114 temperature=400.371 | | Etotal =-17054.611 grad(E)=33.612 E(BOND)=3918.347 E(ANGL)=2701.624 | | E(DIHE)=1095.062 E(IMPR)=198.001 E(VDW )=1656.856 E(ELEC)=-29288.263 | | E(HARM)=2599.731 E(CDIH)=17.793 E(NCS )=0.000 E(NOE )=46.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.712 E(kin)=125.709 temperature=4.712 | | Etotal =126.683 grad(E)=0.538 E(BOND)=102.646 E(ANGL)=79.624 | | E(DIHE)=3.900 E(IMPR)=5.443 E(VDW )=109.564 E(ELEC)=153.888 | | E(HARM)=44.846 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=5.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7008.494 E(kin)=10397.925 temperature=389.756 | | Etotal =-17406.419 grad(E)=33.095 E(BOND)=3828.968 E(ANGL)=2643.270 | | E(DIHE)=1102.889 E(IMPR)=202.611 E(VDW )=1600.507 E(ELEC)=-29355.175 | | E(HARM)=2510.398 E(CDIH)=18.025 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1441.177 E(kin)=499.903 temperature=18.738 | | Etotal =1104.279 grad(E)=1.362 E(BOND)=237.453 E(ANGL)=173.736 | | E(DIHE)=8.154 E(IMPR)=10.947 E(VDW )=152.197 E(ELEC)=298.642 | | E(HARM)=606.545 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=6.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 870090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6487.785 E(kin)=11016.941 temperature=412.959 | | Etotal =-17504.727 grad(E)=32.613 E(BOND)=3697.842 E(ANGL)=2589.418 | | E(DIHE)=1111.493 E(IMPR)=204.328 E(VDW )=1623.759 E(ELEC)=-29282.325 | | E(HARM)=2488.151 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=47.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6393.909 E(kin)=10695.880 temperature=400.925 | | Etotal =-17089.789 grad(E)=33.550 E(BOND)=3895.393 E(ANGL)=2693.011 | | E(DIHE)=1105.552 E(IMPR)=203.774 E(VDW )=1496.435 E(ELEC)=-29162.688 | | E(HARM)=2614.874 E(CDIH)=18.613 E(NCS )=0.000 E(NOE )=45.247 | | 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)=34.047 E(kin)=118.573 temperature=4.445 | | Etotal =130.083 grad(E)=0.467 E(BOND)=114.880 E(ANGL)=59.887 | | E(DIHE)=6.906 E(IMPR)=5.847 E(VDW )=47.032 E(ELEC)=115.632 | | E(HARM)=55.121 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=3.586 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6854.848 E(kin)=10472.413 temperature=392.548 | | Etotal =-17327.261 grad(E)=33.209 E(BOND)=3845.575 E(ANGL)=2655.705 | | E(DIHE)=1103.555 E(IMPR)=202.902 E(VDW )=1574.489 E(ELEC)=-29307.053 | | E(HARM)=2536.517 E(CDIH)=18.172 E(NCS )=0.000 E(NOE )=42.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1276.266 E(kin)=455.618 temperature=17.078 | | Etotal =968.299 grad(E)=1.218 E(BOND)=215.441 E(ANGL)=154.915 | | E(DIHE)=7.945 E(IMPR)=9.934 E(VDW )=141.268 E(ELEC)=277.813 | | E(HARM)=527.948 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53653 -3.98596 -13.07890 velocity [A/ps] : -0.02880 -0.00775 -0.00717 ang. mom. [amu A/ps] : 113801.48373 178943.97662-106780.11060 kin. ener. [Kcal/mol] : 0.50319 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: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 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 = $kharm) (not name h* and not resname ANI) SELRPN: 3465 atoms have been selected out of 8950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53653 -3.98596 -13.07890 velocity [A/ps] : 0.01569 0.00821 0.03860 ang. mom. [amu A/ps] :-236533.11505-240590.34567 82703.99112 kin. ener. [Kcal/mol] : 0.96434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53653 -3.98596 -13.07890 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)=-6668.589 E(kin)=13324.290 temperature=499.448 | | Etotal =-19992.878 grad(E)=32.134 E(BOND)=3697.842 E(ANGL)=2589.418 | | E(DIHE)=1111.493 E(IMPR)=204.328 E(VDW )=1623.759 E(ELEC)=-29282.325 | | E(HARM)=0.000 E(CDIH)=15.135 E(NCS )=0.000 E(NOE )=47.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-478.103 E(kin)=12921.627 temperature=484.354 | | Etotal =-13399.729 grad(E)=38.765 E(BOND)=4981.224 E(ANGL)=3400.156 | | E(DIHE)=1103.523 E(IMPR)=238.833 E(VDW )=1249.933 E(ELEC)=-28061.955 | | E(HARM)=3612.071 E(CDIH)=25.329 E(NCS )=0.000 E(NOE )=51.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3297.655 E(kin)=12319.297 temperature=461.777 | | Etotal =-15616.952 grad(E)=36.427 E(BOND)=4432.014 E(ANGL)=3116.287 | | E(DIHE)=1109.871 E(IMPR)=219.948 E(VDW )=1506.509 E(ELEC)=-28787.826 | | E(HARM)=2710.453 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=55.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2086.197 E(kin)=457.909 temperature=17.164 | | Etotal =1943.388 grad(E)=1.729 E(BOND)=319.377 E(ANGL)=234.760 | | E(DIHE)=7.553 E(IMPR)=8.740 E(VDW )=164.739 E(ELEC)=450.625 | | E(HARM)=1223.151 E(CDIH)=4.996 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 872775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-763.599 E(kin)=13203.247 temperature=494.911 | | Etotal =-13966.846 grad(E)=39.100 E(BOND)=4875.005 E(ANGL)=3568.929 | | E(DIHE)=1093.816 E(IMPR)=248.696 E(VDW )=1663.061 E(ELEC)=-28775.797 | | E(HARM)=3284.067 E(CDIH)=19.882 E(NCS )=0.000 E(NOE )=55.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-524.777 E(kin)=13395.723 temperature=502.125 | | Etotal =-13920.500 grad(E)=38.480 E(BOND)=4864.969 E(ANGL)=3447.206 | | E(DIHE)=1097.417 E(IMPR)=250.792 E(VDW )=1424.420 E(ELEC)=-28361.436 | | E(HARM)=3285.200 E(CDIH)=24.757 E(NCS )=0.000 E(NOE )=46.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.123 E(kin)=205.422 temperature=7.700 | | Etotal =283.057 grad(E)=0.768 E(BOND)=157.155 E(ANGL)=111.094 | | E(DIHE)=4.322 E(IMPR)=5.587 E(VDW )=124.129 E(ELEC)=237.401 | | E(HARM)=100.781 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=5.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1911.216 E(kin)=12857.510 temperature=481.951 | | Etotal =-14768.726 grad(E)=37.454 E(BOND)=4648.491 E(ANGL)=3281.746 | | E(DIHE)=1103.644 E(IMPR)=235.370 E(VDW )=1465.465 E(ELEC)=-28574.631 | | E(HARM)=2997.826 E(CDIH)=22.635 E(NCS )=0.000 E(NOE )=50.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=2028.751 E(kin)=644.680 temperature=24.165 | | Etotal =1627.245 grad(E)=1.686 E(BOND)=331.982 E(ANGL)=247.192 | | E(DIHE)=8.755 E(IMPR)=17.077 E(VDW )=151.519 E(ELEC)=418.525 | | E(HARM)=914.173 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=6.941 | | 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 872579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-951.985 E(kin)=13224.941 temperature=495.724 | | Etotal =-14176.926 grad(E)=37.943 E(BOND)=4696.728 E(ANGL)=3375.230 | | E(DIHE)=1117.071 E(IMPR)=219.412 E(VDW )=1495.217 E(ELEC)=-28364.095 | | E(HARM)=3212.915 E(CDIH)=23.604 E(NCS )=0.000 E(NOE )=46.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-951.350 E(kin)=13366.946 temperature=501.047 | | Etotal =-14318.296 grad(E)=38.094 E(BOND)=4780.402 E(ANGL)=3334.748 | | E(DIHE)=1100.732 E(IMPR)=226.094 E(VDW )=1598.254 E(ELEC)=-28550.841 | | E(HARM)=3124.676 E(CDIH)=21.728 E(NCS )=0.000 E(NOE )=45.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.689 E(kin)=146.443 temperature=5.489 | | Etotal =144.470 grad(E)=0.612 E(BOND)=109.220 E(ANGL)=114.688 | | E(DIHE)=6.014 E(IMPR)=7.706 E(VDW )=70.040 E(ELEC)=126.735 | | E(HARM)=78.951 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=4.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1591.261 E(kin)=13027.322 temperature=488.316 | | Etotal =-14618.583 grad(E)=37.667 E(BOND)=4692.461 E(ANGL)=3299.414 | | E(DIHE)=1102.673 E(IMPR)=232.278 E(VDW )=1509.728 E(ELEC)=-28566.701 | | E(HARM)=3040.110 E(CDIH)=22.333 E(NCS )=0.000 E(NOE )=49.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1717.789 E(kin)=584.719 temperature=21.918 | | Etotal =1348.083 grad(E)=1.453 E(BOND)=285.163 E(ANGL)=213.880 | | E(DIHE)=8.064 E(IMPR)=15.275 E(VDW )=144.427 E(ELEC)=349.650 | | E(HARM)=750.196 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-997.080 E(kin)=13657.586 temperature=511.941 | | Etotal =-14654.666 grad(E)=37.310 E(BOND)=4658.892 E(ANGL)=3158.221 | | E(DIHE)=1135.459 E(IMPR)=220.011 E(VDW )=1519.721 E(ELEC)=-28421.145 | | E(HARM)=2996.763 E(CDIH)=19.762 E(NCS )=0.000 E(NOE )=57.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-881.519 E(kin)=13357.732 temperature=500.701 | | Etotal =-14239.251 grad(E)=38.124 E(BOND)=4797.691 E(ANGL)=3340.171 | | E(DIHE)=1127.334 E(IMPR)=215.062 E(VDW )=1495.393 E(ELEC)=-28475.856 | | E(HARM)=3189.669 E(CDIH)=21.065 E(NCS )=0.000 E(NOE )=50.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.305 E(kin)=116.593 temperature=4.370 | | Etotal =133.821 grad(E)=0.469 E(BOND)=94.726 E(ANGL)=100.272 | | E(DIHE)=11.395 E(IMPR)=4.330 E(VDW )=23.619 E(ELEC)=86.114 | | E(HARM)=83.442 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=3.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1413.825 E(kin)=13109.924 temperature=491.413 | | Etotal =-14523.750 grad(E)=37.781 E(BOND)=4718.769 E(ANGL)=3309.603 | | E(DIHE)=1108.838 E(IMPR)=227.974 E(VDW )=1506.144 E(ELEC)=-28543.990 | | E(HARM)=3077.499 E(CDIH)=22.016 E(NCS )=0.000 E(NOE )=49.397 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1519.196 E(kin)=529.424 temperature=19.845 | | Etotal =1180.869 grad(E)=1.295 E(BOND)=255.554 E(ANGL)=192.701 | | E(DIHE)=13.974 E(IMPR)=15.338 E(VDW )=125.787 E(ELEC)=308.371 | | E(HARM)=654.240 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=6.060 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.02451 -0.02731 -0.02239 ang. mom. [amu A/ps] : 80285.17755 14387.44836 317657.72827 kin. ener. [Kcal/mol] : 0.98831 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: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8950 SELRPN: 0 atoms have been selected out of 8950 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.01832 -0.03150 0.00166 ang. mom. [amu A/ps] : 40847.41781-317327.95795 197851.55168 kin. ener. [Kcal/mol] : 0.71170 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 21822 exclusions, 7197 interactions(1-4) and 14625 GB exclusions NBONDS: found 872113 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)=-1925.971 E(kin)=13454.539 temperature=504.330 | | Etotal =-15380.510 grad(E)=36.834 E(BOND)=4658.892 E(ANGL)=3158.221 | | E(DIHE)=3406.378 E(IMPR)=220.011 E(VDW )=1519.721 E(ELEC)=-28421.145 | | E(HARM)=0.000 E(CDIH)=19.762 E(NCS )=0.000 E(NOE )=57.650 | | 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 871949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1748.699 E(kin)=13465.315 temperature=504.734 | | Etotal =-15214.014 grad(E)=36.866 E(BOND)=4440.825 E(ANGL)=3584.983 | | E(DIHE)=2886.257 E(IMPR)=261.063 E(VDW )=1229.255 E(ELEC)=-27713.216 | | E(HARM)=0.000 E(CDIH)=31.702 E(NCS )=0.000 E(NOE )=65.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1727.429 E(kin)=13317.282 temperature=499.185 | | Etotal =-15044.711 grad(E)=37.059 E(BOND)=4612.171 E(ANGL)=3438.113 | | E(DIHE)=3095.443 E(IMPR)=250.944 E(VDW )=1544.449 E(ELEC)=-28067.980 | | E(HARM)=0.000 E(CDIH)=25.165 E(NCS )=0.000 E(NOE )=56.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.538 E(kin)=159.002 temperature=5.960 | | Etotal =202.534 grad(E)=0.272 E(BOND)=115.272 E(ANGL)=98.004 | | E(DIHE)=148.974 E(IMPR)=9.800 E(VDW )=159.251 E(ELEC)=283.802 | | E(HARM)=0.000 E(CDIH)=7.813 E(NCS )=0.000 E(NOE )=5.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 874062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 874765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1894.494 E(kin)=13330.877 temperature=499.695 | | Etotal =-15225.371 grad(E)=37.401 E(BOND)=4437.177 E(ANGL)=3800.216 | | E(DIHE)=2762.228 E(IMPR)=303.903 E(VDW )=1022.480 E(ELEC)=-27672.225 | | E(HARM)=0.000 E(CDIH)=33.085 E(NCS )=0.000 E(NOE )=87.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.143 E(kin)=13360.085 temperature=500.790 | | Etotal =-15251.228 grad(E)=36.862 E(BOND)=4540.921 E(ANGL)=3645.845 | | E(DIHE)=2806.825 E(IMPR)=280.844 E(VDW )=1121.777 E(ELEC)=-27735.781 | | E(HARM)=0.000 E(CDIH)=23.205 E(NCS )=0.000 E(NOE )=65.137 | | 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)=47.611 E(kin)=121.382 temperature=4.550 | | Etotal =115.677 grad(E)=0.367 E(BOND)=90.670 E(ANGL)=77.891 | | E(DIHE)=29.018 E(IMPR)=11.490 E(VDW )=84.644 E(ELEC)=106.027 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=11.788 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1809.286 E(kin)=13338.684 temperature=499.987 | | Etotal =-15147.970 grad(E)=36.961 E(BOND)=4576.546 E(ANGL)=3541.979 | | E(DIHE)=2951.134 E(IMPR)=265.894 E(VDW )=1333.113 E(ELEC)=-27901.881 | | E(HARM)=0.000 E(CDIH)=24.185 E(NCS )=0.000 E(NOE )=61.060 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.186 E(kin)=143.058 temperature=5.362 | | Etotal =194.584 grad(E)=0.338 E(BOND)=109.652 E(ANGL)=136.470 | | E(DIHE)=179.841 E(IMPR)=18.372 E(VDW )=246.831 E(ELEC)=271.075 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=9.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 880449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 885963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2364.314 E(kin)=13373.819 temperature=501.304 | | Etotal =-15738.133 grad(E)=36.882 E(BOND)=4447.348 E(ANGL)=3794.995 | | E(DIHE)=2698.852 E(IMPR)=331.741 E(VDW )=1145.494 E(ELEC)=-28254.939 | | E(HARM)=0.000 E(CDIH)=26.705 E(NCS )=0.000 E(NOE )=71.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2136.337 E(kin)=13396.147 temperature=502.141 | | Etotal =-15532.484 grad(E)=36.711 E(BOND)=4494.753 E(ANGL)=3717.683 | | E(DIHE)=2751.255 E(IMPR)=308.740 E(VDW )=1033.104 E(ELEC)=-27940.271 | | E(HARM)=0.000 E(CDIH)=24.902 E(NCS )=0.000 E(NOE )=77.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.197 E(kin)=103.527 temperature=3.881 | | Etotal =181.449 grad(E)=0.400 E(BOND)=97.242 E(ANGL)=64.881 | | E(DIHE)=23.860 E(IMPR)=11.333 E(VDW )=52.004 E(ELEC)=175.954 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=9.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1918.303 E(kin)=13357.838 temperature=500.705 | | Etotal =-15276.141 grad(E)=36.878 E(BOND)=4549.282 E(ANGL)=3600.547 | | E(DIHE)=2884.507 E(IMPR)=280.176 E(VDW )=1233.110 E(ELEC)=-27914.677 | | E(HARM)=0.000 E(CDIH)=24.424 E(NCS )=0.000 E(NOE )=66.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=212.235 E(kin)=133.978 temperature=5.022 | | Etotal =262.816 grad(E)=0.378 E(BOND)=112.492 E(ANGL)=143.804 | | E(DIHE)=175.014 E(IMPR)=25.996 E(VDW )=248.032 E(ELEC)=244.203 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=12.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 889796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2964.272 E(kin)=13378.459 temperature=501.478 | | Etotal =-16342.732 grad(E)=36.446 E(BOND)=4404.717 E(ANGL)=3615.613 | | E(DIHE)=2662.152 E(IMPR)=330.833 E(VDW )=1257.519 E(ELEC)=-28709.415 | | E(HARM)=0.000 E(CDIH)=22.905 E(NCS )=0.000 E(NOE )=72.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.120 E(kin)=13414.364 temperature=502.824 | | Etotal =-16081.483 grad(E)=36.352 E(BOND)=4418.876 E(ANGL)=3631.670 | | E(DIHE)=2694.762 E(IMPR)=324.204 E(VDW )=1218.421 E(ELEC)=-28459.398 | | E(HARM)=0.000 E(CDIH)=22.914 E(NCS )=0.000 E(NOE )=67.067 | | 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)=162.566 E(kin)=99.262 temperature=3.721 | | Etotal =198.245 grad(E)=0.479 E(BOND)=82.494 E(ANGL)=62.315 | | E(DIHE)=21.522 E(IMPR)=4.044 E(VDW )=58.105 E(ELEC)=179.719 | | E(HARM)=0.000 E(CDIH)=5.673 E(NCS )=0.000 E(NOE )=5.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2105.507 E(kin)=13371.969 temperature=501.235 | | Etotal =-15477.477 grad(E)=36.746 E(BOND)=4516.680 E(ANGL)=3608.328 | | E(DIHE)=2837.071 E(IMPR)=291.183 E(VDW )=1229.438 E(ELEC)=-28050.857 | | E(HARM)=0.000 E(CDIH)=24.047 E(NCS )=0.000 E(NOE )=66.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=381.479 E(kin)=128.549 temperature=4.819 | | Etotal =428.062 grad(E)=0.465 E(BOND)=119.919 E(ANGL)=129.082 | | E(DIHE)=172.739 E(IMPR)=29.570 E(VDW )=216.851 E(ELEC)=329.296 | | E(HARM)=0.000 E(CDIH)=6.147 E(NCS )=0.000 E(NOE )=11.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 900622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3100.730 E(kin)=13360.299 temperature=500.798 | | Etotal =-16461.029 grad(E)=35.945 E(BOND)=4412.338 E(ANGL)=3573.991 | | E(DIHE)=2658.999 E(IMPR)=334.836 E(VDW )=1183.095 E(ELEC)=-28733.162 | | E(HARM)=0.000 E(CDIH)=24.178 E(NCS )=0.000 E(NOE )=84.696 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3043.994 E(kin)=13351.782 temperature=500.478 | | Etotal =-16395.775 grad(E)=36.137 E(BOND)=4385.802 E(ANGL)=3600.044 | | E(DIHE)=2658.367 E(IMPR)=332.707 E(VDW )=1231.151 E(ELEC)=-28696.600 | | E(HARM)=0.000 E(CDIH)=23.141 E(NCS )=0.000 E(NOE )=69.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.432 E(kin)=71.276 temperature=2.672 | | Etotal =76.606 grad(E)=0.290 E(BOND)=74.505 E(ANGL)=53.667 | | E(DIHE)=8.371 E(IMPR)=6.592 E(VDW )=20.280 E(ELEC)=51.350 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=7.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-2293.205 E(kin)=13367.932 temperature=501.084 | | Etotal =-15661.137 grad(E)=36.624 E(BOND)=4490.505 E(ANGL)=3606.671 | | E(DIHE)=2801.330 E(IMPR)=299.487 E(VDW )=1229.781 E(ELEC)=-28180.006 | | E(HARM)=0.000 E(CDIH)=23.865 E(NCS )=0.000 E(NOE )=67.230 | | 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 250 steps ----------------------- | E(kin)+E(total)=507.448 E(kin)=119.588 temperature=4.483 | | Etotal =531.683 grad(E)=0.499 E(BOND)=123.917 E(ANGL)=117.969 | | E(DIHE)=170.278 E(IMPR)=31.370 E(VDW )=194.171 E(ELEC)=392.420 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=10.663 | | 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 914267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3515.031 E(kin)=13356.857 temperature=500.669 | | Etotal =-16871.888 grad(E)=35.433 E(BOND)=4284.379 E(ANGL)=3608.644 | | E(DIHE)=2625.730 E(IMPR)=336.300 E(VDW )=1196.041 E(ELEC)=-29026.780 | | E(HARM)=0.000 E(CDIH)=28.442 E(NCS )=0.000 E(NOE )=75.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3322.617 E(kin)=13388.319 temperature=501.848 | | Etotal =-16710.936 grad(E)=35.904 E(BOND)=4336.623 E(ANGL)=3612.961 | | E(DIHE)=2650.270 E(IMPR)=343.967 E(VDW )=1151.289 E(ELEC)=-28907.526 | | E(HARM)=0.000 E(CDIH)=22.030 E(NCS )=0.000 E(NOE )=79.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.910 E(kin)=60.600 temperature=2.272 | | Etotal =148.254 grad(E)=0.246 E(BOND)=70.701 E(ANGL)=31.833 | | E(DIHE)=10.985 E(IMPR)=4.633 E(VDW )=24.945 E(ELEC)=82.386 | | E(HARM)=0.000 E(CDIH)=6.689 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-2464.773 E(kin)=13371.330 temperature=501.211 | | Etotal =-15836.103 grad(E)=36.504 E(BOND)=4464.858 E(ANGL)=3607.719 | | E(DIHE)=2776.154 E(IMPR)=306.901 E(VDW )=1216.699 E(ELEC)=-28301.259 | | E(HARM)=0.000 E(CDIH)=23.560 E(NCS )=0.000 E(NOE )=69.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=604.412 E(kin)=112.194 temperature=4.205 | | Etotal =626.340 grad(E)=0.539 E(BOND)=130.070 E(ANGL)=108.497 | | E(DIHE)=165.383 E(IMPR)=33.142 E(VDW )=179.939 E(ELEC)=450.523 | | E(HARM)=0.000 E(CDIH)=5.996 E(NCS )=0.000 E(NOE )=11.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-3618.676 E(kin)=13321.855 temperature=499.357 | | Etotal =-16940.531 grad(E)=35.579 E(BOND)=4395.905 E(ANGL)=3624.374 | | E(DIHE)=2664.097 E(IMPR)=361.198 E(VDW )=1281.012 E(ELEC)=-29373.150 | | E(HARM)=0.000 E(CDIH)=21.939 E(NCS )=0.000 E(NOE )=84.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3560.220 E(kin)=13351.489 temperature=500.467 | | Etotal =-16911.710 grad(E)=35.735 E(BOND)=4312.231 E(ANGL)=3631.125 | | E(DIHE)=2639.557 E(IMPR)=354.490 E(VDW )=1228.512 E(ELEC)=-29174.614 | | E(HARM)=0.000 E(CDIH)=24.096 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 50 steps ----------------------- | E(kin)+E(total)=55.397 E(kin)=68.152 temperature=2.555 | | Etotal =83.915 grad(E)=0.236 E(BOND)=80.222 E(ANGL)=49.623 | | E(DIHE)=13.373 E(IMPR)=8.568 E(VDW )=38.712 E(ELEC)=84.347 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=6.833 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-2621.266 E(kin)=13368.495 temperature=501.105 | | Etotal =-15989.761 grad(E)=36.394 E(BOND)=4443.054 E(ANGL)=3611.063 | | E(DIHE)=2756.640 E(IMPR)=313.699 E(VDW )=1218.386 E(ELEC)=-28426.024 | | E(HARM)=0.000 E(CDIH)=23.636 E(NCS )=0.000 E(NOE )=69.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=678.604 E(kin)=107.243 temperature=4.020 | | Etotal =692.048 grad(E)=0.574 E(BOND)=135.178 E(ANGL)=102.513 | | E(DIHE)=160.482 E(IMPR)=35.062 E(VDW )=167.283 E(ELEC)=518.063 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=10.833 | | 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 940501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-3795.191 E(kin)=13389.463 temperature=501.891 | | Etotal =-17184.653 grad(E)=35.212 E(BOND)=4331.187 E(ANGL)=3497.303 | | E(DIHE)=2657.783 E(IMPR)=338.951 E(VDW )=1172.304 E(ELEC)=-29268.086 | | E(HARM)=0.000 E(CDIH)=21.619 E(NCS )=0.000 E(NOE )=64.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3719.551 E(kin)=13361.537 temperature=500.844 | | Etotal =-17081.089 grad(E)=35.598 E(BOND)=4307.375 E(ANGL)=3610.208 | | E(DIHE)=2659.153 E(IMPR)=347.759 E(VDW )=1193.060 E(ELEC)=-29301.890 | | E(HARM)=0.000 E(CDIH)=24.384 E(NCS )=0.000 E(NOE )=78.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.050 E(kin)=67.141 temperature=2.517 | | Etotal =92.464 grad(E)=0.232 E(BOND)=79.817 E(ANGL)=52.202 | | E(DIHE)=6.476 E(IMPR)=10.737 E(VDW )=29.679 E(ELEC)=66.687 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=4.839 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-2758.551 E(kin)=13367.626 temperature=501.072 | | Etotal =-16126.177 grad(E)=36.295 E(BOND)=4426.094 E(ANGL)=3610.956 | | E(DIHE)=2744.454 E(IMPR)=317.957 E(VDW )=1215.220 E(ELEC)=-28535.508 | | E(HARM)=0.000 E(CDIH)=23.730 E(NCS )=0.000 E(NOE )=70.919 | | 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 400 steps ----------------------- | E(kin)+E(total)=731.844 E(kin)=103.112 temperature=3.865 | | Etotal =741.888 grad(E)=0.603 E(BOND)=137.108 E(ANGL)=97.652 | | E(DIHE)=153.558 E(IMPR)=34.885 E(VDW )=157.054 E(ELEC)=565.069 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=10.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-3743.535 E(kin)=13395.240 temperature=502.107 | | Etotal =-17138.775 grad(E)=35.521 E(BOND)=4350.565 E(ANGL)=3506.242 | | E(DIHE)=2610.947 E(IMPR)=360.103 E(VDW )=1169.374 E(ELEC)=-29230.514 | | E(HARM)=0.000 E(CDIH)=22.564 E(NCS )=0.000 E(NOE )=71.943 | | 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)=-3792.212 E(kin)=13334.800 temperature=499.842 | | Etotal =-17127.012 grad(E)=35.577 E(BOND)=4282.206 E(ANGL)=3594.135 | | E(DIHE)=2615.138 E(IMPR)=353.271 E(VDW )=1157.446 E(ELEC)=-29217.123 | | E(HARM)=0.000 E(CDIH)=20.459 E(NCS )=0.000 E(NOE )=67.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.402 E(kin)=55.682 temperature=2.087 | | Etotal =62.266 grad(E)=0.256 E(BOND)=66.118 E(ANGL)=49.980 | | E(DIHE)=12.905 E(IMPR)=8.083 E(VDW )=19.972 E(ELEC)=48.623 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=6.756 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-2873.403 E(kin)=13363.978 temperature=500.936 | | Etotal =-16237.381 grad(E)=36.215 E(BOND)=4410.106 E(ANGL)=3609.087 | | E(DIHE)=2730.085 E(IMPR)=321.881 E(VDW )=1208.801 E(ELEC)=-28611.243 | | E(HARM)=0.000 E(CDIH)=23.366 E(NCS )=0.000 E(NOE )=70.535 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=762.674 E(kin)=99.507 temperature=3.730 | | Etotal =767.205 grad(E)=0.618 E(BOND)=138.710 E(ANGL)=93.712 | | E(DIHE)=150.433 E(IMPR)=34.816 E(VDW )=149.330 E(ELEC)=574.433 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=10.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 966609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3847.452 E(kin)=13423.652 temperature=503.172 | | Etotal =-17271.103 grad(E)=35.392 E(BOND)=4422.983 E(ANGL)=3624.202 | | E(DIHE)=2561.064 E(IMPR)=362.156 E(VDW )=1219.887 E(ELEC)=-29548.659 | | E(HARM)=0.000 E(CDIH)=23.390 E(NCS )=0.000 E(NOE )=63.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3737.542 E(kin)=13352.572 temperature=500.508 | | Etotal =-17090.113 grad(E)=35.585 E(BOND)=4284.935 E(ANGL)=3627.620 | | E(DIHE)=2601.319 E(IMPR)=367.679 E(VDW )=1183.243 E(ELEC)=-29242.830 | | E(HARM)=0.000 E(CDIH)=24.441 E(NCS )=0.000 E(NOE )=63.479 | | 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)=37.711 E(kin)=52.075 temperature=1.952 | | Etotal =75.442 grad(E)=0.210 E(BOND)=73.189 E(ANGL)=51.822 | | E(DIHE)=16.922 E(IMPR)=6.338 E(VDW )=20.559 E(ELEC)=101.465 | | E(HARM)=0.000 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=5.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-2959.816 E(kin)=13362.838 temperature=500.893 | | Etotal =-16322.654 grad(E)=36.152 E(BOND)=4397.589 E(ANGL)=3610.941 | | E(DIHE)=2717.209 E(IMPR)=326.460 E(VDW )=1206.245 E(ELEC)=-28674.401 | | E(HARM)=0.000 E(CDIH)=23.474 E(NCS )=0.000 E(NOE )=69.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=768.670 E(kin)=95.888 temperature=3.594 | | Etotal =771.852 grad(E)=0.619 E(BOND)=138.788 E(ANGL)=90.571 | | E(DIHE)=147.946 E(IMPR)=35.829 E(VDW )=142.023 E(ELEC)=577.847 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=10.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-4065.481 E(kin)=13428.357 temperature=503.349 | | Etotal =-17493.838 grad(E)=35.050 E(BOND)=4262.677 E(ANGL)=3559.510 | | E(DIHE)=2547.149 E(IMPR)=351.520 E(VDW )=1159.087 E(ELEC)=-29475.405 | | E(HARM)=0.000 E(CDIH)=26.281 E(NCS )=0.000 E(NOE )=75.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3986.315 E(kin)=13364.470 temperature=500.954 | | Etotal =-17350.785 grad(E)=35.460 E(BOND)=4260.196 E(ANGL)=3607.994 | | E(DIHE)=2546.253 E(IMPR)=348.296 E(VDW )=1217.444 E(ELEC)=-29423.433 | | E(HARM)=0.000 E(CDIH)=22.913 E(NCS )=0.000 E(NOE )=69.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.558 E(kin)=42.879 temperature=1.607 | | Etotal =71.819 grad(E)=0.218 E(BOND)=64.790 E(ANGL)=37.186 | | E(DIHE)=7.880 E(IMPR)=4.147 E(VDW )=32.217 E(ELEC)=51.282 | | E(HARM)=0.000 E(CDIH)=5.532 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3053.135 E(kin)=13362.986 temperature=500.898 | | Etotal =-16416.121 grad(E)=36.089 E(BOND)=4385.099 E(ANGL)=3610.673 | | E(DIHE)=2701.667 E(IMPR)=328.446 E(VDW )=1207.263 E(ELEC)=-28742.495 | | E(HARM)=0.000 E(CDIH)=23.423 E(NCS )=0.000 E(NOE )=69.804 | | 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 550 steps ----------------------- | E(kin)+E(total)=790.340 E(kin)=92.336 temperature=3.461 | | Etotal =793.363 grad(E)=0.627 E(BOND)=139.473 E(ANGL)=87.085 | | E(DIHE)=149.396 E(IMPR)=34.756 E(VDW )=135.799 E(ELEC)=591.742 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=9.831 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-4199.442 E(kin)=13231.878 temperature=495.984 | | Etotal =-17431.320 grad(E)=35.423 E(BOND)=4282.202 E(ANGL)=3596.337 | | E(DIHE)=2569.085 E(IMPR)=352.169 E(VDW )=1156.560 E(ELEC)=-29475.200 | | E(HARM)=0.000 E(CDIH)=19.337 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4129.276 E(kin)=13353.199 temperature=500.532 | | Etotal =-17482.476 grad(E)=35.353 E(BOND)=4239.595 E(ANGL)=3554.952 | | E(DIHE)=2572.611 E(IMPR)=351.672 E(VDW )=1095.866 E(ELEC)=-29387.147 | | E(HARM)=0.000 E(CDIH)=26.243 E(NCS )=0.000 E(NOE )=63.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.491 E(kin)=60.369 temperature=2.263 | | Etotal =74.890 grad(E)=0.194 E(BOND)=60.239 E(ANGL)=44.416 | | E(DIHE)=16.861 E(IMPR)=8.288 E(VDW )=69.879 E(ELEC)=87.897 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=6.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3142.813 E(kin)=13362.171 temperature=500.868 | | Etotal =-16504.984 grad(E)=36.028 E(BOND)=4372.974 E(ANGL)=3606.029 | | E(DIHE)=2690.913 E(IMPR)=330.381 E(VDW )=1197.980 E(ELEC)=-28796.216 | | E(HARM)=0.000 E(CDIH)=23.658 E(NCS )=0.000 E(NOE )=69.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=813.184 E(kin)=90.147 temperature=3.379 | | Etotal =815.048 grad(E)=0.636 E(BOND)=140.540 E(ANGL)=85.752 | | E(DIHE)=147.496 E(IMPR)=33.975 E(VDW )=135.128 E(ELEC)=594.448 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=9.760 | | 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 1001149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-4029.791 E(kin)=13387.398 temperature=501.813 | | Etotal =-17417.188 grad(E)=35.226 E(BOND)=4227.865 E(ANGL)=3572.968 | | E(DIHE)=2544.731 E(IMPR)=333.156 E(VDW )=1143.499 E(ELEC)=-29338.251 | | E(HARM)=0.000 E(CDIH)=20.050 E(NCS )=0.000 E(NOE )=78.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4047.838 E(kin)=13321.637 temperature=499.348 | | Etotal =-17369.475 grad(E)=35.360 E(BOND)=4249.287 E(ANGL)=3593.864 | | E(DIHE)=2559.582 E(IMPR)=345.879 E(VDW )=1059.085 E(ELEC)=-29259.946 | | E(HARM)=0.000 E(CDIH)=22.568 E(NCS )=0.000 E(NOE )=60.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.464 E(kin)=56.525 temperature=2.119 | | Etotal =54.284 grad(E)=0.173 E(BOND)=73.236 E(ANGL)=29.132 | | E(DIHE)=15.279 E(IMPR)=8.426 E(VDW )=68.021 E(ELEC)=81.212 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=7.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-3212.430 E(kin)=13359.053 temperature=500.751 | | Etotal =-16571.483 grad(E)=35.976 E(BOND)=4363.459 E(ANGL)=3605.093 | | E(DIHE)=2680.810 E(IMPR)=331.573 E(VDW )=1187.296 E(ELEC)=-28831.888 | | E(HARM)=0.000 E(CDIH)=23.574 E(NCS )=0.000 E(NOE )=68.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=817.771 E(kin)=88.678 temperature=3.324 | | Etotal =816.392 grad(E)=0.638 E(BOND)=140.467 E(ANGL)=82.847 | | E(DIHE)=146.029 E(IMPR)=32.985 E(VDW )=136.311 E(ELEC)=584.776 | | E(HARM)=0.000 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=9.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1011580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-4116.917 E(kin)=13262.665 temperature=497.138 | | Etotal =-17379.582 grad(E)=35.291 E(BOND)=4266.194 E(ANGL)=3581.456 | | E(DIHE)=2579.292 E(IMPR)=352.184 E(VDW )=1057.227 E(ELEC)=-29298.453 | | E(HARM)=0.000 E(CDIH)=25.298 E(NCS )=0.000 E(NOE )=57.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4107.546 E(kin)=13345.727 temperature=500.251 | | Etotal =-17453.273 grad(E)=35.314 E(BOND)=4249.918 E(ANGL)=3573.032 | | E(DIHE)=2563.302 E(IMPR)=342.199 E(VDW )=1148.982 E(ELEC)=-29424.850 | | E(HARM)=0.000 E(CDIH)=22.826 E(NCS )=0.000 E(NOE )=71.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.353 E(kin)=71.086 temperature=2.665 | | Etotal =77.702 grad(E)=0.185 E(BOND)=71.030 E(ANGL)=44.212 | | E(DIHE)=14.208 E(IMPR)=5.421 E(VDW )=55.226 E(ELEC)=69.507 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=7.919 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-3276.367 E(kin)=13358.101 temperature=500.715 | | Etotal =-16634.468 grad(E)=35.929 E(BOND)=4355.349 E(ANGL)=3602.803 | | E(DIHE)=2672.417 E(IMPR)=332.332 E(VDW )=1184.559 E(ELEC)=-28874.242 | | E(HARM)=0.000 E(CDIH)=23.521 E(NCS )=0.000 E(NOE )=68.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=821.157 E(kin)=87.606 temperature=3.284 | | Etotal =819.080 grad(E)=0.640 E(BOND)=139.775 E(ANGL)=81.124 | | E(DIHE)=143.984 E(IMPR)=31.935 E(VDW )=132.547 E(ELEC)=584.125 | | E(HARM)=0.000 E(CDIH)=5.669 E(NCS )=0.000 E(NOE )=9.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1019292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-4355.077 E(kin)=13329.597 temperature=499.647 | | Etotal =-17684.673 grad(E)=35.297 E(BOND)=4164.691 E(ANGL)=3500.783 | | E(DIHE)=2539.708 E(IMPR)=348.367 E(VDW )=1044.276 E(ELEC)=-29384.757 | | E(HARM)=0.000 E(CDIH)=28.877 E(NCS )=0.000 E(NOE )=73.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4179.205 E(kin)=13372.518 temperature=501.256 | | Etotal =-17551.723 grad(E)=35.257 E(BOND)=4235.467 E(ANGL)=3534.864 | | E(DIHE)=2554.102 E(IMPR)=347.057 E(VDW )=994.953 E(ELEC)=-29302.583 | | E(HARM)=0.000 E(CDIH)=25.035 E(NCS )=0.000 E(NOE )=59.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.077 E(kin)=62.235 temperature=2.333 | | Etotal =114.758 grad(E)=0.230 E(BOND)=69.825 E(ANGL)=50.378 | | E(DIHE)=19.327 E(IMPR)=3.327 E(VDW )=49.254 E(ELEC)=106.168 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=5.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3336.556 E(kin)=13359.062 temperature=500.751 | | Etotal =-16695.618 grad(E)=35.884 E(BOND)=4347.357 E(ANGL)=3598.274 | | E(DIHE)=2664.529 E(IMPR)=333.314 E(VDW )=1171.919 E(ELEC)=-28902.798 | | E(HARM)=0.000 E(CDIH)=23.622 E(NCS )=0.000 E(NOE )=68.165 | | 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 750 steps ----------------------- | E(kin)+E(total)=824.939 E(kin)=86.222 temperature=3.232 | | Etotal =824.254 grad(E)=0.644 E(BOND)=139.477 E(ANGL)=81.233 | | E(DIHE)=142.286 E(IMPR)=31.082 E(VDW )=137.099 E(ELEC)=574.999 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=9.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-4203.901 E(kin)=13297.705 temperature=498.451 | | Etotal =-17501.607 grad(E)=35.624 E(BOND)=4243.395 E(ANGL)=3560.438 | | E(DIHE)=2605.674 E(IMPR)=337.861 E(VDW )=1005.729 E(ELEC)=-29343.294 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=70.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4275.244 E(kin)=13320.409 temperature=499.302 | | Etotal =-17595.653 grad(E)=35.250 E(BOND)=4222.767 E(ANGL)=3536.796 | | E(DIHE)=2571.929 E(IMPR)=349.750 E(VDW )=1028.925 E(ELEC)=-29391.313 | | E(HARM)=0.000 E(CDIH)=24.214 E(NCS )=0.000 E(NOE )=61.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.807 E(kin)=46.757 temperature=1.753 | | Etotal =70.966 grad(E)=0.138 E(BOND)=64.441 E(ANGL)=51.933 | | E(DIHE)=22.324 E(IMPR)=9.714 E(VDW )=54.397 E(ELEC)=75.268 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3395.224 E(kin)=13356.646 temperature=500.661 | | Etotal =-16751.870 grad(E)=35.845 E(BOND)=4339.570 E(ANGL)=3594.432 | | E(DIHE)=2658.742 E(IMPR)=334.341 E(VDW )=1162.982 E(ELEC)=-28933.330 | | E(HARM)=0.000 E(CDIH)=23.659 E(NCS )=0.000 E(NOE )=67.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=830.573 E(kin)=84.817 temperature=3.179 | | Etotal =827.474 grad(E)=0.643 E(BOND)=139.309 E(ANGL)=81.095 | | E(DIHE)=139.691 E(IMPR)=30.454 E(VDW )=137.856 E(ELEC)=569.471 | | E(HARM)=0.000 E(CDIH)=5.660 E(NCS )=0.000 E(NOE )=9.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-4387.488 E(kin)=13320.407 temperature=499.302 | | Etotal =-17707.894 grad(E)=35.472 E(BOND)=4186.731 E(ANGL)=3521.937 | | E(DIHE)=2555.743 E(IMPR)=351.563 E(VDW )=1069.989 E(ELEC)=-29472.705 | | E(HARM)=0.000 E(CDIH)=21.067 E(NCS )=0.000 E(NOE )=57.781 | | 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)=-4278.010 E(kin)=13361.530 temperature=500.844 | | Etotal =-17639.540 grad(E)=35.310 E(BOND)=4243.568 E(ANGL)=3569.363 | | E(DIHE)=2581.761 E(IMPR)=339.410 E(VDW )=965.928 E(ELEC)=-29434.937 | | E(HARM)=0.000 E(CDIH)=25.703 E(NCS )=0.000 E(NOE )=69.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.146 E(kin)=58.142 temperature=2.179 | | Etotal =74.651 grad(E)=0.176 E(BOND)=72.401 E(ANGL)=52.598 | | E(DIHE)=17.241 E(IMPR)=7.496 E(VDW )=36.668 E(ELEC)=73.157 | | E(HARM)=0.000 E(CDIH)=7.291 E(NCS )=0.000 E(NOE )=3.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3447.153 E(kin)=13356.933 temperature=500.671 | | Etotal =-16804.086 grad(E)=35.813 E(BOND)=4333.923 E(ANGL)=3592.957 | | E(DIHE)=2654.213 E(IMPR)=334.639 E(VDW )=1151.390 E(ELEC)=-28962.837 | | E(HARM)=0.000 E(CDIH)=23.779 E(NCS )=0.000 E(NOE )=67.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=832.182 E(kin)=83.492 temperature=3.130 | | Etotal =829.691 grad(E)=0.638 E(BOND)=138.145 E(ANGL)=79.919 | | E(DIHE)=136.789 E(IMPR)=29.625 E(VDW )=141.829 E(ELEC)=565.213 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=9.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-4299.696 E(kin)=13260.284 temperature=497.049 | | Etotal =-17559.980 grad(E)=35.874 E(BOND)=4298.299 E(ANGL)=3525.628 | | E(DIHE)=2571.341 E(IMPR)=348.568 E(VDW )=827.019 E(ELEC)=-29230.122 | | E(HARM)=0.000 E(CDIH)=24.785 E(NCS )=0.000 E(NOE )=74.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4304.916 E(kin)=13328.754 temperature=499.615 | | Etotal =-17633.670 grad(E)=35.329 E(BOND)=4244.936 E(ANGL)=3503.437 | | E(DIHE)=2561.336 E(IMPR)=351.862 E(VDW )=1036.142 E(ELEC)=-29420.582 | | E(HARM)=0.000 E(CDIH)=25.966 E(NCS )=0.000 E(NOE )=63.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.537 E(kin)=70.334 temperature=2.636 | | Etotal =76.654 grad(E)=0.330 E(BOND)=68.631 E(ANGL)=36.457 | | E(DIHE)=8.618 E(IMPR)=9.385 E(VDW )=81.228 E(ELEC)=92.913 | | E(HARM)=0.000 E(CDIH)=5.401 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3494.806 E(kin)=13355.368 temperature=500.613 | | Etotal =-16850.174 grad(E)=35.786 E(BOND)=4328.979 E(ANGL)=3587.984 | | E(DIHE)=2649.054 E(IMPR)=335.596 E(VDW )=1144.988 E(ELEC)=-28988.267 | | E(HARM)=0.000 E(CDIH)=23.900 E(NCS )=0.000 E(NOE )=67.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=832.318 E(kin)=83.067 temperature=3.114 | | Etotal =828.601 grad(E)=0.634 E(BOND)=136.752 E(ANGL)=80.787 | | E(DIHE)=134.642 E(IMPR)=29.143 E(VDW )=141.638 E(ELEC)=559.634 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=9.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-4374.212 E(kin)=13341.796 temperature=500.104 | | Etotal =-17716.008 grad(E)=35.562 E(BOND)=4181.002 E(ANGL)=3533.982 | | E(DIHE)=2603.691 E(IMPR)=339.334 E(VDW )=842.136 E(ELEC)=-29314.693 | | E(HARM)=0.000 E(CDIH)=31.127 E(NCS )=0.000 E(NOE )=67.413 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4358.708 E(kin)=13348.806 temperature=500.367 | | Etotal =-17707.513 grad(E)=35.321 E(BOND)=4225.846 E(ANGL)=3527.619 | | E(DIHE)=2584.575 E(IMPR)=346.051 E(VDW )=815.194 E(ELEC)=-29310.787 | | E(HARM)=0.000 E(CDIH)=26.263 E(NCS )=0.000 E(NOE )=77.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.922 E(kin)=69.567 temperature=2.608 | | Etotal =76.950 grad(E)=0.285 E(BOND)=61.317 E(ANGL)=54.992 | | E(DIHE)=9.701 E(IMPR)=6.139 E(VDW )=34.314 E(ELEC)=73.855 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-3540.275 E(kin)=13355.023 temperature=500.600 | | Etotal =-16895.297 grad(E)=35.762 E(BOND)=4323.551 E(ANGL)=3584.807 | | E(DIHE)=2645.660 E(IMPR)=336.146 E(VDW )=1127.630 E(ELEC)=-29005.242 | | E(HARM)=0.000 E(CDIH)=24.025 E(NCS )=0.000 E(NOE )=68.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=832.820 E(kin)=82.424 temperature=3.090 | | Etotal =829.099 grad(E)=0.629 E(BOND)=135.812 E(ANGL)=80.771 | | E(DIHE)=131.858 E(IMPR)=28.497 E(VDW )=156.495 E(ELEC)=549.710 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=9.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1056570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-4519.963 E(kin)=13439.274 temperature=503.758 | | Etotal =-17959.237 grad(E)=35.312 E(BOND)=4112.596 E(ANGL)=3518.987 | | E(DIHE)=2538.647 E(IMPR)=341.921 E(VDW )=935.980 E(ELEC)=-29506.274 | | E(HARM)=0.000 E(CDIH)=18.504 E(NCS )=0.000 E(NOE )=80.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4387.954 E(kin)=13359.222 temperature=500.757 | | Etotal =-17747.176 grad(E)=35.308 E(BOND)=4234.326 E(ANGL)=3501.668 | | E(DIHE)=2571.760 E(IMPR)=342.949 E(VDW )=885.190 E(ELEC)=-29374.677 | | E(HARM)=0.000 E(CDIH)=22.972 E(NCS )=0.000 E(NOE )=68.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.074 E(kin)=68.024 temperature=2.550 | | Etotal =105.622 grad(E)=0.282 E(BOND)=70.977 E(ANGL)=37.590 | | E(DIHE)=15.342 E(IMPR)=5.344 E(VDW )=35.058 E(ELEC)=76.776 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3582.659 E(kin)=13355.232 temperature=500.608 | | Etotal =-16937.891 grad(E)=35.739 E(BOND)=4319.090 E(ANGL)=3580.650 | | E(DIHE)=2641.965 E(IMPR)=336.487 E(VDW )=1115.508 E(ELEC)=-29023.713 | | E(HARM)=0.000 E(CDIH)=23.972 E(NCS )=0.000 E(NOE )=68.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=832.603 E(kin)=81.770 temperature=3.065 | | Etotal =829.496 grad(E)=0.625 E(BOND)=134.732 E(ANGL)=81.220 | | E(DIHE)=129.570 E(IMPR)=27.840 E(VDW )=161.615 E(ELEC)=542.079 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=9.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-4581.520 E(kin)=13463.760 temperature=504.676 | | Etotal =-18045.280 grad(E)=35.189 E(BOND)=4098.155 E(ANGL)=3550.429 | | E(DIHE)=2534.432 E(IMPR)=355.434 E(VDW )=793.138 E(ELEC)=-29448.774 | | E(HARM)=0.000 E(CDIH)=20.749 E(NCS )=0.000 E(NOE )=51.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4547.877 E(kin)=13347.580 temperature=500.321 | | Etotal =-17895.457 grad(E)=35.196 E(BOND)=4211.238 E(ANGL)=3507.159 | | E(DIHE)=2539.748 E(IMPR)=340.952 E(VDW )=896.058 E(ELEC)=-29485.341 | | E(HARM)=0.000 E(CDIH)=27.159 E(NCS )=0.000 E(NOE )=67.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.523 E(kin)=63.550 temperature=2.382 | | Etotal =71.172 grad(E)=0.236 E(BOND)=69.435 E(ANGL)=41.039 | | E(DIHE)=14.077 E(IMPR)=5.642 E(VDW )=53.315 E(ELEC)=89.123 | | E(HARM)=0.000 E(CDIH)=7.225 E(NCS )=0.000 E(NOE )=7.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3628.622 E(kin)=13354.868 temperature=500.594 | | Etotal =-16983.490 grad(E)=35.713 E(BOND)=4313.954 E(ANGL)=3577.150 | | E(DIHE)=2637.097 E(IMPR)=336.699 E(VDW )=1105.058 E(ELEC)=-29045.696 | | E(HARM)=0.000 E(CDIH)=24.124 E(NCS )=0.000 E(NOE )=68.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=838.159 E(kin)=81.012 temperature=3.037 | | Etotal =834.939 grad(E)=0.623 E(BOND)=134.333 E(ANGL)=81.288 | | E(DIHE)=128.344 E(IMPR)=27.214 E(VDW )=164.909 E(ELEC)=538.423 | | E(HARM)=0.000 E(CDIH)=5.946 E(NCS )=0.000 E(NOE )=9.456 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1059324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1059905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1060880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1061634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-4566.568 E(kin)=13351.581 temperature=500.471 | | Etotal =-17918.149 grad(E)=35.159 E(BOND)=4146.918 E(ANGL)=3531.558 | | E(DIHE)=2538.491 E(IMPR)=342.433 E(VDW )=991.521 E(ELEC)=-29545.805 | | E(HARM)=0.000 E(CDIH)=19.223 E(NCS )=0.000 E(NOE )=57.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4632.744 E(kin)=13333.375 temperature=499.788 | | Etotal =-17966.118 grad(E)=35.171 E(BOND)=4213.405 E(ANGL)=3508.169 | | E(DIHE)=2529.928 E(IMPR)=349.105 E(VDW )=867.188 E(ELEC)=-29518.989 | | E(HARM)=0.000 E(CDIH)=24.148 E(NCS )=0.000 E(NOE )=60.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.717 E(kin)=59.762 temperature=2.240 | | Etotal =77.921 grad(E)=0.175 E(BOND)=70.474 E(ANGL)=40.199 | | E(DIHE)=13.486 E(IMPR)=5.519 E(VDW )=96.140 E(ELEC)=67.204 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=4.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-3674.264 E(kin)=13353.891 temperature=500.557 | | Etotal =-17028.155 grad(E)=35.689 E(BOND)=4309.384 E(ANGL)=3574.015 | | E(DIHE)=2632.226 E(IMPR)=337.263 E(VDW )=1094.246 E(ELEC)=-29067.209 | | E(HARM)=0.000 E(CDIH)=24.125 E(NCS )=0.000 E(NOE )=67.796 | | 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 1100 steps ----------------------- | E(kin)+E(total)=845.252 E(kin)=80.293 temperature=3.010 | | Etotal =841.193 grad(E)=0.620 E(BOND)=133.752 E(ANGL)=81.162 | | E(DIHE)=127.398 E(IMPR)=26.739 E(VDW )=169.806 E(ELEC)=535.394 | | E(HARM)=0.000 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=9.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1062187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1063613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-4578.425 E(kin)=13414.128 temperature=502.815 | | Etotal =-17992.553 grad(E)=34.943 E(BOND)=4126.932 E(ANGL)=3490.215 | | E(DIHE)=2527.742 E(IMPR)=331.810 E(VDW )=957.810 E(ELEC)=-29529.692 | | E(HARM)=0.000 E(CDIH)=30.406 E(NCS )=0.000 E(NOE )=72.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4496.050 E(kin)=13341.124 temperature=500.079 | | Etotal =-17837.174 grad(E)=35.289 E(BOND)=4228.850 E(ANGL)=3520.425 | | E(DIHE)=2529.637 E(IMPR)=349.376 E(VDW )=999.344 E(ELEC)=-29560.821 | | E(HARM)=0.000 E(CDIH)=26.695 E(NCS )=0.000 E(NOE )=69.320 | | 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)=58.479 E(kin)=67.496 temperature=2.530 | | Etotal =85.205 grad(E)=0.153 E(BOND)=60.817 E(ANGL)=40.738 | | E(DIHE)=10.659 E(IMPR)=9.138 E(VDW )=25.188 E(ELEC)=45.374 | | E(HARM)=0.000 E(CDIH)=5.984 E(NCS )=0.000 E(NOE )=11.480 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-3709.993 E(kin)=13353.336 temperature=500.537 | | Etotal =-17063.329 grad(E)=35.671 E(BOND)=4305.882 E(ANGL)=3571.685 | | E(DIHE)=2627.766 E(IMPR)=337.790 E(VDW )=1090.120 E(ELEC)=-29088.670 | | E(HARM)=0.000 E(CDIH)=24.237 E(NCS )=0.000 E(NOE )=67.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=843.577 E(kin)=79.822 temperature=2.992 | | Etotal =839.271 grad(E)=0.612 E(BOND)=132.447 E(ANGL)=80.576 | | E(DIHE)=126.361 E(IMPR)=26.337 E(VDW )=167.280 E(ELEC)=533.297 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=9.507 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1063847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-4640.367 E(kin)=13338.513 temperature=499.981 | | Etotal =-17978.880 grad(E)=34.901 E(BOND)=4163.654 E(ANGL)=3510.366 | | E(DIHE)=2540.087 E(IMPR)=336.692 E(VDW )=906.563 E(ELEC)=-29529.987 | | E(HARM)=0.000 E(CDIH)=29.810 E(NCS )=0.000 E(NOE )=63.936 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4627.335 E(kin)=13344.788 temperature=500.216 | | Etotal =-17972.123 grad(E)=35.185 E(BOND)=4215.755 E(ANGL)=3490.471 | | E(DIHE)=2528.361 E(IMPR)=337.392 E(VDW )=908.329 E(ELEC)=-29541.447 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=67.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.783 E(kin)=56.044 temperature=2.101 | | Etotal =58.651 grad(E)=0.141 E(BOND)=59.371 E(ANGL)=38.486 | | E(DIHE)=9.522 E(IMPR)=6.573 E(VDW )=43.799 E(ELEC)=54.262 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=5.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-3748.216 E(kin)=13352.980 temperature=500.523 | | Etotal =-17101.196 grad(E)=35.651 E(BOND)=4302.127 E(ANGL)=3568.301 | | E(DIHE)=2623.624 E(IMPR)=337.773 E(VDW )=1082.545 E(ELEC)=-29107.536 | | E(HARM)=0.000 E(CDIH)=24.126 E(NCS )=0.000 E(NOE )=67.845 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=845.942 E(kin)=78.992 temperature=2.961 | | Etotal =841.516 grad(E)=0.608 E(BOND)=131.463 E(ANGL)=80.914 | | E(DIHE)=125.300 E(IMPR)=25.818 E(VDW )=167.977 E(ELEC)=529.966 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=9.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-4574.866 E(kin)=13312.413 temperature=499.003 | | Etotal =-17887.279 grad(E)=35.267 E(BOND)=4254.172 E(ANGL)=3442.506 | | E(DIHE)=2516.879 E(IMPR)=330.065 E(VDW )=786.678 E(ELEC)=-29318.476 | | E(HARM)=0.000 E(CDIH)=25.067 E(NCS )=0.000 E(NOE )=75.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4515.397 E(kin)=13331.670 temperature=499.725 | | Etotal =-17847.068 grad(E)=35.256 E(BOND)=4224.517 E(ANGL)=3503.524 | | E(DIHE)=2524.945 E(IMPR)=328.153 E(VDW )=779.210 E(ELEC)=-29298.909 | | E(HARM)=0.000 E(CDIH)=26.622 E(NCS )=0.000 E(NOE )=64.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.013 E(kin)=63.555 temperature=2.382 | | Etotal =75.577 grad(E)=0.117 E(BOND)=60.179 E(ANGL)=35.281 | | E(DIHE)=5.214 E(IMPR)=9.357 E(VDW )=67.666 E(ELEC)=114.696 | | E(HARM)=0.000 E(CDIH)=5.687 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-3778.903 E(kin)=13352.127 temperature=500.491 | | Etotal =-17131.031 grad(E)=35.635 E(BOND)=4299.022 E(ANGL)=3565.710 | | E(DIHE)=2619.677 E(IMPR)=337.388 E(VDW )=1070.412 E(ELEC)=-29115.191 | | E(HARM)=0.000 E(CDIH)=24.226 E(NCS )=0.000 E(NOE )=67.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=842.469 E(kin)=78.544 temperature=2.944 | | Etotal =837.505 grad(E)=0.601 E(BOND)=130.259 E(ANGL)=80.598 | | E(DIHE)=124.287 E(IMPR)=25.435 E(VDW )=175.510 E(ELEC)=521.117 | | E(HARM)=0.000 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=9.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-4643.831 E(kin)=13283.750 temperature=497.928 | | Etotal =-17927.580 grad(E)=35.152 E(BOND)=4193.792 E(ANGL)=3549.769 | | E(DIHE)=2563.273 E(IMPR)=322.045 E(VDW )=746.788 E(ELEC)=-29397.249 | | E(HARM)=0.000 E(CDIH)=28.161 E(NCS )=0.000 E(NOE )=65.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4575.025 E(kin)=13346.829 temperature=500.293 | | Etotal =-17921.854 grad(E)=35.200 E(BOND)=4221.211 E(ANGL)=3491.324 | | E(DIHE)=2541.670 E(IMPR)=332.855 E(VDW )=756.854 E(ELEC)=-29357.891 | | E(HARM)=0.000 E(CDIH)=24.124 E(NCS )=0.000 E(NOE )=68.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.387 E(kin)=56.726 temperature=2.126 | | Etotal =76.229 grad(E)=0.152 E(BOND)=42.941 E(ANGL)=48.664 | | E(DIHE)=10.563 E(IMPR)=7.560 E(VDW )=28.500 E(ELEC)=74.839 | | E(HARM)=0.000 E(CDIH)=3.996 E(NCS )=0.000 E(NOE )=12.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3809.523 E(kin)=13351.924 temperature=500.484 | | Etotal =-17161.447 grad(E)=35.618 E(BOND)=4296.030 E(ANGL)=3562.849 | | E(DIHE)=2616.676 E(IMPR)=337.214 E(VDW )=1058.352 E(ELEC)=-29124.526 | | E(HARM)=0.000 E(CDIH)=24.222 E(NCS )=0.000 E(NOE )=67.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=840.241 E(kin)=77.825 temperature=2.917 | | Etotal =835.338 grad(E)=0.596 E(BOND)=128.879 E(ANGL)=80.882 | | E(DIHE)=122.810 E(IMPR)=25.000 E(VDW )=182.446 E(ELEC)=513.334 | | E(HARM)=0.000 E(CDIH)=5.839 E(NCS )=0.000 E(NOE )=9.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1064198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-4673.168 E(kin)=13282.775 temperature=497.892 | | Etotal =-17955.943 grad(E)=35.166 E(BOND)=4222.079 E(ANGL)=3556.978 | | E(DIHE)=2543.577 E(IMPR)=300.771 E(VDW )=883.638 E(ELEC)=-29535.414 | | E(HARM)=0.000 E(CDIH)=18.097 E(NCS )=0.000 E(NOE )=54.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4606.250 E(kin)=13342.717 temperature=500.139 | | Etotal =-17948.967 grad(E)=35.133 E(BOND)=4204.269 E(ANGL)=3543.080 | | E(DIHE)=2536.636 E(IMPR)=327.423 E(VDW )=822.792 E(ELEC)=-29472.675 | | E(HARM)=0.000 E(CDIH)=25.215 E(NCS )=0.000 E(NOE )=64.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.088 E(kin)=53.244 temperature=1.996 | | Etotal =66.477 grad(E)=0.203 E(BOND)=50.734 E(ANGL)=56.447 | | E(DIHE)=17.194 E(IMPR)=12.420 E(VDW )=99.606 E(ELEC)=100.535 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=5.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-3839.032 E(kin)=13351.583 temperature=500.471 | | Etotal =-17190.614 grad(E)=35.600 E(BOND)=4292.631 E(ANGL)=3562.117 | | E(DIHE)=2613.712 E(IMPR)=336.851 E(VDW )=1049.627 E(ELEC)=-29137.420 | | E(HARM)=0.000 E(CDIH)=24.258 E(NCS )=0.000 E(NOE )=67.609 | | 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 1350 steps ----------------------- | E(kin)+E(total)=838.186 E(kin)=77.074 temperature=2.889 | | Etotal =833.204 grad(E)=0.593 E(BOND)=128.024 E(ANGL)=80.197 | | E(DIHE)=121.504 E(IMPR)=24.718 E(VDW )=185.473 E(ELEC)=508.379 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=9.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1064978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1064864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-4623.022 E(kin)=13389.577 temperature=501.895 | | Etotal =-18012.599 grad(E)=35.183 E(BOND)=4244.489 E(ANGL)=3526.265 | | E(DIHE)=2555.812 E(IMPR)=332.934 E(VDW )=611.788 E(ELEC)=-29373.173 | | E(HARM)=0.000 E(CDIH)=27.726 E(NCS )=0.000 E(NOE )=61.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4605.961 E(kin)=13337.074 temperature=499.927 | | Etotal =-17943.034 grad(E)=35.136 E(BOND)=4204.711 E(ANGL)=3501.240 | | E(DIHE)=2545.226 E(IMPR)=319.555 E(VDW )=755.021 E(ELEC)=-29351.291 | | E(HARM)=0.000 E(CDIH)=24.319 E(NCS )=0.000 E(NOE )=58.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.301 E(kin)=54.058 temperature=2.026 | | Etotal =59.805 grad(E)=0.226 E(BOND)=56.790 E(ANGL)=45.381 | | E(DIHE)=16.330 E(IMPR)=10.655 E(VDW )=86.684 E(ELEC)=69.616 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=5.651 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-3866.422 E(kin)=13351.065 temperature=500.451 | | Etotal =-17217.486 grad(E)=35.584 E(BOND)=4289.491 E(ANGL)=3559.942 | | E(DIHE)=2611.266 E(IMPR)=336.234 E(VDW )=1039.106 E(ELEC)=-29145.058 | | E(HARM)=0.000 E(CDIH)=24.261 E(NCS )=0.000 E(NOE )=67.272 | | 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 1400 steps ----------------------- | E(kin)+E(total)=835.317 E(kin)=76.419 temperature=2.864 | | Etotal =830.096 grad(E)=0.591 E(BOND)=127.225 E(ANGL)=80.019 | | E(DIHE)=120.029 E(IMPR)=24.567 E(VDW )=190.864 E(ELEC)=500.966 | | E(HARM)=0.000 E(CDIH)=5.849 E(NCS )=0.000 E(NOE )=9.411 | | 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 1065409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-4539.420 E(kin)=13304.599 temperature=498.710 | | Etotal =-17844.019 grad(E)=35.182 E(BOND)=4344.877 E(ANGL)=3500.116 | | E(DIHE)=2546.575 E(IMPR)=340.270 E(VDW )=768.593 E(ELEC)=-29444.300 | | E(HARM)=0.000 E(CDIH)=28.221 E(NCS )=0.000 E(NOE )=71.629 | | 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)=-4581.549 E(kin)=13325.703 temperature=499.501 | | Etotal =-17907.252 grad(E)=35.154 E(BOND)=4203.184 E(ANGL)=3510.738 | | E(DIHE)=2554.133 E(IMPR)=337.034 E(VDW )=748.083 E(ELEC)=-29353.910 | | E(HARM)=0.000 E(CDIH)=24.739 E(NCS )=0.000 E(NOE )=68.747 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.076 E(kin)=59.266 temperature=2.222 | | Etotal =78.391 grad(E)=0.277 E(BOND)=65.507 E(ANGL)=50.644 | | E(DIHE)=12.764 E(IMPR)=6.859 E(VDW )=57.965 E(ELEC)=66.791 | | E(HARM)=0.000 E(CDIH)=4.082 E(NCS )=0.000 E(NOE )=10.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-3891.082 E(kin)=13350.190 temperature=500.419 | | Etotal =-17241.271 grad(E)=35.569 E(BOND)=4286.515 E(ANGL)=3558.246 | | E(DIHE)=2609.296 E(IMPR)=336.261 E(VDW )=1029.070 E(ELEC)=-29152.260 | | E(HARM)=0.000 E(CDIH)=24.277 E(NCS )=0.000 E(NOE )=67.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=831.155 E(kin)=76.033 temperature=2.850 | | Etotal =825.440 grad(E)=0.588 E(BOND)=126.586 E(ANGL)=79.695 | | E(DIHE)=118.425 E(IMPR)=24.174 E(VDW )=195.214 E(ELEC)=493.882 | | E(HARM)=0.000 E(CDIH)=5.797 E(NCS )=0.000 E(NOE )=9.448 | | 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 1065437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1065767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-4525.512 E(kin)=13433.869 temperature=503.555 | | Etotal =-17959.381 grad(E)=34.940 E(BOND)=4226.928 E(ANGL)=3436.475 | | E(DIHE)=2550.293 E(IMPR)=320.333 E(VDW )=737.258 E(ELEC)=-29314.915 | | E(HARM)=0.000 E(CDIH)=25.567 E(NCS )=0.000 E(NOE )=58.681 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4566.616 E(kin)=13339.795 temperature=500.029 | | Etotal =-17906.411 grad(E)=35.149 E(BOND)=4204.336 E(ANGL)=3529.001 | | E(DIHE)=2550.910 E(IMPR)=341.376 E(VDW )=729.536 E(ELEC)=-29344.621 | | E(HARM)=0.000 E(CDIH)=24.319 E(NCS )=0.000 E(NOE )=58.733 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.471 E(kin)=62.156 temperature=2.330 | | Etotal =70.798 grad(E)=0.271 E(BOND)=54.560 E(ANGL)=57.940 | | E(DIHE)=11.066 E(IMPR)=12.039 E(VDW )=37.682 E(ELEC)=52.053 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=7.030 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-3913.599 E(kin)=13349.843 temperature=500.406 | | Etotal =-17263.443 grad(E)=35.555 E(BOND)=4283.776 E(ANGL)=3557.271 | | E(DIHE)=2607.350 E(IMPR)=336.432 E(VDW )=1019.086 E(ELEC)=-29158.672 | | E(HARM)=0.000 E(CDIH)=24.278 E(NCS )=0.000 E(NOE )=67.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=826.158 E(kin)=75.635 temperature=2.835 | | Etotal =820.403 grad(E)=0.585 E(BOND)=125.725 E(ANGL)=79.240 | | E(DIHE)=116.923 E(IMPR)=23.886 E(VDW )=199.440 E(ELEC)=486.900 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=9.504 | | 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 1066005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-4623.128 E(kin)=13446.716 temperature=504.037 | | Etotal =-18069.844 grad(E)=34.550 E(BOND)=4134.670 E(ANGL)=3464.026 | | E(DIHE)=2510.335 E(IMPR)=329.672 E(VDW )=758.942 E(ELEC)=-29348.637 | | E(HARM)=0.000 E(CDIH)=19.941 E(NCS )=0.000 E(NOE )=61.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4585.743 E(kin)=13350.020 temperature=500.412 | | Etotal =-17935.762 grad(E)=35.130 E(BOND)=4203.418 E(ANGL)=3522.448 | | E(DIHE)=2528.410 E(IMPR)=322.373 E(VDW )=776.427 E(ELEC)=-29373.825 | | E(HARM)=0.000 E(CDIH)=23.640 E(NCS )=0.000 E(NOE )=61.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.180 E(kin)=80.639 temperature=3.023 | | Etotal =94.497 grad(E)=0.345 E(BOND)=53.459 E(ANGL)=58.757 | | E(DIHE)=10.763 E(IMPR)=6.259 E(VDW )=38.559 E(ELEC)=62.729 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=9.552 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3935.281 E(kin)=13349.849 temperature=500.406 | | Etotal =-17285.131 grad(E)=35.541 E(BOND)=4281.184 E(ANGL)=3556.148 | | E(DIHE)=2604.803 E(IMPR)=335.978 E(VDW )=1011.258 E(ELEC)=-29165.613 | | E(HARM)=0.000 E(CDIH)=24.258 E(NCS )=0.000 E(NOE )=66.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=821.412 E(kin)=75.801 temperature=2.841 | | Etotal =815.934 grad(E)=0.584 E(BOND)=124.862 E(ANGL)=78.903 | | E(DIHE)=115.880 E(IMPR)=23.656 E(VDW )=200.946 E(ELEC)=480.620 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=9.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1066887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1066830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-4616.226 E(kin)=13352.583 temperature=500.508 | | Etotal =-17968.810 grad(E)=34.823 E(BOND)=4099.684 E(ANGL)=3579.619 | | E(DIHE)=2547.101 E(IMPR)=323.454 E(VDW )=672.471 E(ELEC)=-29301.905 | | E(HARM)=0.000 E(CDIH)=28.013 E(NCS )=0.000 E(NOE )=82.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4681.319 E(kin)=13336.917 temperature=499.921 | | Etotal =-18018.236 grad(E)=35.052 E(BOND)=4180.267 E(ANGL)=3537.278 | | E(DIHE)=2524.089 E(IMPR)=321.591 E(VDW )=722.030 E(ELEC)=-29393.044 | | E(HARM)=0.000 E(CDIH)=22.290 E(NCS )=0.000 E(NOE )=67.264 | | 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)=33.731 E(kin)=66.647 temperature=2.498 | | Etotal =76.099 grad(E)=0.297 E(BOND)=58.682 E(ANGL)=63.726 | | E(DIHE)=15.752 E(IMPR)=5.595 E(VDW )=28.681 E(ELEC)=50.303 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=9.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-3958.595 E(kin)=13349.445 temperature=500.391 | | Etotal =-17308.040 grad(E)=35.526 E(BOND)=4278.030 E(ANGL)=3555.558 | | E(DIHE)=2602.281 E(IMPR)=335.529 E(VDW )=1002.220 E(ELEC)=-29172.720 | | E(HARM)=0.000 E(CDIH)=24.196 E(NCS )=0.000 E(NOE )=66.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=818.852 E(kin)=75.565 temperature=2.832 | | Etotal =813.262 grad(E)=0.583 E(BOND)=124.577 E(ANGL)=78.542 | | E(DIHE)=114.950 E(IMPR)=23.438 E(VDW )=204.146 E(ELEC)=474.786 | | E(HARM)=0.000 E(CDIH)=5.715 E(NCS )=0.000 E(NOE )=9.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1067198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1067872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-4658.817 E(kin)=13354.636 temperature=500.585 | | Etotal =-18013.452 grad(E)=35.172 E(BOND)=4175.344 E(ANGL)=3537.857 | | E(DIHE)=2520.153 E(IMPR)=323.573 E(VDW )=771.127 E(ELEC)=-29424.560 | | E(HARM)=0.000 E(CDIH)=31.886 E(NCS )=0.000 E(NOE )=51.167 | | 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)=-4613.706 E(kin)=13346.670 temperature=500.287 | | Etotal =-17960.376 grad(E)=35.096 E(BOND)=4192.966 E(ANGL)=3558.173 | | E(DIHE)=2523.026 E(IMPR)=334.083 E(VDW )=706.380 E(ELEC)=-29359.845 | | E(HARM)=0.000 E(CDIH)=24.885 E(NCS )=0.000 E(NOE )=59.956 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.884 E(kin)=62.132 temperature=2.329 | | Etotal =69.701 grad(E)=0.274 E(BOND)=55.670 E(ANGL)=56.858 | | E(DIHE)=13.333 E(IMPR)=5.911 E(VDW )=52.160 E(ELEC)=69.926 | | E(HARM)=0.000 E(CDIH)=5.857 E(NCS )=0.000 E(NOE )=10.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-3978.447 E(kin)=13349.361 temperature=500.388 | | Etotal =-17327.808 grad(E)=35.513 E(BOND)=4275.452 E(ANGL)=3555.637 | | E(DIHE)=2599.879 E(IMPR)=335.485 E(VDW )=993.255 E(ELEC)=-29178.390 | | E(HARM)=0.000 E(CDIH)=24.217 E(NCS )=0.000 E(NOE )=66.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=814.143 E(kin)=75.195 temperature=2.819 | | Etotal =808.706 grad(E)=0.581 E(BOND)=123.918 E(ANGL)=77.975 | | E(DIHE)=114.031 E(IMPR)=23.105 E(VDW )=207.526 E(ELEC)=468.794 | | E(HARM)=0.000 E(CDIH)=5.720 E(NCS )=0.000 E(NOE )=9.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1068609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1068945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-4700.820 E(kin)=13360.930 temperature=500.821 | | Etotal =-18061.751 grad(E)=35.034 E(BOND)=4141.998 E(ANGL)=3540.913 | | E(DIHE)=2523.225 E(IMPR)=332.765 E(VDW )=770.436 E(ELEC)=-29464.435 | | E(HARM)=0.000 E(CDIH)=28.943 E(NCS )=0.000 E(NOE )=64.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4714.070 E(kin)=13344.080 temperature=500.190 | | Etotal =-18058.150 grad(E)=35.064 E(BOND)=4190.121 E(ANGL)=3492.833 | | E(DIHE)=2535.458 E(IMPR)=328.603 E(VDW )=784.137 E(ELEC)=-29476.446 | | E(HARM)=0.000 E(CDIH)=26.727 E(NCS )=0.000 E(NOE )=60.417 | | 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)=41.386 E(kin)=81.433 temperature=3.052 | | Etotal =84.700 grad(E)=0.272 E(BOND)=60.926 E(ANGL)=45.611 | | E(DIHE)=15.216 E(IMPR)=9.366 E(VDW )=37.710 E(ELEC)=66.869 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=11.314 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-4000.083 E(kin)=13349.206 temperature=500.382 | | Etotal =-17349.288 grad(E)=35.500 E(BOND)=4272.942 E(ANGL)=3553.790 | | E(DIHE)=2597.985 E(IMPR)=335.282 E(VDW )=987.104 E(ELEC)=-29187.157 | | E(HARM)=0.000 E(CDIH)=24.291 E(NCS )=0.000 E(NOE )=66.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=811.685 E(kin)=75.391 temperature=2.826 | | Etotal =806.354 grad(E)=0.579 E(BOND)=123.373 E(ANGL)=77.943 | | E(DIHE)=112.898 E(IMPR)=22.848 E(VDW )=207.583 E(ELEC)=464.728 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=9.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-4678.066 E(kin)=13333.225 temperature=499.783 | | Etotal =-18011.291 grad(E)=35.380 E(BOND)=4210.230 E(ANGL)=3565.410 | | E(DIHE)=2524.243 E(IMPR)=331.658 E(VDW )=994.580 E(ELEC)=-29720.361 | | E(HARM)=0.000 E(CDIH)=25.244 E(NCS )=0.000 E(NOE )=57.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4699.925 E(kin)=13336.375 temperature=499.901 | | Etotal =-18036.300 grad(E)=35.116 E(BOND)=4183.335 E(ANGL)=3513.199 | | E(DIHE)=2524.173 E(IMPR)=325.031 E(VDW )=883.793 E(ELEC)=-29550.811 | | E(HARM)=0.000 E(CDIH)=23.952 E(NCS )=0.000 E(NOE )=61.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.039 E(kin)=46.929 temperature=1.759 | | Etotal =56.232 grad(E)=0.168 E(BOND)=59.780 E(ANGL)=34.803 | | E(DIHE)=12.655 E(IMPR)=5.273 E(VDW )=75.217 E(ELEC)=89.618 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=3.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-4020.078 E(kin)=13348.839 temperature=500.368 | | Etotal =-17368.917 grad(E)=35.489 E(BOND)=4270.382 E(ANGL)=3552.630 | | E(DIHE)=2595.876 E(IMPR)=334.990 E(VDW )=984.153 E(ELEC)=-29197.547 | | E(HARM)=0.000 E(CDIH)=24.281 E(NCS )=0.000 E(NOE )=66.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=808.477 E(kin)=74.759 temperature=2.802 | | Etotal =803.007 grad(E)=0.575 E(BOND)=122.927 E(ANGL)=77.342 | | E(DIHE)=111.971 E(IMPR)=22.602 E(VDW )=205.712 E(ELEC)=462.278 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-4725.847 E(kin)=13361.677 temperature=500.849 | | Etotal =-18087.523 grad(E)=35.047 E(BOND)=4124.199 E(ANGL)=3544.655 | | E(DIHE)=2506.683 E(IMPR)=326.085 E(VDW )=881.158 E(ELEC)=-29559.629 | | E(HARM)=0.000 E(CDIH)=29.191 E(NCS )=0.000 E(NOE )=60.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4749.331 E(kin)=13345.339 temperature=500.237 | | Etotal =-18094.670 grad(E)=35.024 E(BOND)=4175.622 E(ANGL)=3478.732 | | E(DIHE)=2515.339 E(IMPR)=332.588 E(VDW )=908.694 E(ELEC)=-29591.563 | | E(HARM)=0.000 E(CDIH)=24.595 E(NCS )=0.000 E(NOE )=61.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.480 E(kin)=54.698 temperature=2.050 | | Etotal =52.921 grad(E)=0.188 E(BOND)=60.644 E(ANGL)=38.843 | | E(DIHE)=11.956 E(IMPR)=7.207 E(VDW )=48.228 E(ELEC)=78.871 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=9.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-4040.335 E(kin)=13348.742 temperature=500.364 | | Etotal =-17389.077 grad(E)=35.476 E(BOND)=4267.750 E(ANGL)=3550.577 | | E(DIHE)=2593.639 E(IMPR)=334.923 E(VDW )=982.057 E(ELEC)=-29208.492 | | E(HARM)=0.000 E(CDIH)=24.290 E(NCS )=0.000 E(NOE )=66.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=806.137 E(kin)=74.277 temperature=2.784 | | Etotal =800.756 grad(E)=0.573 E(BOND)=122.621 E(ANGL)=77.492 | | E(DIHE)=111.213 E(IMPR)=22.322 E(VDW )=203.372 E(ELEC)=460.576 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=9.718 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1071853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-4537.294 E(kin)=13247.770 temperature=496.580 | | Etotal =-17785.064 grad(E)=35.677 E(BOND)=4253.785 E(ANGL)=3503.222 | | E(DIHE)=2518.352 E(IMPR)=338.578 E(VDW )=682.383 E(ELEC)=-29165.323 | | E(HARM)=0.000 E(CDIH)=22.250 E(NCS )=0.000 E(NOE )=61.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4665.618 E(kin)=13315.492 temperature=499.118 | | Etotal =-17981.109 grad(E)=35.116 E(BOND)=4190.573 E(ANGL)=3487.531 | | E(DIHE)=2503.480 E(IMPR)=335.902 E(VDW )=801.645 E(ELEC)=-29391.894 | | E(HARM)=0.000 E(CDIH)=22.782 E(NCS )=0.000 E(NOE )=68.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.322 E(kin)=58.161 temperature=2.180 | | Etotal =101.550 grad(E)=0.220 E(BOND)=55.588 E(ANGL)=41.497 | | E(DIHE)=11.246 E(IMPR)=9.741 E(VDW )=47.575 E(ELEC)=112.962 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=7.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-4057.235 E(kin)=13347.843 temperature=500.331 | | Etotal =-17405.078 grad(E)=35.466 E(BOND)=4265.664 E(ANGL)=3548.873 | | E(DIHE)=2591.202 E(IMPR)=334.949 E(VDW )=977.181 E(ELEC)=-29213.448 | | E(HARM)=0.000 E(CDIH)=24.249 E(NCS )=0.000 E(NOE )=66.252 | | 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 1850 steps ----------------------- | E(kin)+E(total)=801.708 E(kin)=74.085 temperature=2.777 | | Etotal =795.850 grad(E)=0.569 E(BOND)=121.942 E(ANGL)=77.420 | | E(DIHE)=110.686 E(IMPR)=22.077 E(VDW )=202.878 E(ELEC)=455.661 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=9.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-4556.039 E(kin)=13369.361 temperature=501.137 | | Etotal =-17925.400 grad(E)=35.005 E(BOND)=4092.617 E(ANGL)=3481.291 | | E(DIHE)=2527.821 E(IMPR)=319.953 E(VDW )=701.570 E(ELEC)=-29143.931 | | E(HARM)=0.000 E(CDIH)=29.064 E(NCS )=0.000 E(NOE )=66.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4602.351 E(kin)=13342.048 temperature=500.114 | | Etotal =-17944.400 grad(E)=35.094 E(BOND)=4177.865 E(ANGL)=3474.823 | | E(DIHE)=2519.885 E(IMPR)=330.405 E(VDW )=705.488 E(ELEC)=-29249.160 | | E(HARM)=0.000 E(CDIH)=23.681 E(NCS )=0.000 E(NOE )=72.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.088 E(kin)=57.505 temperature=2.156 | | Etotal =66.867 grad(E)=0.289 E(BOND)=61.280 E(ANGL)=43.290 | | E(DIHE)=10.830 E(IMPR)=9.428 E(VDW )=35.094 E(ELEC)=59.712 | | E(HARM)=0.000 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=3.629 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-4071.580 E(kin)=13347.691 temperature=500.325 | | Etotal =-17419.271 grad(E)=35.456 E(BOND)=4263.354 E(ANGL)=3546.925 | | E(DIHE)=2589.325 E(IMPR)=334.830 E(VDW )=970.031 E(ELEC)=-29214.388 | | E(HARM)=0.000 E(CDIH)=24.234 E(NCS )=0.000 E(NOE )=66.419 | | 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 1900 steps ----------------------- | E(kin)+E(total)=795.907 E(kin)=73.702 temperature=2.763 | | Etotal =790.114 grad(E)=0.567 E(BOND)=121.552 E(ANGL)=77.627 | | E(DIHE)=109.829 E(IMPR)=21.850 E(VDW )=204.939 E(ELEC)=449.766 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=9.626 | | 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 1070845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-4496.265 E(kin)=13342.212 temperature=500.120 | | Etotal =-17838.478 grad(E)=35.115 E(BOND)=4113.552 E(ANGL)=3587.371 | | E(DIHE)=2538.040 E(IMPR)=320.338 E(VDW )=702.080 E(ELEC)=-29187.869 | | E(HARM)=0.000 E(CDIH)=36.892 E(NCS )=0.000 E(NOE )=51.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4468.575 E(kin)=13331.831 temperature=499.731 | | Etotal =-17800.406 grad(E)=35.199 E(BOND)=4198.436 E(ANGL)=3511.206 | | E(DIHE)=2558.218 E(IMPR)=322.996 E(VDW )=701.078 E(ELEC)=-29187.943 | | E(HARM)=0.000 E(CDIH)=25.066 E(NCS )=0.000 E(NOE )=70.537 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.650 E(kin)=51.998 temperature=1.949 | | Etotal =60.713 grad(E)=0.221 E(BOND)=46.328 E(ANGL)=42.469 | | E(DIHE)=14.045 E(IMPR)=3.495 E(VDW )=20.975 E(ELEC)=43.594 | | E(HARM)=0.000 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-4081.759 E(kin)=13347.284 temperature=500.310 | | Etotal =-17429.043 grad(E)=35.450 E(BOND)=4261.689 E(ANGL)=3546.009 | | E(DIHE)=2588.528 E(IMPR)=334.526 E(VDW )=963.134 E(ELEC)=-29213.710 | | E(HARM)=0.000 E(CDIH)=24.256 E(NCS )=0.000 E(NOE )=66.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=788.171 E(kin)=73.269 temperature=2.746 | | Etotal =782.302 grad(E)=0.562 E(BOND)=120.649 E(ANGL)=77.133 | | E(DIHE)=108.546 E(IMPR)=21.656 E(VDW )=206.741 E(ELEC)=444.037 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=9.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1069704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-4393.828 E(kin)=13313.547 temperature=499.045 | | Etotal =-17707.375 grad(E)=35.380 E(BOND)=4254.868 E(ANGL)=3531.293 | | E(DIHE)=2518.823 E(IMPR)=341.963 E(VDW )=657.781 E(ELEC)=-29099.357 | | E(HARM)=0.000 E(CDIH)=28.819 E(NCS )=0.000 E(NOE )=58.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4487.587 E(kin)=13325.911 temperature=499.509 | | Etotal =-17813.499 grad(E)=35.178 E(BOND)=4192.251 E(ANGL)=3553.131 | | E(DIHE)=2525.543 E(IMPR)=337.725 E(VDW )=638.667 E(ELEC)=-29147.118 | | E(HARM)=0.000 E(CDIH)=27.217 E(NCS )=0.000 E(NOE )=59.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.848 E(kin)=49.826 temperature=1.868 | | Etotal =74.033 grad(E)=0.127 E(BOND)=57.254 E(ANGL)=48.817 | | E(DIHE)=8.905 E(IMPR)=6.673 E(VDW )=49.113 E(ELEC)=68.580 | | E(HARM)=0.000 E(CDIH)=6.795 E(NCS )=0.000 E(NOE )=4.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-4091.905 E(kin)=13346.750 temperature=500.290 | | Etotal =-17438.655 grad(E)=35.443 E(BOND)=4259.953 E(ANGL)=3546.187 | | E(DIHE)=2586.953 E(IMPR)=334.606 E(VDW )=955.023 E(ELEC)=-29212.045 | | E(HARM)=0.000 E(CDIH)=24.330 E(NCS )=0.000 E(NOE )=66.339 | | 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 2000 steps ----------------------- | E(kin)+E(total)=780.870 E(kin)=72.851 temperature=2.731 | | Etotal =774.878 grad(E)=0.557 E(BOND)=119.966 E(ANGL)=76.561 | | E(DIHE)=107.640 E(IMPR)=21.416 E(VDW )=210.475 E(ELEC)=438.708 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=9.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 8950 SELRPN: 0 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.04095 0.03039 -0.04257 ang. mom. [amu A/ps] :-313557.65431-134168.82333 102013.46675 kin. ener. [Kcal/mol] : 2.35958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 21822 exclusions, 7197 interactions(1-4) and 14625 GB exclusions NBONDS: found 1069766 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)=-2496.121 E(kin)=13377.191 temperature=501.431 | | Etotal =-15873.313 grad(E)=34.881 E(BOND)=4181.540 E(ANGL)=3622.683 | | E(DIHE)=4198.038 E(IMPR)=478.748 E(VDW )=657.781 E(ELEC)=-29099.357 | | E(HARM)=0.000 E(CDIH)=28.819 E(NCS )=0.000 E(NOE )=58.435 | | 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 1069635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1069897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2877.721 E(kin)=13427.681 temperature=503.323 | | Etotal =-16305.402 grad(E)=34.840 E(BOND)=4203.535 E(ANGL)=3506.412 | | E(DIHE)=3998.019 E(IMPR)=402.755 E(VDW )=830.166 E(ELEC)=-29345.499 | | E(HARM)=0.000 E(CDIH)=19.367 E(NCS )=0.000 E(NOE )=79.843 | | 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)=-2651.322 E(kin)=13387.409 temperature=501.814 | | Etotal =-16038.730 grad(E)=35.495 E(BOND)=4280.475 E(ANGL)=3634.641 | | E(DIHE)=4051.139 E(IMPR)=425.782 E(VDW )=699.293 E(ELEC)=-29217.169 | | E(HARM)=0.000 E(CDIH)=25.891 E(NCS )=0.000 E(NOE )=61.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=147.170 E(kin)=99.011 temperature=3.711 | | Etotal =183.600 grad(E)=0.508 E(BOND)=63.724 E(ANGL)=88.353 | | E(DIHE)=56.672 E(IMPR)=20.989 E(VDW )=65.934 E(ELEC)=79.031 | | E(HARM)=0.000 E(CDIH)=6.701 E(NCS )=0.000 E(NOE )=9.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1070477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1070928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2952.713 E(kin)=13397.855 temperature=502.205 | | Etotal =-16350.567 grad(E)=35.322 E(BOND)=4171.045 E(ANGL)=3532.804 | | E(DIHE)=3976.511 E(IMPR)=425.983 E(VDW )=657.543 E(ELEC)=-29219.639 | | E(HARM)=0.000 E(CDIH)=21.849 E(NCS )=0.000 E(NOE )=83.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2944.229 E(kin)=13351.053 temperature=500.451 | | Etotal =-16295.282 grad(E)=35.327 E(BOND)=4251.105 E(ANGL)=3542.713 | | E(DIHE)=3986.163 E(IMPR)=417.427 E(VDW )=739.968 E(ELEC)=-29327.798 | | E(HARM)=0.000 E(CDIH)=23.891 E(NCS )=0.000 E(NOE )=71.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.479 E(kin)=73.788 temperature=2.766 | | Etotal =85.256 grad(E)=0.380 E(BOND)=53.517 E(ANGL)=67.628 | | E(DIHE)=12.102 E(IMPR)=9.841 E(VDW )=49.385 E(ELEC)=45.436 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2797.776 E(kin)=13369.231 temperature=501.132 | | Etotal =-16167.006 grad(E)=35.411 E(BOND)=4265.790 E(ANGL)=3588.677 | | E(DIHE)=4018.651 E(IMPR)=421.605 E(VDW )=719.630 E(ELEC)=-29272.484 | | E(HARM)=0.000 E(CDIH)=24.891 E(NCS )=0.000 E(NOE )=66.234 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.393 E(kin)=89.187 temperature=3.343 | | Etotal =192.207 grad(E)=0.456 E(BOND)=60.647 E(ANGL)=91.119 | | E(DIHE)=52.293 E(IMPR)=16.916 E(VDW )=61.699 E(ELEC)=84.940 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=9.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1071452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1071902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3125.878 E(kin)=13190.078 temperature=494.417 | | Etotal =-16315.956 grad(E)=35.590 E(BOND)=4235.907 E(ANGL)=3687.594 | | E(DIHE)=3962.062 E(IMPR)=412.746 E(VDW )=812.254 E(ELEC)=-29524.517 | | E(HARM)=0.000 E(CDIH)=26.018 E(NCS )=0.000 E(NOE )=71.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3071.906 E(kin)=13356.705 temperature=500.663 | | Etotal =-16428.612 grad(E)=35.199 E(BOND)=4241.586 E(ANGL)=3555.837 | | E(DIHE)=3957.640 E(IMPR)=405.104 E(VDW )=682.781 E(ELEC)=-29372.505 | | E(HARM)=0.000 E(CDIH)=24.368 E(NCS )=0.000 E(NOE )=76.578 | | 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)=57.047 E(kin)=86.877 temperature=3.256 | | Etotal =102.644 grad(E)=0.481 E(BOND)=50.778 E(ANGL)=79.059 | | E(DIHE)=8.091 E(IMPR)=7.431 E(VDW )=37.857 E(ELEC)=72.869 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=5.357 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2889.153 E(kin)=13365.055 temperature=500.976 | | Etotal =-16254.208 grad(E)=35.340 E(BOND)=4257.722 E(ANGL)=3577.730 | | E(DIHE)=3998.314 E(IMPR)=416.104 E(VDW )=707.347 E(ELEC)=-29305.824 | | E(HARM)=0.000 E(CDIH)=24.717 E(NCS )=0.000 E(NOE )=69.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.906 E(kin)=88.620 temperature=3.322 | | Etotal =208.205 grad(E)=0.475 E(BOND)=58.666 E(ANGL)=88.646 | | E(DIHE)=51.691 E(IMPR)=16.422 E(VDW )=57.596 E(ELEC)=93.824 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=9.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1072454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3083.909 E(kin)=13362.110 temperature=500.866 | | Etotal =-16446.019 grad(E)=35.372 E(BOND)=4208.046 E(ANGL)=3614.569 | | E(DIHE)=3942.853 E(IMPR)=400.888 E(VDW )=906.402 E(ELEC)=-29603.962 | | E(HARM)=0.000 E(CDIH)=24.103 E(NCS )=0.000 E(NOE )=61.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3090.816 E(kin)=13338.636 temperature=499.986 | | Etotal =-16429.452 grad(E)=35.200 E(BOND)=4242.636 E(ANGL)=3542.290 | | E(DIHE)=3963.693 E(IMPR)=403.154 E(VDW )=884.846 E(ELEC)=-29565.258 | | E(HARM)=0.000 E(CDIH)=24.920 E(NCS )=0.000 E(NOE )=74.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.994 E(kin)=79.441 temperature=2.978 | | Etotal =86.400 grad(E)=0.296 E(BOND)=46.926 E(ANGL)=85.641 | | E(DIHE)=17.128 E(IMPR)=9.500 E(VDW )=44.642 E(ELEC)=35.347 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=10.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2939.568 E(kin)=13358.451 temperature=500.728 | | Etotal =-16298.019 grad(E)=35.305 E(BOND)=4253.951 E(ANGL)=3568.870 | | E(DIHE)=3989.659 E(IMPR)=412.867 E(VDW )=751.722 E(ELEC)=-29370.683 | | E(HARM)=0.000 E(CDIH)=24.767 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 200 steps ----------------------- | E(kin)+E(total)=195.144 E(kin)=87.171 temperature=3.268 | | Etotal =200.340 grad(E)=0.442 E(BOND)=56.342 E(ANGL)=89.234 | | E(DIHE)=47.980 E(IMPR)=16.008 E(VDW )=94.306 E(ELEC)=139.766 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=9.975 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.04443 -0.00267 0.00130 ang. mom. [amu A/ps] : 23671.10613-313048.91727 -3633.32926 kin. ener. [Kcal/mol] : 1.06050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-3410.001 E(kin)=12851.165 temperature=481.713 | | Etotal =-16261.167 grad(E)=34.905 E(BOND)=4135.943 E(ANGL)=3711.170 | | E(DIHE)=3942.853 E(IMPR)=561.243 E(VDW )=906.402 E(ELEC)=-29603.962 | | E(HARM)=0.000 E(CDIH)=24.103 E(NCS )=0.000 E(NOE )=61.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4204.493 E(kin)=12735.122 temperature=477.364 | | Etotal =-16939.616 grad(E)=34.392 E(BOND)=4045.242 E(ANGL)=3421.955 | | E(DIHE)=3948.132 E(IMPR)=441.411 E(VDW )=805.806 E(ELEC)=-29686.540 | | E(HARM)=0.000 E(CDIH)=16.319 E(NCS )=0.000 E(NOE )=68.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3968.910 E(kin)=12767.365 temperature=478.572 | | Etotal =-16736.276 grad(E)=34.761 E(BOND)=4108.128 E(ANGL)=3479.668 | | E(DIHE)=3954.619 E(IMPR)=476.662 E(VDW )=803.071 E(ELEC)=-29648.669 | | E(HARM)=0.000 E(CDIH)=27.136 E(NCS )=0.000 E(NOE )=63.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=243.683 E(kin)=97.345 temperature=3.649 | | Etotal =187.942 grad(E)=0.298 E(BOND)=63.068 E(ANGL)=87.271 | | E(DIHE)=10.682 E(IMPR)=32.338 E(VDW )=42.107 E(ELEC)=59.321 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=2.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4449.995 E(kin)=12654.167 temperature=474.329 | | Etotal =-17104.163 grad(E)=34.397 E(BOND)=4038.769 E(ANGL)=3366.992 | | E(DIHE)=3951.342 E(IMPR)=449.730 E(VDW )=678.853 E(ELEC)=-29696.117 | | E(HARM)=0.000 E(CDIH)=16.219 E(NCS )=0.000 E(NOE )=90.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4323.054 E(kin)=12701.308 temperature=476.096 | | Etotal =-17024.362 grad(E)=34.509 E(BOND)=4065.939 E(ANGL)=3414.332 | | E(DIHE)=3961.751 E(IMPR)=459.147 E(VDW )=735.730 E(ELEC)=-29748.533 | | E(HARM)=0.000 E(CDIH)=21.996 E(NCS )=0.000 E(NOE )=65.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.385 E(kin)=53.404 temperature=2.002 | | Etotal =89.956 grad(E)=0.219 E(BOND)=48.235 E(ANGL)=41.833 | | E(DIHE)=15.567 E(IMPR)=8.606 E(VDW )=42.895 E(ELEC)=51.329 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=9.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4145.982 E(kin)=12734.337 temperature=477.334 | | Etotal =-16880.319 grad(E)=34.635 E(BOND)=4087.034 E(ANGL)=3447.000 | | E(DIHE)=3958.185 E(IMPR)=467.905 E(VDW )=769.401 E(ELEC)=-29698.601 | | E(HARM)=0.000 E(CDIH)=24.566 E(NCS )=0.000 E(NOE )=64.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=252.610 E(kin)=85.176 temperature=3.193 | | Etotal =206.047 grad(E)=0.290 E(BOND)=59.976 E(ANGL)=75.831 | | E(DIHE)=13.818 E(IMPR)=25.231 E(VDW )=54.224 E(ELEC)=74.633 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=6.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4339.747 E(kin)=12729.895 temperature=477.168 | | Etotal =-17069.642 grad(E)=34.453 E(BOND)=4012.611 E(ANGL)=3417.902 | | E(DIHE)=3965.157 E(IMPR)=456.808 E(VDW )=859.404 E(ELEC)=-29863.333 | | E(HARM)=0.000 E(CDIH)=15.775 E(NCS )=0.000 E(NOE )=66.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4421.781 E(kin)=12660.254 temperature=474.557 | | Etotal =-17082.035 grad(E)=34.482 E(BOND)=4057.592 E(ANGL)=3392.794 | | E(DIHE)=3965.516 E(IMPR)=443.166 E(VDW )=754.408 E(ELEC)=-29785.222 | | E(HARM)=0.000 E(CDIH)=21.135 E(NCS )=0.000 E(NOE )=68.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.134 E(kin)=39.930 temperature=1.497 | | Etotal =60.723 grad(E)=0.117 E(BOND)=40.796 E(ANGL)=44.496 | | E(DIHE)=10.099 E(IMPR)=9.698 E(VDW )=38.827 E(ELEC)=44.721 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4237.915 E(kin)=12709.642 temperature=476.408 | | Etotal =-16947.557 grad(E)=34.584 E(BOND)=4077.220 E(ANGL)=3428.932 | | E(DIHE)=3960.629 E(IMPR)=459.659 E(VDW )=764.403 E(ELEC)=-29727.475 | | E(HARM)=0.000 E(CDIH)=23.422 E(NCS )=0.000 E(NOE )=65.653 | | 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 150 steps ----------------------- | E(kin)+E(total)=245.023 E(kin)=81.165 temperature=3.042 | | Etotal =196.405 grad(E)=0.257 E(BOND)=56.084 E(ANGL)=71.739 | | E(DIHE)=13.162 E(IMPR)=24.326 E(VDW )=50.126 E(ELEC)=77.765 | | E(HARM)=0.000 E(CDIH)=5.736 E(NCS )=0.000 E(NOE )=6.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4492.556 E(kin)=12655.617 temperature=474.383 | | Etotal =-17148.173 grad(E)=34.489 E(BOND)=4026.634 E(ANGL)=3392.615 | | E(DIHE)=3982.556 E(IMPR)=433.645 E(VDW )=948.671 E(ELEC)=-30019.244 | | E(HARM)=0.000 E(CDIH)=25.268 E(NCS )=0.000 E(NOE )=61.681 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4431.934 E(kin)=12689.737 temperature=475.662 | | Etotal =-17121.670 grad(E)=34.451 E(BOND)=4056.413 E(ANGL)=3431.021 | | E(DIHE)=3976.593 E(IMPR)=429.795 E(VDW )=865.329 E(ELEC)=-29965.702 | | E(HARM)=0.000 E(CDIH)=23.029 E(NCS )=0.000 E(NOE )=61.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.235 E(kin)=51.963 temperature=1.948 | | Etotal =69.082 grad(E)=0.122 E(BOND)=37.285 E(ANGL)=42.855 | | E(DIHE)=11.542 E(IMPR)=15.510 E(VDW )=33.996 E(ELEC)=38.820 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=11.514 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4286.420 E(kin)=12704.666 temperature=476.222 | | Etotal =-16991.086 grad(E)=34.551 E(BOND)=4072.018 E(ANGL)=3429.454 | | E(DIHE)=3964.620 E(IMPR)=452.193 E(VDW )=789.635 E(ELEC)=-29787.032 | | E(HARM)=0.000 E(CDIH)=23.324 E(NCS )=0.000 E(NOE )=64.703 | | 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 200 steps ----------------------- | E(kin)+E(total)=229.947 E(kin)=75.433 temperature=2.828 | | Etotal =189.231 grad(E)=0.238 E(BOND)=52.800 E(ANGL)=65.725 | | E(DIHE)=14.526 E(IMPR)=25.907 E(VDW )=63.900 E(ELEC)=124.713 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=8.514 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.04798 0.00905 0.01544 ang. mom. [amu A/ps] :-178518.22689-650898.24698-264725.98464 kin. ener. [Kcal/mol] : 1.40249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-5050.635 E(kin)=11899.981 temperature=446.059 | | Etotal =-16950.616 grad(E)=34.122 E(BOND)=3957.809 E(ANGL)=3485.540 | | E(DIHE)=3982.556 E(IMPR)=607.103 E(VDW )=948.671 E(ELEC)=-30019.244 | | E(HARM)=0.000 E(CDIH)=25.268 E(NCS )=0.000 E(NOE )=61.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1072728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1072384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5561.634 E(kin)=12003.162 temperature=449.927 | | Etotal =-17564.796 grad(E)=33.548 E(BOND)=3857.440 E(ANGL)=3258.668 | | E(DIHE)=3951.585 E(IMPR)=495.911 E(VDW )=743.699 E(ELEC)=-29957.978 | | E(HARM)=0.000 E(CDIH)=25.275 E(NCS )=0.000 E(NOE )=60.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5329.721 E(kin)=12070.307 temperature=452.444 | | Etotal =-17400.028 grad(E)=33.496 E(BOND)=3888.392 E(ANGL)=3285.111 | | E(DIHE)=3961.102 E(IMPR)=521.542 E(VDW )=807.398 E(ELEC)=-29951.823 | | E(HARM)=0.000 E(CDIH)=24.029 E(NCS )=0.000 E(NOE )=64.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.318 E(kin)=57.568 temperature=2.158 | | Etotal =161.915 grad(E)=0.296 E(BOND)=61.698 E(ANGL)=73.889 | | E(DIHE)=18.273 E(IMPR)=22.465 E(VDW )=68.458 E(ELEC)=44.805 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=4.775 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1072610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1073425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5740.668 E(kin)=12122.085 temperature=454.384 | | Etotal =-17862.753 grad(E)=32.825 E(BOND)=3816.474 E(ANGL)=3133.172 | | E(DIHE)=3962.063 E(IMPR)=474.895 E(VDW )=821.315 E(ELEC)=-30159.111 | | E(HARM)=0.000 E(CDIH)=27.468 E(NCS )=0.000 E(NOE )=60.972 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5652.798 E(kin)=12026.672 temperature=450.808 | | Etotal =-17679.471 grad(E)=33.281 E(BOND)=3862.738 E(ANGL)=3195.048 | | E(DIHE)=3965.872 E(IMPR)=494.820 E(VDW )=741.208 E(ELEC)=-30028.778 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=69.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.267 E(kin)=68.272 temperature=2.559 | | Etotal =95.116 grad(E)=0.331 E(BOND)=66.959 E(ANGL)=62.659 | | E(DIHE)=9.429 E(IMPR)=15.219 E(VDW )=51.097 E(ELEC)=64.492 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=5.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5491.260 E(kin)=12048.490 temperature=451.626 | | Etotal =-17539.749 grad(E)=33.389 E(BOND)=3875.565 E(ANGL)=3240.079 | | E(DIHE)=3963.487 E(IMPR)=508.181 E(VDW )=774.303 E(ELEC)=-29990.300 | | E(HARM)=0.000 E(CDIH)=21.988 E(NCS )=0.000 E(NOE )=66.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.995 E(kin)=66.810 temperature=2.504 | | Etotal =192.753 grad(E)=0.332 E(BOND)=65.647 E(ANGL)=81.980 | | E(DIHE)=14.734 E(IMPR)=23.381 E(VDW )=68.877 E(ELEC)=67.556 | | E(HARM)=0.000 E(CDIH)=4.574 E(NCS )=0.000 E(NOE )=5.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1073775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1074830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5794.588 E(kin)=12128.271 temperature=454.616 | | Etotal =-17922.858 grad(E)=33.013 E(BOND)=3935.376 E(ANGL)=3067.654 | | E(DIHE)=3944.549 E(IMPR)=507.712 E(VDW )=922.849 E(ELEC)=-30394.380 | | E(HARM)=0.000 E(CDIH)=24.326 E(NCS )=0.000 E(NOE )=69.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5706.466 E(kin)=12013.442 temperature=450.312 | | Etotal =-17719.908 grad(E)=33.285 E(BOND)=3866.989 E(ANGL)=3243.105 | | E(DIHE)=3949.370 E(IMPR)=506.594 E(VDW )=940.868 E(ELEC)=-30310.852 | | E(HARM)=0.000 E(CDIH)=22.145 E(NCS )=0.000 E(NOE )=61.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.377 E(kin)=62.581 temperature=2.346 | | Etotal =80.386 grad(E)=0.281 E(BOND)=66.841 E(ANGL)=68.145 | | E(DIHE)=10.454 E(IMPR)=24.684 E(VDW )=68.460 E(ELEC)=97.937 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=4.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5562.995 E(kin)=12036.807 temperature=451.188 | | Etotal =-17599.802 grad(E)=33.354 E(BOND)=3872.706 E(ANGL)=3241.088 | | E(DIHE)=3958.781 E(IMPR)=507.652 E(VDW )=829.825 E(ELEC)=-30097.151 | | E(HARM)=0.000 E(CDIH)=22.040 E(NCS )=0.000 E(NOE )=65.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.587 E(kin)=67.484 temperature=2.530 | | Etotal =184.759 grad(E)=0.320 E(BOND)=66.171 E(ANGL)=77.656 | | E(DIHE)=15.015 E(IMPR)=23.835 E(VDW )=104.356 E(ELEC)=170.511 | | E(HARM)=0.000 E(CDIH)=4.268 E(NCS )=0.000 E(NOE )=6.109 | | 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 1075160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1075624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5959.236 E(kin)=11991.232 temperature=449.480 | | Etotal =-17950.468 grad(E)=33.096 E(BOND)=3936.493 E(ANGL)=3105.831 | | E(DIHE)=3961.133 E(IMPR)=505.583 E(VDW )=939.204 E(ELEC)=-30467.987 | | E(HARM)=0.000 E(CDIH)=13.535 E(NCS )=0.000 E(NOE )=55.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5942.807 E(kin)=12021.985 temperature=450.632 | | Etotal =-17964.791 grad(E)=33.160 E(BOND)=3836.325 E(ANGL)=3193.538 | | E(DIHE)=3935.136 E(IMPR)=515.101 E(VDW )=880.229 E(ELEC)=-30413.547 | | E(HARM)=0.000 E(CDIH)=22.546 E(NCS )=0.000 E(NOE )=65.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.786 E(kin)=64.167 temperature=2.405 | | Etotal =63.618 grad(E)=0.259 E(BOND)=55.209 E(ANGL)=50.205 | | E(DIHE)=10.842 E(IMPR)=15.444 E(VDW )=34.225 E(ELEC)=45.363 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5657.948 E(kin)=12033.102 temperature=451.049 | | Etotal =-17691.050 grad(E)=33.306 E(BOND)=3863.611 E(ANGL)=3229.200 | | E(DIHE)=3952.870 E(IMPR)=509.514 E(VDW )=842.426 E(ELEC)=-30176.250 | | E(HARM)=0.000 E(CDIH)=22.167 E(NCS )=0.000 E(NOE )=65.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.297 E(kin)=66.979 temperature=2.511 | | Etotal =227.139 grad(E)=0.317 E(BOND)=65.530 E(ANGL)=74.678 | | E(DIHE)=17.415 E(IMPR)=22.274 E(VDW )=94.535 E(ELEC)=202.706 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=5.616 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.00839 -0.03363 0.01221 ang. mom. [amu A/ps] : 22587.58548-215347.42524 8133.42302 kin. ener. [Kcal/mol] : 0.72202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-6363.117 E(kin)=11363.925 temperature=425.966 | | Etotal =-17727.042 grad(E)=32.793 E(BOND)=3869.912 E(ANGL)=3193.605 | | E(DIHE)=3961.133 E(IMPR)=707.817 E(VDW )=939.204 E(ELEC)=-30467.987 | | E(HARM)=0.000 E(CDIH)=13.535 E(NCS )=0.000 E(NOE )=55.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1076785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7026.750 E(kin)=11386.570 temperature=426.814 | | Etotal =-18413.320 grad(E)=32.106 E(BOND)=3805.859 E(ANGL)=2955.985 | | E(DIHE)=3961.336 E(IMPR)=546.384 E(VDW )=836.607 E(ELEC)=-30613.754 | | E(HARM)=0.000 E(CDIH)=20.444 E(NCS )=0.000 E(NOE )=73.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6777.292 E(kin)=11419.239 temperature=428.039 | | Etotal =-18196.531 grad(E)=32.341 E(BOND)=3720.703 E(ANGL)=3090.456 | | E(DIHE)=3945.493 E(IMPR)=589.047 E(VDW )=846.286 E(ELEC)=-30478.605 | | E(HARM)=0.000 E(CDIH)=21.452 E(NCS )=0.000 E(NOE )=68.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=219.166 E(kin)=65.099 temperature=2.440 | | Etotal =192.596 grad(E)=0.218 E(BOND)=80.183 E(ANGL)=66.223 | | E(DIHE)=11.724 E(IMPR)=34.492 E(VDW )=47.561 E(ELEC)=62.585 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=6.127 | | 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 1076280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1076856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6971.998 E(kin)=11255.409 temperature=421.898 | | Etotal =-18227.407 grad(E)=32.208 E(BOND)=3838.964 E(ANGL)=3032.491 | | E(DIHE)=3965.214 E(IMPR)=528.981 E(VDW )=932.108 E(ELEC)=-30615.542 | | E(HARM)=0.000 E(CDIH)=18.394 E(NCS )=0.000 E(NOE )=71.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7023.676 E(kin)=11328.586 temperature=424.641 | | Etotal =-18352.261 grad(E)=32.122 E(BOND)=3683.780 E(ANGL)=3057.189 | | E(DIHE)=3963.843 E(IMPR)=537.184 E(VDW )=917.705 E(ELEC)=-30603.258 | | E(HARM)=0.000 E(CDIH)=20.755 E(NCS )=0.000 E(NOE )=70.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.566 E(kin)=52.658 temperature=1.974 | | Etotal =67.584 grad(E)=0.256 E(BOND)=64.680 E(ANGL)=52.321 | | E(DIHE)=16.083 E(IMPR)=11.845 E(VDW )=35.080 E(ELEC)=72.977 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=6.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6900.484 E(kin)=11373.912 temperature=426.340 | | Etotal =-18274.396 grad(E)=32.231 E(BOND)=3702.241 E(ANGL)=3073.823 | | E(DIHE)=3954.668 E(IMPR)=563.115 E(VDW )=881.995 E(ELEC)=-30540.932 | | E(HARM)=0.000 E(CDIH)=21.104 E(NCS )=0.000 E(NOE )=69.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.390 E(kin)=74.565 temperature=2.795 | | Etotal =163.992 grad(E)=0.262 E(BOND)=75.148 E(ANGL)=61.953 | | E(DIHE)=16.800 E(IMPR)=36.572 E(VDW )=54.968 E(ELEC)=92.227 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=6.244 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1077475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1078857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1079069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7172.933 E(kin)=11368.754 temperature=426.147 | | Etotal =-18541.687 grad(E)=31.886 E(BOND)=3686.805 E(ANGL)=3049.404 | | E(DIHE)=3923.947 E(IMPR)=533.004 E(VDW )=959.491 E(ELEC)=-30777.495 | | E(HARM)=0.000 E(CDIH)=24.191 E(NCS )=0.000 E(NOE )=58.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7056.679 E(kin)=11365.696 temperature=426.032 | | Etotal =-18422.375 grad(E)=32.047 E(BOND)=3674.498 E(ANGL)=3031.909 | | E(DIHE)=3960.101 E(IMPR)=522.656 E(VDW )=1003.728 E(ELEC)=-30704.535 | | E(HARM)=0.000 E(CDIH)=21.409 E(NCS )=0.000 E(NOE )=67.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.477 E(kin)=59.742 temperature=2.239 | | Etotal =108.213 grad(E)=0.186 E(BOND)=65.630 E(ANGL)=52.791 | | E(DIHE)=18.344 E(IMPR)=8.971 E(VDW )=36.119 E(ELEC)=81.054 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=5.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6952.549 E(kin)=11371.174 temperature=426.237 | | Etotal =-18323.722 grad(E)=32.170 E(BOND)=3692.994 E(ANGL)=3059.852 | | E(DIHE)=3956.479 E(IMPR)=549.629 E(VDW )=922.573 E(ELEC)=-30595.466 | | E(HARM)=0.000 E(CDIH)=21.206 E(NCS )=0.000 E(NOE )=69.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.651 E(kin)=70.081 temperature=2.627 | | Etotal =163.396 grad(E)=0.255 E(BOND)=73.291 E(ANGL)=62.274 | | E(DIHE)=17.518 E(IMPR)=35.809 E(VDW )=75.778 E(ELEC)=117.509 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=6.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1079524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1080265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1081238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7166.114 E(kin)=11273.734 temperature=422.585 | | Etotal =-18439.848 grad(E)=32.199 E(BOND)=3719.645 E(ANGL)=3016.959 | | E(DIHE)=3961.320 E(IMPR)=526.061 E(VDW )=944.960 E(ELEC)=-30698.171 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=71.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7221.213 E(kin)=11336.171 temperature=424.925 | | Etotal =-18557.384 grad(E)=31.915 E(BOND)=3651.015 E(ANGL)=3018.564 | | E(DIHE)=3963.469 E(IMPR)=526.385 E(VDW )=941.108 E(ELEC)=-30744.602 | | E(HARM)=0.000 E(CDIH)=21.237 E(NCS )=0.000 E(NOE )=65.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.982 E(kin)=54.783 temperature=2.053 | | Etotal =63.103 grad(E)=0.275 E(BOND)=52.840 E(ANGL)=39.952 | | E(DIHE)=11.651 E(IMPR)=15.352 E(VDW )=15.670 E(ELEC)=44.284 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7019.715 E(kin)=11362.423 temperature=425.909 | | Etotal =-18382.138 grad(E)=32.106 E(BOND)=3682.499 E(ANGL)=3049.530 | | E(DIHE)=3958.226 E(IMPR)=543.818 E(VDW )=927.207 E(ELEC)=-30632.750 | | E(HARM)=0.000 E(CDIH)=21.213 E(NCS )=0.000 E(NOE )=68.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.611 E(kin)=68.290 temperature=2.560 | | Etotal =176.795 grad(E)=0.282 E(BOND)=71.114 E(ANGL)=60.227 | | E(DIHE)=16.531 E(IMPR)=33.495 E(VDW )=66.577 E(ELEC)=122.543 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=5.732 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.01880 0.00361 0.01317 ang. mom. [amu A/ps] :-130632.17751-111446.12471 501120.77255 kin. ener. [Kcal/mol] : 0.28878 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-7654.063 E(kin)=10554.162 temperature=395.612 | | Etotal =-18208.226 grad(E)=31.970 E(BOND)=3658.529 E(ANGL)=3099.272 | | E(DIHE)=3961.320 E(IMPR)=736.486 E(VDW )=944.960 E(ELEC)=-30698.171 | | E(HARM)=0.000 E(CDIH)=17.734 E(NCS )=0.000 E(NOE )=71.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1082332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1082827 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8476.459 E(kin)=10764.026 temperature=403.479 | | Etotal =-19240.485 grad(E)=30.914 E(BOND)=3560.789 E(ANGL)=2815.320 | | E(DIHE)=3901.541 E(IMPR)=533.120 E(VDW )=909.629 E(ELEC)=-31046.527 | | E(HARM)=0.000 E(CDIH)=15.155 E(NCS )=0.000 E(NOE )=70.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8101.508 E(kin)=10776.350 temperature=403.941 | | Etotal =-18877.858 grad(E)=31.189 E(BOND)=3570.061 E(ANGL)=2899.124 | | E(DIHE)=3946.298 E(IMPR)=577.429 E(VDW )=908.691 E(ELEC)=-30862.015 | | E(HARM)=0.000 E(CDIH)=17.933 E(NCS )=0.000 E(NOE )=64.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=271.901 E(kin)=68.688 temperature=2.575 | | Etotal =263.963 grad(E)=0.380 E(BOND)=50.150 E(ANGL)=86.784 | | E(DIHE)=20.652 E(IMPR)=50.507 E(VDW )=46.883 E(ELEC)=117.570 | | E(HARM)=0.000 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=3.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1083827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1084526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1085146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8654.901 E(kin)=10707.888 temperature=401.375 | | Etotal =-19362.789 grad(E)=30.708 E(BOND)=3579.043 E(ANGL)=2745.688 | | E(DIHE)=3964.716 E(IMPR)=520.485 E(VDW )=1092.120 E(ELEC)=-31350.719 | | E(HARM)=0.000 E(CDIH)=20.066 E(NCS )=0.000 E(NOE )=65.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8597.515 E(kin)=10690.974 temperature=400.741 | | Etotal =-19288.489 grad(E)=30.836 E(BOND)=3514.312 E(ANGL)=2786.299 | | E(DIHE)=3928.485 E(IMPR)=539.178 E(VDW )=1016.159 E(ELEC)=-31166.344 | | E(HARM)=0.000 E(CDIH)=19.872 E(NCS )=0.000 E(NOE )=73.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.878 E(kin)=54.317 temperature=2.036 | | Etotal =65.261 grad(E)=0.321 E(BOND)=49.998 E(ANGL)=52.442 | | E(DIHE)=19.333 E(IMPR)=14.484 E(VDW )=46.272 E(ELEC)=98.123 | | E(HARM)=0.000 E(CDIH)=3.344 E(NCS )=0.000 E(NOE )=5.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8349.511 E(kin)=10733.662 temperature=402.341 | | Etotal =-19083.173 grad(E)=31.012 E(BOND)=3542.186 E(ANGL)=2842.712 | | E(DIHE)=3937.392 E(IMPR)=558.303 E(VDW )=962.425 E(ELEC)=-31014.180 | | E(HARM)=0.000 E(CDIH)=18.903 E(NCS )=0.000 E(NOE )=69.085 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=315.195 E(kin)=75.209 temperature=2.819 | | Etotal =281.287 grad(E)=0.393 E(BOND)=57.310 E(ANGL)=91.232 | | E(DIHE)=21.896 E(IMPR)=41.787 E(VDW )=71.112 E(ELEC)=186.761 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=6.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1085614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1086615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1087740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1088311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8858.015 E(kin)=10758.065 temperature=403.255 | | Etotal =-19616.080 grad(E)=30.243 E(BOND)=3452.050 E(ANGL)=2796.416 | | E(DIHE)=3940.610 E(IMPR)=512.963 E(VDW )=1167.198 E(ELEC)=-31581.791 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=79.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8751.816 E(kin)=10695.969 temperature=400.928 | | Etotal =-19447.785 grad(E)=30.728 E(BOND)=3499.861 E(ANGL)=2835.710 | | E(DIHE)=3947.879 E(IMPR)=537.402 E(VDW )=1125.035 E(ELEC)=-31479.928 | | E(HARM)=0.000 E(CDIH)=17.166 E(NCS )=0.000 E(NOE )=69.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.948 E(kin)=51.289 temperature=1.923 | | Etotal =84.103 grad(E)=0.304 E(BOND)=38.469 E(ANGL)=55.497 | | E(DIHE)=12.243 E(IMPR)=19.477 E(VDW )=33.144 E(ELEC)=98.129 | | E(HARM)=0.000 E(CDIH)=4.798 E(NCS )=0.000 E(NOE )=5.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8483.613 E(kin)=10721.098 temperature=401.870 | | Etotal =-19204.711 grad(E)=30.917 E(BOND)=3528.078 E(ANGL)=2840.378 | | E(DIHE)=3940.887 E(IMPR)=551.336 E(VDW )=1016.628 E(ELEC)=-31169.429 | | E(HARM)=0.000 E(CDIH)=18.324 E(NCS )=0.000 E(NOE )=69.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=321.679 E(kin)=70.453 temperature=2.641 | | Etotal =290.944 grad(E)=0.390 E(BOND)=55.507 E(ANGL)=81.156 | | E(DIHE)=19.850 E(IMPR)=37.251 E(VDW )=98.048 E(ELEC)=273.254 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=5.933 | | 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 1089587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1090671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1091357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1092268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8918.473 E(kin)=10699.007 temperature=401.042 | | Etotal =-19617.480 grad(E)=30.336 E(BOND)=3467.532 E(ANGL)=2842.682 | | E(DIHE)=3922.379 E(IMPR)=511.014 E(VDW )=1104.494 E(ELEC)=-31540.882 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=56.554 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8950.632 E(kin)=10678.126 temperature=400.259 | | Etotal =-19628.758 grad(E)=30.555 E(BOND)=3465.828 E(ANGL)=2826.455 | | E(DIHE)=3926.073 E(IMPR)=525.347 E(VDW )=1094.189 E(ELEC)=-31556.192 | | E(HARM)=0.000 E(CDIH)=17.502 E(NCS )=0.000 E(NOE )=72.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.275 E(kin)=55.426 temperature=2.078 | | Etotal =62.986 grad(E)=0.235 E(BOND)=50.756 E(ANGL)=40.179 | | E(DIHE)=11.215 E(IMPR)=10.202 E(VDW )=24.858 E(ELEC)=52.077 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=8.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8600.368 E(kin)=10710.355 temperature=401.467 | | Etotal =-19310.723 grad(E)=30.827 E(BOND)=3512.515 E(ANGL)=2836.897 | | E(DIHE)=3937.184 E(IMPR)=544.839 E(VDW )=1036.019 E(ELEC)=-31266.120 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=69.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=344.987 E(kin)=69.548 temperature=2.607 | | Etotal =313.359 grad(E)=0.390 E(BOND)=60.674 E(ANGL)=73.346 | | E(DIHE)=19.186 E(IMPR)=34.546 E(VDW )=92.155 E(ELEC)=291.077 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=6.867 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.02134 -0.00413 -0.00515 ang. mom. [amu A/ps] : 220489.31050 81441.01978-226687.26959 kin. ener. [Kcal/mol] : 0.26689 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-9250.597 E(kin)=10132.230 temperature=379.797 | | Etotal =-19382.828 grad(E)=30.213 E(BOND)=3413.860 E(ANGL)=2926.601 | | E(DIHE)=3922.379 E(IMPR)=715.421 E(VDW )=1104.494 E(ELEC)=-31540.882 | | E(HARM)=0.000 E(CDIH)=18.747 E(NCS )=0.000 E(NOE )=56.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1092607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1093073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10150.012 E(kin)=10026.752 temperature=375.843 | | Etotal =-20176.763 grad(E)=29.648 E(BOND)=3447.375 E(ANGL)=2658.569 | | E(DIHE)=3946.956 E(IMPR)=544.916 E(VDW )=1199.659 E(ELEC)=-32061.998 | | E(HARM)=0.000 E(CDIH)=17.510 E(NCS )=0.000 E(NOE )=70.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9788.000 E(kin)=10112.554 temperature=379.059 | | Etotal =-19900.554 grad(E)=30.065 E(BOND)=3432.580 E(ANGL)=2746.378 | | E(DIHE)=3931.875 E(IMPR)=583.893 E(VDW )=1144.304 E(ELEC)=-31816.506 | | E(HARM)=0.000 E(CDIH)=16.178 E(NCS )=0.000 E(NOE )=60.745 | | 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 50 steps ----------------------- | E(kin)+E(total)=281.314 E(kin)=70.318 temperature=2.636 | | Etotal =249.004 grad(E)=0.352 E(BOND)=47.712 E(ANGL)=60.438 | | E(DIHE)=13.480 E(IMPR)=37.709 E(VDW )=28.391 E(ELEC)=169.544 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=8.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1093627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1094963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10181.842 E(kin)=10051.899 temperature=376.786 | | Etotal =-20233.740 grad(E)=29.508 E(BOND)=3370.134 E(ANGL)=2621.332 | | E(DIHE)=3955.724 E(IMPR)=581.872 E(VDW )=1112.457 E(ELEC)=-31945.646 | | E(HARM)=0.000 E(CDIH)=18.519 E(NCS )=0.000 E(NOE )=51.867 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10219.498 E(kin)=10008.127 temperature=375.145 | | Etotal =-20227.625 grad(E)=29.731 E(BOND)=3364.362 E(ANGL)=2677.376 | | E(DIHE)=3948.079 E(IMPR)=557.145 E(VDW )=1131.813 E(ELEC)=-31984.871 | | E(HARM)=0.000 E(CDIH)=17.975 E(NCS )=0.000 E(NOE )=60.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.417 E(kin)=52.669 temperature=1.974 | | Etotal =62.999 grad(E)=0.226 E(BOND)=36.902 E(ANGL)=46.757 | | E(DIHE)=6.493 E(IMPR)=17.969 E(VDW )=41.781 E(ELEC)=47.633 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=7.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10003.749 E(kin)=10060.341 temperature=377.102 | | Etotal =-20064.090 grad(E)=29.898 E(BOND)=3398.471 E(ANGL)=2711.877 | | E(DIHE)=3939.977 E(IMPR)=570.519 E(VDW )=1138.058 E(ELEC)=-31900.689 | | E(HARM)=0.000 E(CDIH)=17.076 E(NCS )=0.000 E(NOE )=60.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=295.057 E(kin)=81.151 temperature=3.042 | | Etotal =244.397 grad(E)=0.339 E(BOND)=54.612 E(ANGL)=64.108 | | E(DIHE)=13.326 E(IMPR)=32.424 E(VDW )=36.261 E(ELEC)=150.312 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=7.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1095824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1096570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1097271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1098543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10433.418 E(kin)=9997.164 temperature=374.734 | | Etotal =-20430.582 grad(E)=29.739 E(BOND)=3340.144 E(ANGL)=2650.534 | | E(DIHE)=3931.989 E(IMPR)=545.585 E(VDW )=1041.155 E(ELEC)=-32002.211 | | E(HARM)=0.000 E(CDIH)=19.285 E(NCS )=0.000 E(NOE )=42.936 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10341.798 E(kin)=10035.778 temperature=376.181 | | Etotal =-20377.576 grad(E)=29.656 E(BOND)=3363.486 E(ANGL)=2651.829 | | E(DIHE)=3932.977 E(IMPR)=566.224 E(VDW )=1098.797 E(ELEC)=-32072.309 | | E(HARM)=0.000 E(CDIH)=18.491 E(NCS )=0.000 E(NOE )=62.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.820 E(kin)=58.858 temperature=2.206 | | Etotal =71.703 grad(E)=0.327 E(BOND)=39.697 E(ANGL)=45.364 | | E(DIHE)=10.719 E(IMPR)=21.330 E(VDW )=36.272 E(ELEC)=43.090 | | E(HARM)=0.000 E(CDIH)=3.361 E(NCS )=0.000 E(NOE )=8.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10116.432 E(kin)=10052.153 temperature=376.795 | | Etotal =-20168.585 grad(E)=29.817 E(BOND)=3386.809 E(ANGL)=2691.861 | | E(DIHE)=3937.644 E(IMPR)=569.087 E(VDW )=1124.971 E(ELEC)=-31957.895 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=61.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=291.264 E(kin)=75.360 temperature=2.825 | | Etotal =251.738 grad(E)=0.354 E(BOND)=52.779 E(ANGL)=65.017 | | E(DIHE)=12.945 E(IMPR)=29.268 E(VDW )=40.715 E(ELEC)=149.086 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=8.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1099890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1100633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1101843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1103266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10397.449 E(kin)=10056.948 temperature=376.975 | | Etotal =-20454.397 grad(E)=29.629 E(BOND)=3332.164 E(ANGL)=2716.160 | | E(DIHE)=3952.102 E(IMPR)=565.330 E(VDW )=1192.000 E(ELEC)=-32308.054 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=77.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10446.437 E(kin)=10001.914 temperature=374.912 | | Etotal =-20448.351 grad(E)=29.544 E(BOND)=3343.177 E(ANGL)=2667.110 | | E(DIHE)=3958.172 E(IMPR)=565.595 E(VDW )=1091.477 E(ELEC)=-32153.626 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=63.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.449 E(kin)=43.536 temperature=1.632 | | Etotal =53.274 grad(E)=0.229 E(BOND)=40.545 E(ANGL)=49.626 | | E(DIHE)=11.972 E(IMPR)=11.026 E(VDW )=64.566 E(ELEC)=104.189 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=10.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10198.933 E(kin)=10039.593 temperature=376.324 | | Etotal =-20238.527 grad(E)=29.749 E(BOND)=3375.901 E(ANGL)=2685.673 | | E(DIHE)=3942.776 E(IMPR)=568.214 E(VDW )=1116.598 E(ELEC)=-32006.828 | | E(HARM)=0.000 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=61.981 | | 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 200 steps ----------------------- | E(kin)+E(total)=290.255 E(kin)=72.156 temperature=2.705 | | Etotal =250.827 grad(E)=0.348 E(BOND)=53.452 E(ANGL)=62.457 | | E(DIHE)=15.509 E(IMPR)=25.984 E(VDW )=49.958 E(ELEC)=162.994 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=8.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.00741 -0.01861 -0.00980 ang. mom. [amu A/ps] : -75890.10580 -91835.53591-446575.98927 kin. ener. [Kcal/mol] : 0.26588 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-11009.033 E(kin)=9193.614 temperature=344.614 | | Etotal =-20202.647 grad(E)=29.588 E(BOND)=3278.162 E(ANGL)=2795.780 | | E(DIHE)=3952.102 E(IMPR)=791.463 E(VDW )=1192.000 E(ELEC)=-32308.054 | | E(HARM)=0.000 E(CDIH)=18.556 E(NCS )=0.000 E(NOE )=77.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1104121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1104654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11580.953 E(kin)=9407.667 temperature=352.637 | | Etotal =-20988.620 grad(E)=28.707 E(BOND)=3201.249 E(ANGL)=2478.839 | | E(DIHE)=3944.579 E(IMPR)=557.889 E(VDW )=1271.118 E(ELEC)=-32512.627 | | E(HARM)=0.000 E(CDIH)=17.338 E(NCS )=0.000 E(NOE )=52.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11326.132 E(kin)=9410.618 temperature=352.748 | | Etotal =-20736.751 grad(E)=29.168 E(BOND)=3228.524 E(ANGL)=2604.275 | | E(DIHE)=3948.582 E(IMPR)=590.540 E(VDW )=1180.503 E(ELEC)=-32373.584 | | E(HARM)=0.000 E(CDIH)=13.603 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 50 steps ----------------------- | E(kin)+E(total)=196.092 E(kin)=64.673 temperature=2.424 | | Etotal =185.864 grad(E)=0.229 E(BOND)=53.340 E(ANGL)=64.825 | | E(DIHE)=6.178 E(IMPR)=52.004 E(VDW )=49.886 E(ELEC)=96.615 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=10.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1104819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1105160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1106519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11870.650 E(kin)=9359.643 temperature=350.837 | | Etotal =-21230.294 grad(E)=28.790 E(BOND)=3208.116 E(ANGL)=2555.912 | | E(DIHE)=3951.546 E(IMPR)=560.505 E(VDW )=1185.835 E(ELEC)=-32774.548 | | E(HARM)=0.000 E(CDIH)=23.157 E(NCS )=0.000 E(NOE )=59.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11715.343 E(kin)=9372.681 temperature=351.326 | | Etotal =-21088.024 grad(E)=28.863 E(BOND)=3186.617 E(ANGL)=2535.829 | | E(DIHE)=3953.967 E(IMPR)=556.857 E(VDW )=1239.634 E(ELEC)=-32641.069 | | E(HARM)=0.000 E(CDIH)=17.821 E(NCS )=0.000 E(NOE )=62.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.904 E(kin)=40.162 temperature=1.505 | | Etotal =96.547 grad(E)=0.176 E(BOND)=49.787 E(ANGL)=39.444 | | E(DIHE)=9.079 E(IMPR)=22.313 E(VDW )=25.897 E(ELEC)=78.441 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11520.738 E(kin)=9391.649 temperature=352.037 | | Etotal =-20912.387 grad(E)=29.016 E(BOND)=3207.570 E(ANGL)=2570.052 | | E(DIHE)=3951.275 E(IMPR)=573.699 E(VDW )=1210.069 E(ELEC)=-32507.326 | | E(HARM)=0.000 E(CDIH)=15.712 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)=246.377 E(kin)=57.075 temperature=2.139 | | Etotal =229.743 grad(E)=0.255 E(BOND)=55.686 E(ANGL)=63.642 | | E(DIHE)=8.219 E(IMPR)=43.414 E(VDW )=49.535 E(ELEC)=160.096 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=8.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1107188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1108103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1109022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1110074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11988.718 E(kin)=9364.689 temperature=351.026 | | Etotal =-21353.407 grad(E)=28.819 E(BOND)=3232.104 E(ANGL)=2482.424 | | E(DIHE)=3940.161 E(IMPR)=543.940 E(VDW )=1217.670 E(ELEC)=-32851.528 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=71.763 | | 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)=-11978.528 E(kin)=9352.534 temperature=350.571 | | Etotal =-21331.063 grad(E)=28.718 E(BOND)=3168.598 E(ANGL)=2519.547 | | E(DIHE)=3933.961 E(IMPR)=538.387 E(VDW )=1258.533 E(ELEC)=-32834.346 | | E(HARM)=0.000 E(CDIH)=16.751 E(NCS )=0.000 E(NOE )=67.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.042 E(kin)=46.188 temperature=1.731 | | Etotal =58.532 grad(E)=0.119 E(BOND)=39.925 E(ANGL)=25.167 | | E(DIHE)=5.696 E(IMPR)=19.542 E(VDW )=26.449 E(ELEC)=64.457 | | E(HARM)=0.000 E(CDIH)=6.345 E(NCS )=0.000 E(NOE )=5.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11673.335 E(kin)=9378.611 temperature=351.548 | | Etotal =-21051.946 grad(E)=28.916 E(BOND)=3194.580 E(ANGL)=2553.217 | | E(DIHE)=3945.503 E(IMPR)=561.928 E(VDW )=1226.223 E(ELEC)=-32616.333 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=66.877 | | 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 150 steps ----------------------- | E(kin)+E(total)=296.793 E(kin)=56.770 temperature=2.128 | | Etotal =274.377 grad(E)=0.261 E(BOND)=54.186 E(ANGL)=58.976 | | E(DIHE)=11.067 E(IMPR)=40.754 E(VDW )=48.898 E(ELEC)=205.516 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=8.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1111259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1112180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1113625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1114912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12216.461 E(kin)=9371.146 temperature=351.268 | | Etotal =-21587.607 grad(E)=28.479 E(BOND)=3212.288 E(ANGL)=2506.877 | | E(DIHE)=3917.862 E(IMPR)=523.572 E(VDW )=1352.019 E(ELEC)=-33190.897 | | E(HARM)=0.000 E(CDIH)=26.178 E(NCS )=0.000 E(NOE )=64.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12096.137 E(kin)=9364.683 temperature=351.026 | | Etotal =-21460.820 grad(E)=28.677 E(BOND)=3165.441 E(ANGL)=2516.774 | | E(DIHE)=3924.911 E(IMPR)=531.227 E(VDW )=1317.377 E(ELEC)=-32992.547 | | E(HARM)=0.000 E(CDIH)=15.430 E(NCS )=0.000 E(NOE )=60.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.946 E(kin)=41.511 temperature=1.556 | | Etotal =85.205 grad(E)=0.131 E(BOND)=47.266 E(ANGL)=28.558 | | E(DIHE)=8.429 E(IMPR)=18.681 E(VDW )=43.097 E(ELEC)=105.699 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=3.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11779.035 E(kin)=9375.129 temperature=351.417 | | Etotal =-21154.164 grad(E)=28.856 E(BOND)=3187.295 E(ANGL)=2544.106 | | E(DIHE)=3940.355 E(IMPR)=554.253 E(VDW )=1249.012 E(ELEC)=-32710.387 | | E(HARM)=0.000 E(CDIH)=15.901 E(NCS )=0.000 E(NOE )=65.300 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=317.668 E(kin)=53.706 temperature=2.013 | | Etotal =299.371 grad(E)=0.257 E(BOND)=54.036 E(ANGL)=55.331 | | E(DIHE)=13.752 E(IMPR)=38.854 E(VDW )=61.770 E(ELEC)=247.000 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.706 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.00091 -0.00946 -0.00605 ang. mom. [amu A/ps] : 105083.84572-215257.88300-146825.74008 kin. ener. [Kcal/mol] : 0.06787 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-12551.147 E(kin)=8801.153 temperature=329.903 | | Etotal =-21352.300 grad(E)=28.518 E(BOND)=3162.086 E(ANGL)=2582.957 | | E(DIHE)=3917.862 E(IMPR)=733.000 E(VDW )=1352.019 E(ELEC)=-33190.897 | | E(HARM)=0.000 E(CDIH)=26.178 E(NCS )=0.000 E(NOE )=64.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1115662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1115915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1116667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13307.766 E(kin)=8699.858 temperature=326.106 | | Etotal =-22007.623 grad(E)=27.799 E(BOND)=3081.927 E(ANGL)=2397.395 | | E(DIHE)=3962.689 E(IMPR)=523.892 E(VDW )=1334.110 E(ELEC)=-33382.598 | | E(HARM)=0.000 E(CDIH)=9.004 E(NCS )=0.000 E(NOE )=65.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13020.870 E(kin)=8761.385 temperature=328.412 | | Etotal =-21782.255 grad(E)=28.098 E(BOND)=3077.767 E(ANGL)=2442.317 | | E(DIHE)=3944.765 E(IMPR)=560.391 E(VDW )=1315.282 E(ELEC)=-33203.675 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=65.186 | | 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)=230.398 E(kin)=46.523 temperature=1.744 | | Etotal =194.873 grad(E)=0.210 E(BOND)=43.493 E(ANGL)=52.301 | | E(DIHE)=10.751 E(IMPR)=41.731 E(VDW )=35.582 E(ELEC)=102.991 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=3.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1117239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1117735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1118901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13511.098 E(kin)=8646.767 temperature=324.116 | | Etotal =-22157.864 grad(E)=27.758 E(BOND)=3054.144 E(ANGL)=2419.356 | | E(DIHE)=3970.785 E(IMPR)=521.882 E(VDW )=1485.855 E(ELEC)=-33685.519 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=55.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13457.524 E(kin)=8693.846 temperature=325.880 | | Etotal =-22151.370 grad(E)=27.755 E(BOND)=3034.689 E(ANGL)=2389.870 | | E(DIHE)=3953.388 E(IMPR)=531.895 E(VDW )=1307.864 E(ELEC)=-33452.283 | | E(HARM)=0.000 E(CDIH)=16.323 E(NCS )=0.000 E(NOE )=66.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.112 E(kin)=38.632 temperature=1.448 | | Etotal =75.955 grad(E)=0.150 E(BOND)=47.209 E(ANGL)=29.487 | | E(DIHE)=9.031 E(IMPR)=16.984 E(VDW )=82.503 E(ELEC)=118.649 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=5.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13239.197 E(kin)=8727.615 temperature=327.146 | | Etotal =-21966.812 grad(E)=27.927 E(BOND)=3056.228 E(ANGL)=2416.094 | | E(DIHE)=3949.076 E(IMPR)=546.143 E(VDW )=1311.573 E(ELEC)=-33327.979 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=66.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.679 E(kin)=54.486 temperature=2.042 | | Etotal =236.503 grad(E)=0.251 E(BOND)=50.240 E(ANGL)=49.901 | | E(DIHE)=10.824 E(IMPR)=34.900 E(VDW )=63.641 E(ELEC)=166.715 | | E(HARM)=0.000 E(CDIH)=3.682 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 1119305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1119982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1121167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13765.681 E(kin)=8660.625 temperature=324.635 | | Etotal =-22426.306 grad(E)=27.512 E(BOND)=2989.842 E(ANGL)=2381.171 | | E(DIHE)=3940.502 E(IMPR)=523.577 E(VDW )=1558.933 E(ELEC)=-33895.184 | | E(HARM)=0.000 E(CDIH)=20.062 E(NCS )=0.000 E(NOE )=54.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13655.655 E(kin)=8702.034 temperature=326.187 | | Etotal =-22357.689 grad(E)=27.592 E(BOND)=3025.150 E(ANGL)=2335.261 | | E(DIHE)=3944.751 E(IMPR)=509.868 E(VDW )=1516.774 E(ELEC)=-33765.361 | | E(HARM)=0.000 E(CDIH)=16.726 E(NCS )=0.000 E(NOE )=59.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.537 E(kin)=39.540 temperature=1.482 | | Etotal =83.298 grad(E)=0.193 E(BOND)=40.332 E(ANGL)=46.299 | | E(DIHE)=12.474 E(IMPR)=8.580 E(VDW )=40.698 E(ELEC)=92.458 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=4.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13378.016 E(kin)=8719.088 temperature=326.826 | | Etotal =-22097.104 grad(E)=27.815 E(BOND)=3045.869 E(ANGL)=2389.149 | | E(DIHE)=3947.634 E(IMPR)=534.051 E(VDW )=1379.973 E(ELEC)=-33473.773 | | E(HARM)=0.000 E(CDIH)=16.254 E(NCS )=0.000 E(NOE )=63.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=304.464 E(kin)=51.437 temperature=1.928 | | Etotal =271.209 grad(E)=0.281 E(BOND)=49.392 E(ANGL)=61.860 | | E(DIHE)=11.582 E(IMPR)=33.600 E(VDW )=112.292 E(ELEC)=252.766 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=5.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1122335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1123343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1124728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13883.536 E(kin)=8769.758 temperature=328.726 | | Etotal =-22653.295 grad(E)=27.063 E(BOND)=2989.621 E(ANGL)=2341.591 | | E(DIHE)=3927.947 E(IMPR)=500.414 E(VDW )=1459.607 E(ELEC)=-33960.752 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=76.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13811.496 E(kin)=8686.828 temperature=325.617 | | Etotal =-22498.324 grad(E)=27.462 E(BOND)=3012.315 E(ANGL)=2351.154 | | E(DIHE)=3944.618 E(IMPR)=518.114 E(VDW )=1513.873 E(ELEC)=-33926.060 | | E(HARM)=0.000 E(CDIH)=17.393 E(NCS )=0.000 E(NOE )=70.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.490 E(kin)=54.696 temperature=2.050 | | Etotal =65.500 grad(E)=0.255 E(BOND)=43.840 E(ANGL)=41.060 | | E(DIHE)=10.741 E(IMPR)=8.935 E(VDW )=34.134 E(ELEC)=43.244 | | E(HARM)=0.000 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=6.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13486.386 E(kin)=8711.023 temperature=326.524 | | Etotal =-22197.409 grad(E)=27.727 E(BOND)=3037.480 E(ANGL)=2379.651 | | E(DIHE)=3946.880 E(IMPR)=530.067 E(VDW )=1413.448 E(ELEC)=-33586.845 | | E(HARM)=0.000 E(CDIH)=16.539 E(NCS )=0.000 E(NOE )=65.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=324.068 E(kin)=54.105 temperature=2.028 | | Etotal =293.975 grad(E)=0.315 E(BOND)=50.212 E(ANGL)=59.683 | | E(DIHE)=11.452 E(IMPR)=30.237 E(VDW )=114.499 E(ELEC)=294.518 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=6.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.00014 -0.02369 0.00658 ang. mom. [amu A/ps] : 15360.23267 145439.78762-201802.51843 kin. ener. [Kcal/mol] : 0.32318 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-14433.255 E(kin)=7997.925 temperature=299.794 | | Etotal =-22431.180 grad(E)=27.204 E(BOND)=2944.323 E(ANGL)=2414.096 | | E(DIHE)=3927.947 E(IMPR)=695.321 E(VDW )=1459.607 E(ELEC)=-33960.752 | | E(HARM)=0.000 E(CDIH)=11.906 E(NCS )=0.000 E(NOE )=76.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1125616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1125921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15051.770 E(kin)=8007.670 temperature=300.160 | | Etotal =-23059.440 grad(E)=26.952 E(BOND)=2961.625 E(ANGL)=2247.718 | | E(DIHE)=3951.080 E(IMPR)=498.361 E(VDW )=1491.062 E(ELEC)=-34287.821 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=64.044 | | 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)=-14782.379 E(kin)=8080.715 temperature=302.898 | | Etotal =-22863.094 grad(E)=26.938 E(BOND)=2942.536 E(ANGL)=2278.323 | | E(DIHE)=3963.683 E(IMPR)=506.292 E(VDW )=1459.373 E(ELEC)=-34103.289 | | E(HARM)=0.000 E(CDIH)=15.464 E(NCS )=0.000 E(NOE )=74.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.469 E(kin)=43.169 temperature=1.618 | | Etotal =173.617 grad(E)=0.200 E(BOND)=33.318 E(ANGL)=47.423 | | E(DIHE)=13.521 E(IMPR)=43.430 E(VDW )=37.735 E(ELEC)=121.194 | | E(HARM)=0.000 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1126278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1126887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1127517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15271.980 E(kin)=8002.514 temperature=299.966 | | Etotal =-23274.494 grad(E)=26.672 E(BOND)=2911.102 E(ANGL)=2199.169 | | E(DIHE)=3948.938 E(IMPR)=436.641 E(VDW )=1552.602 E(ELEC)=-34398.847 | | E(HARM)=0.000 E(CDIH)=19.138 E(NCS )=0.000 E(NOE )=56.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15208.367 E(kin)=8029.304 temperature=300.971 | | Etotal =-23237.670 grad(E)=26.610 E(BOND)=2909.446 E(ANGL)=2191.959 | | E(DIHE)=3960.779 E(IMPR)=479.101 E(VDW )=1516.109 E(ELEC)=-34371.674 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=60.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.467 E(kin)=38.015 temperature=1.425 | | Etotal =52.017 grad(E)=0.131 E(BOND)=41.599 E(ANGL)=21.917 | | E(DIHE)=10.335 E(IMPR)=28.511 E(VDW )=29.257 E(ELEC)=59.443 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=2.208 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14995.373 E(kin)=8055.009 temperature=301.934 | | Etotal =-23050.382 grad(E)=26.774 E(BOND)=2925.991 E(ANGL)=2235.141 | | E(DIHE)=3962.231 E(IMPR)=492.697 E(VDW )=1487.741 E(ELEC)=-34237.482 | | E(HARM)=0.000 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=67.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.845 E(kin)=48.116 temperature=1.804 | | Etotal =226.939 grad(E)=0.235 E(BOND)=41.158 E(ANGL)=56.827 | | E(DIHE)=12.121 E(IMPR)=39.171 E(VDW )=44.099 E(ELEC)=164.676 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=8.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1128390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1129732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1130762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1132174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15334.680 E(kin)=8056.035 temperature=301.973 | | Etotal =-23390.715 grad(E)=26.326 E(BOND)=2876.435 E(ANGL)=2207.888 | | E(DIHE)=3969.786 E(IMPR)=438.890 E(VDW )=1690.814 E(ELEC)=-34649.123 | | E(HARM)=0.000 E(CDIH)=8.796 E(NCS )=0.000 E(NOE )=65.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15290.133 E(kin)=8011.866 temperature=300.317 | | Etotal =-23301.999 grad(E)=26.598 E(BOND)=2909.870 E(ANGL)=2188.602 | | E(DIHE)=3957.013 E(IMPR)=460.005 E(VDW )=1605.322 E(ELEC)=-34500.504 | | E(HARM)=0.000 E(CDIH)=14.641 E(NCS )=0.000 E(NOE )=63.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.396 E(kin)=43.507 temperature=1.631 | | Etotal =54.455 grad(E)=0.164 E(BOND)=36.273 E(ANGL)=27.717 | | E(DIHE)=6.112 E(IMPR)=18.601 E(VDW )=63.226 E(ELEC)=97.731 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15093.626 E(kin)=8040.628 temperature=301.395 | | Etotal =-23134.255 grad(E)=26.716 E(BOND)=2920.617 E(ANGL)=2219.628 | | E(DIHE)=3960.492 E(IMPR)=481.799 E(VDW )=1526.935 E(ELEC)=-34325.156 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=65.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=251.629 E(kin)=50.872 temperature=1.907 | | Etotal =222.243 grad(E)=0.230 E(BOND)=40.320 E(ANGL)=53.761 | | E(DIHE)=10.791 E(IMPR)=37.091 E(VDW )=75.507 E(ELEC)=191.406 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=7.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1133271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1134798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15355.883 E(kin)=8073.782 temperature=302.638 | | Etotal =-23429.665 grad(E)=26.230 E(BOND)=2860.575 E(ANGL)=2228.049 | | E(DIHE)=3937.658 E(IMPR)=462.912 E(VDW )=1731.873 E(ELEC)=-34723.329 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=57.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15388.632 E(kin)=8005.708 temperature=300.086 | | Etotal =-23394.340 grad(E)=26.544 E(BOND)=2896.570 E(ANGL)=2199.190 | | E(DIHE)=3947.084 E(IMPR)=468.120 E(VDW )=1655.333 E(ELEC)=-34637.646 | | E(HARM)=0.000 E(CDIH)=13.248 E(NCS )=0.000 E(NOE )=63.760 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.826 E(kin)=43.926 temperature=1.647 | | Etotal =47.167 grad(E)=0.208 E(BOND)=34.851 E(ANGL)=32.876 | | E(DIHE)=8.780 E(IMPR)=16.403 E(VDW )=50.097 E(ELEC)=43.782 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=3.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15167.378 E(kin)=8031.898 temperature=301.068 | | Etotal =-23199.276 grad(E)=26.673 E(BOND)=2914.605 E(ANGL)=2214.519 | | E(DIHE)=3957.140 E(IMPR)=478.380 E(VDW )=1559.034 E(ELEC)=-34403.278 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=65.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.903 E(kin)=51.498 temperature=1.930 | | Etotal =224.240 grad(E)=0.236 E(BOND)=40.390 E(ANGL)=50.162 | | E(DIHE)=11.845 E(IMPR)=33.677 E(VDW )=89.412 E(ELEC)=215.095 | | E(HARM)=0.000 E(CDIH)=3.368 E(NCS )=0.000 E(NOE )=7.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.00656 -0.01671 0.01683 ang. mom. [amu A/ps] : -85722.24850 470694.93972 319003.22278 kin. ener. [Kcal/mol] : 0.32380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-15939.760 E(kin)=7316.347 temperature=274.246 | | Etotal =-23256.107 grad(E)=26.438 E(BOND)=2818.421 E(ANGL)=2298.313 | | E(DIHE)=3937.658 E(IMPR)=608.359 E(VDW )=1731.873 E(ELEC)=-34723.329 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=57.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1136817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16675.037 E(kin)=7356.071 temperature=275.735 | | Etotal =-24031.107 grad(E)=25.501 E(BOND)=2735.616 E(ANGL)=2095.499 | | E(DIHE)=3963.411 E(IMPR)=464.591 E(VDW )=1581.150 E(ELEC)=-34956.475 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=77.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16394.106 E(kin)=7426.152 temperature=278.362 | | Etotal =-23820.259 grad(E)=25.877 E(BOND)=2764.729 E(ANGL)=2119.036 | | E(DIHE)=3945.160 E(IMPR)=473.474 E(VDW )=1601.873 E(ELEC)=-34802.006 | | E(HARM)=0.000 E(CDIH)=12.395 E(NCS )=0.000 E(NOE )=65.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.586 E(kin)=65.076 temperature=2.439 | | Etotal =197.673 grad(E)=0.275 E(BOND)=42.146 E(ANGL)=51.381 | | E(DIHE)=10.123 E(IMPR)=29.596 E(VDW )=69.206 E(ELEC)=65.669 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=6.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1136717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1137700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16899.690 E(kin)=7361.624 temperature=275.943 | | Etotal =-24261.314 grad(E)=25.528 E(BOND)=2743.223 E(ANGL)=2024.933 | | E(DIHE)=3944.995 E(IMPR)=429.511 E(VDW )=1620.232 E(ELEC)=-35102.268 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=66.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16805.567 E(kin)=7364.990 temperature=276.069 | | Etotal =-24170.558 grad(E)=25.519 E(BOND)=2726.213 E(ANGL)=2053.104 | | E(DIHE)=3952.610 E(IMPR)=436.126 E(VDW )=1590.859 E(ELEC)=-35011.547 | | E(HARM)=0.000 E(CDIH)=16.637 E(NCS )=0.000 E(NOE )=65.441 | | 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 50 steps ----------------------- | E(kin)+E(total)=74.849 E(kin)=40.367 temperature=1.513 | | Etotal =76.514 grad(E)=0.203 E(BOND)=27.363 E(ANGL)=20.975 | | E(DIHE)=6.321 E(IMPR)=15.741 E(VDW )=13.116 E(ELEC)=59.749 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=7.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16599.837 E(kin)=7395.571 temperature=277.216 | | Etotal =-23995.408 grad(E)=25.698 E(BOND)=2745.471 E(ANGL)=2086.070 | | E(DIHE)=3948.885 E(IMPR)=454.800 E(VDW )=1596.366 E(ELEC)=-34906.777 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=65.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=268.653 E(kin)=62.188 temperature=2.331 | | Etotal =230.525 grad(E)=0.301 E(BOND)=40.415 E(ANGL)=51.252 | | E(DIHE)=9.224 E(IMPR)=30.176 E(VDW )=50.111 E(ELEC)=122.139 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=7.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1137996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1139257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1140500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17012.081 E(kin)=7353.871 temperature=275.653 | | Etotal =-24365.952 grad(E)=25.414 E(BOND)=2660.464 E(ANGL)=2082.939 | | E(DIHE)=3913.264 E(IMPR)=452.262 E(VDW )=1774.482 E(ELEC)=-35332.882 | | E(HARM)=0.000 E(CDIH)=14.433 E(NCS )=0.000 E(NOE )=69.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16948.457 E(kin)=7350.359 temperature=275.521 | | Etotal =-24298.816 grad(E)=25.399 E(BOND)=2713.965 E(ANGL)=2048.268 | | E(DIHE)=3937.572 E(IMPR)=439.089 E(VDW )=1728.701 E(ELEC)=-35245.075 | | E(HARM)=0.000 E(CDIH)=15.405 E(NCS )=0.000 E(NOE )=63.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.088 E(kin)=39.149 temperature=1.467 | | Etotal =51.474 grad(E)=0.150 E(BOND)=33.311 E(ANGL)=32.084 | | E(DIHE)=11.898 E(IMPR)=20.256 E(VDW )=39.145 E(ELEC)=61.453 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=7.456 | | 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)=-16716.044 E(kin)=7380.500 temperature=276.651 | | Etotal =-24096.544 grad(E)=25.598 E(BOND)=2734.969 E(ANGL)=2073.469 | | E(DIHE)=3945.114 E(IMPR)=449.563 E(VDW )=1640.478 E(ELEC)=-35019.543 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=64.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.713 E(kin)=59.526 temperature=2.231 | | Etotal =238.261 grad(E)=0.296 E(BOND)=40.980 E(ANGL)=49.111 | | E(DIHE)=11.505 E(IMPR)=28.261 E(VDW )=77.952 E(ELEC)=191.407 | | E(HARM)=0.000 E(CDIH)=4.688 E(NCS )=0.000 E(NOE )=7.266 | | 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 1141857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1142841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1144586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17009.886 E(kin)=7380.691 temperature=276.658 | | Etotal =-24390.578 grad(E)=25.594 E(BOND)=2709.860 E(ANGL)=2077.900 | | E(DIHE)=3964.633 E(IMPR)=445.340 E(VDW )=1736.739 E(ELEC)=-35404.800 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=68.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17009.616 E(kin)=7338.027 temperature=275.059 | | Etotal =-24347.643 grad(E)=25.372 E(BOND)=2712.265 E(ANGL)=2050.610 | | E(DIHE)=3941.650 E(IMPR)=446.269 E(VDW )=1728.421 E(ELEC)=-35309.435 | | E(HARM)=0.000 E(CDIH)=13.119 E(NCS )=0.000 E(NOE )=69.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.372 E(kin)=34.993 temperature=1.312 | | Etotal =35.145 grad(E)=0.170 E(BOND)=36.513 E(ANGL)=33.067 | | E(DIHE)=17.132 E(IMPR)=13.667 E(VDW )=39.633 E(ELEC)=52.514 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=9.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16789.437 E(kin)=7369.882 temperature=276.253 | | Etotal =-24159.319 grad(E)=25.542 E(BOND)=2729.293 E(ANGL)=2067.755 | | E(DIHE)=3944.248 E(IMPR)=448.739 E(VDW )=1662.463 E(ELEC)=-35092.016 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=65.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.782 E(kin)=57.462 temperature=2.154 | | Etotal =233.895 grad(E)=0.287 E(BOND)=41.103 E(ANGL)=46.693 | | E(DIHE)=13.225 E(IMPR)=25.451 E(VDW )=80.001 E(ELEC)=209.580 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=8.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.01282 -0.00763 0.01429 ang. mom. [amu A/ps] : 68897.12287 108149.84791 401373.99008 kin. ener. [Kcal/mol] : 0.22831 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-17636.390 E(kin)=6591.926 temperature=247.092 | | Etotal =-24228.315 grad(E)=25.919 E(BOND)=2670.650 E(ANGL)=2145.440 | | E(DIHE)=3964.633 E(IMPR)=579.272 E(VDW )=1736.739 E(ELEC)=-35404.800 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=68.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1145431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1145920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18378.312 E(kin)=6676.059 temperature=250.245 | | Etotal =-25054.371 grad(E)=25.090 E(BOND)=2607.574 E(ANGL)=1948.713 | | E(DIHE)=3935.380 E(IMPR)=421.348 E(VDW )=1815.219 E(ELEC)=-35866.425 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=69.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18055.977 E(kin)=6762.279 temperature=253.477 | | Etotal =-24818.255 grad(E)=24.999 E(BOND)=2622.151 E(ANGL)=1937.822 | | E(DIHE)=3950.568 E(IMPR)=448.931 E(VDW )=1763.323 E(ELEC)=-35618.956 | | E(HARM)=0.000 E(CDIH)=13.289 E(NCS )=0.000 E(NOE )=64.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.184 E(kin)=44.785 temperature=1.679 | | Etotal =209.157 grad(E)=0.265 E(BOND)=32.473 E(ANGL)=48.646 | | E(DIHE)=18.180 E(IMPR)=29.472 E(VDW )=48.980 E(ELEC)=158.694 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=9.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1146487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1146995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18500.469 E(kin)=6646.454 temperature=249.136 | | Etotal =-25146.923 grad(E)=24.846 E(BOND)=2610.534 E(ANGL)=1884.683 | | E(DIHE)=3940.311 E(IMPR)=404.259 E(VDW )=1877.829 E(ELEC)=-35942.528 | | E(HARM)=0.000 E(CDIH)=12.478 E(NCS )=0.000 E(NOE )=65.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18477.020 E(kin)=6683.463 temperature=250.523 | | Etotal =-25160.483 grad(E)=24.639 E(BOND)=2588.496 E(ANGL)=1871.637 | | E(DIHE)=3927.678 E(IMPR)=414.150 E(VDW )=1848.360 E(ELEC)=-35887.498 | | E(HARM)=0.000 E(CDIH)=14.093 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 50 steps ----------------------- | E(kin)+E(total)=39.503 E(kin)=51.521 temperature=1.931 | | Etotal =59.334 grad(E)=0.353 E(BOND)=40.877 E(ANGL)=32.055 | | E(DIHE)=5.027 E(IMPR)=11.098 E(VDW )=15.236 E(ELEC)=36.502 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18266.498 E(kin)=6722.871 temperature=252.000 | | Etotal =-24989.369 grad(E)=24.819 E(BOND)=2605.324 E(ANGL)=1904.730 | | E(DIHE)=3939.123 E(IMPR)=431.541 E(VDW )=1805.842 E(ELEC)=-35753.227 | | E(HARM)=0.000 E(CDIH)=13.691 E(NCS )=0.000 E(NOE )=63.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.137 E(kin)=62.314 temperature=2.336 | | Etotal =230.029 grad(E)=0.360 E(BOND)=40.569 E(ANGL)=52.840 | | E(DIHE)=17.575 E(IMPR)=28.254 E(VDW )=55.887 E(ELEC)=176.881 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=7.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1147347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1148304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1149201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18587.167 E(kin)=6732.164 temperature=252.349 | | Etotal =-25319.331 grad(E)=24.325 E(BOND)=2588.909 E(ANGL)=1833.493 | | E(DIHE)=3963.442 E(IMPR)=402.434 E(VDW )=1863.953 E(ELEC)=-36055.635 | | E(HARM)=0.000 E(CDIH)=14.862 E(NCS )=0.000 E(NOE )=69.211 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18528.586 E(kin)=6681.683 temperature=250.456 | | Etotal =-25210.269 grad(E)=24.594 E(BOND)=2585.282 E(ANGL)=1861.103 | | E(DIHE)=3947.494 E(IMPR)=411.945 E(VDW )=1855.486 E(ELEC)=-35952.246 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=65.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.551 E(kin)=41.384 temperature=1.551 | | Etotal =56.684 grad(E)=0.319 E(BOND)=30.939 E(ANGL)=39.907 | | E(DIHE)=13.124 E(IMPR)=11.456 E(VDW )=25.752 E(ELEC)=48.911 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=7.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18353.861 E(kin)=6709.142 temperature=251.486 | | Etotal =-25063.002 grad(E)=24.744 E(BOND)=2598.643 E(ANGL)=1890.187 | | E(DIHE)=3941.914 E(IMPR)=425.009 E(VDW )=1822.390 E(ELEC)=-35819.567 | | E(HARM)=0.000 E(CDIH)=14.111 E(NCS )=0.000 E(NOE )=64.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=251.181 E(kin)=59.469 temperature=2.229 | | Etotal =217.233 grad(E)=0.363 E(BOND)=38.802 E(ANGL)=53.058 | | E(DIHE)=16.701 E(IMPR)=25.715 E(VDW )=53.395 E(ELEC)=174.520 | | E(HARM)=0.000 E(CDIH)=2.356 E(NCS )=0.000 E(NOE )=7.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1149825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1150843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18654.611 E(kin)=6730.599 temperature=252.290 | | Etotal =-25385.210 grad(E)=24.101 E(BOND)=2605.239 E(ANGL)=1844.043 | | E(DIHE)=3949.491 E(IMPR)=435.021 E(VDW )=1974.456 E(ELEC)=-36268.073 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=64.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18637.893 E(kin)=6676.598 temperature=250.266 | | Etotal =-25314.491 grad(E)=24.484 E(BOND)=2579.715 E(ANGL)=1874.892 | | E(DIHE)=3965.589 E(IMPR)=414.547 E(VDW )=1892.784 E(ELEC)=-36111.204 | | E(HARM)=0.000 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=58.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.672 E(kin)=36.673 temperature=1.375 | | Etotal =42.246 grad(E)=0.279 E(BOND)=34.185 E(ANGL)=34.786 | | E(DIHE)=8.415 E(IMPR)=11.201 E(VDW )=41.840 E(ELEC)=70.393 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18424.869 E(kin)=6701.006 temperature=251.181 | | Etotal =-25125.874 grad(E)=24.679 E(BOND)=2593.911 E(ANGL)=1886.363 | | E(DIHE)=3947.832 E(IMPR)=422.393 E(VDW )=1839.988 E(ELEC)=-35892.476 | | E(HARM)=0.000 E(CDIH)=13.226 E(NCS )=0.000 E(NOE )=62.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=250.105 E(kin)=56.456 temperature=2.116 | | Etotal =218.398 grad(E)=0.362 E(BOND)=38.581 E(ANGL)=49.576 | | E(DIHE)=18.221 E(IMPR)=23.406 E(VDW )=59.203 E(ELEC)=200.072 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=7.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.02831 -0.02588 -0.01886 ang. mom. [amu A/ps] : -84600.57102 397995.40493 366051.57389 kin. ener. [Kcal/mol] : 0.97697 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-19181.456 E(kin)=6046.768 temperature=226.657 | | Etotal =-25228.224 grad(E)=24.641 E(BOND)=2568.611 E(ANGL)=1907.846 | | E(DIHE)=3949.491 E(IMPR)=564.832 E(VDW )=1974.456 E(ELEC)=-36268.073 | | E(HARM)=0.000 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=64.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1151993 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19991.326 E(kin)=6048.312 temperature=226.715 | | Etotal =-26039.638 grad(E)=23.553 E(BOND)=2478.721 E(ANGL)=1706.476 | | E(DIHE)=3957.105 E(IMPR)=398.516 E(VDW )=1812.357 E(ELEC)=-36474.011 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=70.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19647.078 E(kin)=6101.331 temperature=228.702 | | Etotal =-25748.409 grad(E)=23.987 E(BOND)=2487.112 E(ANGL)=1764.574 | | E(DIHE)=3956.598 E(IMPR)=416.269 E(VDW )=1854.237 E(ELEC)=-36308.245 | | E(HARM)=0.000 E(CDIH)=12.422 E(NCS )=0.000 E(NOE )=68.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.966 E(kin)=37.360 temperature=1.400 | | Etotal =222.017 grad(E)=0.270 E(BOND)=52.685 E(ANGL)=45.463 | | E(DIHE)=6.793 E(IMPR)=26.867 E(VDW )=70.073 E(ELEC)=82.133 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=2.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1152319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1152569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1153558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20187.766 E(kin)=6050.136 temperature=226.783 | | Etotal =-26237.902 grad(E)=23.387 E(BOND)=2475.638 E(ANGL)=1681.880 | | E(DIHE)=3957.460 E(IMPR)=373.155 E(VDW )=1969.723 E(ELEC)=-36762.480 | | E(HARM)=0.000 E(CDIH)=13.930 E(NCS )=0.000 E(NOE )=52.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20093.297 E(kin)=6026.838 temperature=225.910 | | Etotal =-26120.136 grad(E)=23.523 E(BOND)=2436.339 E(ANGL)=1706.029 | | E(DIHE)=3964.894 E(IMPR)=393.958 E(VDW )=1912.318 E(ELEC)=-36604.425 | | E(HARM)=0.000 E(CDIH)=11.628 E(NCS )=0.000 E(NOE )=59.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.854 E(kin)=24.905 temperature=0.934 | | Etotal =58.769 grad(E)=0.134 E(BOND)=43.427 E(ANGL)=23.212 | | E(DIHE)=9.237 E(IMPR)=16.615 E(VDW )=36.272 E(ELEC)=73.001 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=3.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19870.188 E(kin)=6064.085 temperature=227.306 | | Etotal =-25934.272 grad(E)=23.755 E(BOND)=2461.726 E(ANGL)=1735.301 | | E(DIHE)=3960.746 E(IMPR)=405.114 E(VDW )=1883.278 E(ELEC)=-36456.335 | | E(HARM)=0.000 E(CDIH)=12.025 E(NCS )=0.000 E(NOE )=63.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=286.307 E(kin)=48.942 temperature=1.835 | | Etotal =246.815 grad(E)=0.315 E(BOND)=54.546 E(ANGL)=46.472 | | E(DIHE)=9.107 E(IMPR)=24.968 E(VDW )=62.899 E(ELEC)=167.237 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1154704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1155898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1156638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20203.639 E(kin)=6010.074 temperature=225.282 | | Etotal =-26213.713 grad(E)=23.300 E(BOND)=2462.859 E(ANGL)=1697.964 | | E(DIHE)=3953.671 E(IMPR)=378.292 E(VDW )=2058.068 E(ELEC)=-36838.331 | | E(HARM)=0.000 E(CDIH)=14.551 E(NCS )=0.000 E(NOE )=59.213 | | 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)=-20202.984 E(kin)=6003.361 temperature=225.030 | | Etotal =-26206.346 grad(E)=23.404 E(BOND)=2438.567 E(ANGL)=1693.495 | | E(DIHE)=3957.819 E(IMPR)=377.882 E(VDW )=2003.475 E(ELEC)=-36747.763 | | E(HARM)=0.000 E(CDIH)=10.714 E(NCS )=0.000 E(NOE )=59.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.057 E(kin)=24.378 temperature=0.914 | | Etotal =23.247 grad(E)=0.090 E(BOND)=35.575 E(ANGL)=21.477 | | E(DIHE)=7.966 E(IMPR)=13.038 E(VDW )=34.905 E(ELEC)=49.575 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19981.120 E(kin)=6043.843 temperature=226.548 | | Etotal =-26024.963 grad(E)=23.638 E(BOND)=2454.006 E(ANGL)=1721.366 | | E(DIHE)=3959.770 E(IMPR)=396.036 E(VDW )=1923.343 E(ELEC)=-36553.478 | | E(HARM)=0.000 E(CDIH)=11.588 E(NCS )=0.000 E(NOE )=62.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=281.569 E(kin)=51.131 temperature=1.917 | | Etotal =239.252 grad(E)=0.310 E(BOND)=50.245 E(ANGL)=44.519 | | E(DIHE)=8.851 E(IMPR)=25.240 E(VDW )=79.083 E(ELEC)=195.801 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=5.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1157284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1159030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20343.275 E(kin)=5967.332 temperature=223.680 | | Etotal =-26310.608 grad(E)=23.466 E(BOND)=2461.306 E(ANGL)=1695.880 | | E(DIHE)=3971.598 E(IMPR)=412.911 E(VDW )=2009.768 E(ELEC)=-36933.602 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=62.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20281.227 E(kin)=6019.058 temperature=225.618 | | Etotal =-26300.284 grad(E)=23.350 E(BOND)=2426.298 E(ANGL)=1697.846 | | E(DIHE)=3957.302 E(IMPR)=390.803 E(VDW )=2051.605 E(ELEC)=-36898.019 | | E(HARM)=0.000 E(CDIH)=13.222 E(NCS )=0.000 E(NOE )=60.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.021 E(kin)=33.293 temperature=1.248 | | Etotal =67.047 grad(E)=0.111 E(BOND)=40.075 E(ANGL)=25.550 | | E(DIHE)=5.639 E(IMPR)=9.954 E(VDW )=27.753 E(ELEC)=42.506 | | E(HARM)=0.000 E(CDIH)=2.919 E(NCS )=0.000 E(NOE )=5.703 | | 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)=-20056.147 E(kin)=6037.647 temperature=226.315 | | Etotal =-26093.794 grad(E)=23.566 E(BOND)=2447.079 E(ANGL)=1715.486 | | E(DIHE)=3959.153 E(IMPR)=394.728 E(VDW )=1955.409 E(ELEC)=-36639.613 | | E(HARM)=0.000 E(CDIH)=11.997 E(NCS )=0.000 E(NOE )=61.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=278.159 E(kin)=48.508 temperature=1.818 | | Etotal =241.387 grad(E)=0.301 E(BOND)=49.385 E(ANGL)=41.873 | | E(DIHE)=8.237 E(IMPR)=22.532 E(VDW )=89.262 E(ELEC)=226.855 | | E(HARM)=0.000 E(CDIH)=2.909 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] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.02081 -0.00291 0.00811 ang. mom. [amu A/ps] : 51839.95581-103030.75656-188266.54565 kin. ener. [Kcal/mol] : 0.27135 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-20916.166 E(kin)=5340.390 temperature=200.179 | | Etotal =-26256.556 grad(E)=23.614 E(BOND)=2427.491 E(ANGL)=1754.096 | | E(DIHE)=3971.598 E(IMPR)=442.562 E(VDW )=2009.768 E(ELEC)=-36933.602 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=62.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1159152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1158891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21595.949 E(kin)=5374.355 temperature=201.452 | | Etotal =-26970.303 grad(E)=22.435 E(BOND)=2333.866 E(ANGL)=1559.388 | | E(DIHE)=3957.454 E(IMPR)=385.183 E(VDW )=1979.767 E(ELEC)=-37255.998 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=56.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21349.898 E(kin)=5418.564 temperature=203.110 | | Etotal =-26768.462 grad(E)=22.773 E(BOND)=2321.651 E(ANGL)=1611.748 | | E(DIHE)=3953.752 E(IMPR)=381.408 E(VDW )=1966.411 E(ELEC)=-37075.686 | | E(HARM)=0.000 E(CDIH)=13.157 E(NCS )=0.000 E(NOE )=59.097 | | 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)=210.437 E(kin)=50.660 temperature=1.899 | | Etotal =172.041 grad(E)=0.248 E(BOND)=48.609 E(ANGL)=43.043 | | E(DIHE)=7.586 E(IMPR)=13.276 E(VDW )=20.789 E(ELEC)=106.485 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=5.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1159324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1160253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1161291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21736.725 E(kin)=5406.110 temperature=202.643 | | Etotal =-27142.835 grad(E)=22.205 E(BOND)=2354.333 E(ANGL)=1526.503 | | E(DIHE)=3932.677 E(IMPR)=354.573 E(VDW )=2140.280 E(ELEC)=-37524.606 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=57.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21659.502 E(kin)=5353.940 temperature=200.687 | | Etotal =-27013.442 grad(E)=22.434 E(BOND)=2308.561 E(ANGL)=1558.175 | | E(DIHE)=3953.865 E(IMPR)=358.361 E(VDW )=2075.807 E(ELEC)=-37337.912 | | E(HARM)=0.000 E(CDIH)=11.933 E(NCS )=0.000 E(NOE )=57.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.099 E(kin)=20.486 temperature=0.768 | | Etotal =43.535 grad(E)=0.112 E(BOND)=38.833 E(ANGL)=18.796 | | E(DIHE)=14.508 E(IMPR)=12.658 E(VDW )=34.811 E(ELEC)=65.448 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=1.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21504.700 E(kin)=5386.252 temperature=201.898 | | Etotal =-26890.952 grad(E)=22.604 E(BOND)=2315.106 E(ANGL)=1584.961 | | E(DIHE)=3953.808 E(IMPR)=369.884 E(VDW )=2021.109 E(ELEC)=-37206.799 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=58.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=215.919 E(kin)=50.370 temperature=1.888 | | Etotal =175.358 grad(E)=0.256 E(BOND)=44.477 E(ANGL)=42.668 | | E(DIHE)=11.577 E(IMPR)=17.350 E(VDW )=61.756 E(ELEC)=158.120 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1162152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1163122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1164715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21803.759 E(kin)=5323.279 temperature=199.538 | | Etotal =-27127.037 grad(E)=22.306 E(BOND)=2359.098 E(ANGL)=1555.874 | | E(DIHE)=3942.393 E(IMPR)=335.033 E(VDW )=2158.245 E(ELEC)=-37557.792 | | E(HARM)=0.000 E(CDIH)=9.191 E(NCS )=0.000 E(NOE )=70.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21793.615 E(kin)=5341.904 temperature=200.236 | | Etotal =-27135.519 grad(E)=22.279 E(BOND)=2293.533 E(ANGL)=1554.393 | | E(DIHE)=3948.660 E(IMPR)=351.958 E(VDW )=2143.191 E(ELEC)=-37496.327 | | E(HARM)=0.000 E(CDIH)=11.466 E(NCS )=0.000 E(NOE )=57.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.056 E(kin)=23.892 temperature=0.896 | | Etotal =26.317 grad(E)=0.080 E(BOND)=44.952 E(ANGL)=13.965 | | E(DIHE)=6.684 E(IMPR)=8.872 E(VDW )=12.785 E(ELEC)=39.280 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21601.005 E(kin)=5371.470 temperature=201.344 | | Etotal =-26972.474 grad(E)=22.495 E(BOND)=2307.915 E(ANGL)=1574.772 | | E(DIHE)=3952.092 E(IMPR)=363.909 E(VDW )=2061.803 E(ELEC)=-37303.308 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=58.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.141 E(kin)=48.153 temperature=1.805 | | Etotal =184.453 grad(E)=0.263 E(BOND)=45.780 E(ANGL)=38.553 | | E(DIHE)=10.494 E(IMPR)=17.272 E(VDW )=76.870 E(ELEC)=189.236 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1166324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1168180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1169936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21766.603 E(kin)=5311.132 temperature=199.083 | | Etotal =-27077.735 grad(E)=22.473 E(BOND)=2355.814 E(ANGL)=1570.844 | | E(DIHE)=3936.858 E(IMPR)=385.133 E(VDW )=2203.027 E(ELEC)=-37600.250 | | E(HARM)=0.000 E(CDIH)=11.626 E(NCS )=0.000 E(NOE )=59.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21783.300 E(kin)=5331.081 temperature=199.830 | | Etotal =-27114.382 grad(E)=22.282 E(BOND)=2301.595 E(ANGL)=1544.066 | | E(DIHE)=3940.290 E(IMPR)=363.593 E(VDW )=2185.893 E(ELEC)=-37524.298 | | E(HARM)=0.000 E(CDIH)=11.222 E(NCS )=0.000 E(NOE )=63.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.971 E(kin)=19.546 temperature=0.733 | | Etotal =20.687 grad(E)=0.109 E(BOND)=40.560 E(ANGL)=18.821 | | E(DIHE)=5.844 E(IMPR)=10.336 E(VDW )=30.245 E(ELEC)=45.850 | | E(HARM)=0.000 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=2.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21646.579 E(kin)=5361.372 temperature=200.966 | | Etotal =-27007.951 grad(E)=22.442 E(BOND)=2306.335 E(ANGL)=1567.096 | | E(DIHE)=3949.142 E(IMPR)=363.830 E(VDW )=2092.826 E(ELEC)=-37358.556 | | E(HARM)=0.000 E(CDIH)=11.945 E(NCS )=0.000 E(NOE )=59.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.794 E(kin)=46.265 temperature=1.734 | | Etotal =171.465 grad(E)=0.252 E(BOND)=44.617 E(ANGL)=37.150 | | E(DIHE)=10.828 E(IMPR)=15.826 E(VDW )=86.877 E(ELEC)=191.155 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 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] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.00066 -0.01271 0.02067 ang. mom. [amu A/ps] :-105508.49009 168995.02743-242387.10259 kin. ener. [Kcal/mol] : 0.31506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-22352.558 E(kin)=4685.799 temperature=175.643 | | Etotal =-27038.357 grad(E)=22.556 E(BOND)=2323.723 E(ANGL)=1629.391 | | E(DIHE)=3936.858 E(IMPR)=398.055 E(VDW )=2203.027 E(ELEC)=-37600.250 | | E(HARM)=0.000 E(CDIH)=11.626 E(NCS )=0.000 E(NOE )=59.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1170691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23181.358 E(kin)=4735.124 temperature=177.491 | | Etotal =-27916.482 grad(E)=20.764 E(BOND)=2182.257 E(ANGL)=1422.187 | | E(DIHE)=3935.977 E(IMPR)=306.005 E(VDW )=2227.265 E(ELEC)=-38068.735 | | E(HARM)=0.000 E(CDIH)=8.815 E(NCS )=0.000 E(NOE )=69.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22872.198 E(kin)=4769.503 temperature=178.780 | | Etotal =-27641.702 grad(E)=21.269 E(BOND)=2181.388 E(ANGL)=1456.582 | | E(DIHE)=3946.070 E(IMPR)=339.540 E(VDW )=2200.035 E(ELEC)=-37833.348 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=57.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.499 E(kin)=54.733 temperature=2.052 | | Etotal =213.156 grad(E)=0.322 E(BOND)=46.827 E(ANGL)=41.017 | | E(DIHE)=9.437 E(IMPR)=15.878 E(VDW )=19.127 E(ELEC)=155.519 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=5.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1170937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1171765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23396.790 E(kin)=4694.439 temperature=175.966 | | Etotal =-28091.229 grad(E)=20.831 E(BOND)=2203.517 E(ANGL)=1365.418 | | E(DIHE)=3933.611 E(IMPR)=336.672 E(VDW )=2338.529 E(ELEC)=-38343.116 | | E(HARM)=0.000 E(CDIH)=11.995 E(NCS )=0.000 E(NOE )=62.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23289.582 E(kin)=4695.132 temperature=175.992 | | Etotal =-27984.714 grad(E)=20.797 E(BOND)=2139.828 E(ANGL)=1402.051 | | E(DIHE)=3934.730 E(IMPR)=324.808 E(VDW )=2269.591 E(ELEC)=-38123.746 | | E(HARM)=0.000 E(CDIH)=10.247 E(NCS )=0.000 E(NOE )=57.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.662 E(kin)=24.345 temperature=0.913 | | Etotal =62.642 grad(E)=0.135 E(BOND)=44.300 E(ANGL)=18.824 | | E(DIHE)=6.454 E(IMPR)=9.276 E(VDW )=49.176 E(ELEC)=115.086 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=7.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23080.890 E(kin)=4732.318 temperature=177.386 | | Etotal =-27813.208 grad(E)=21.033 E(BOND)=2160.608 E(ANGL)=1429.317 | | E(DIHE)=3940.400 E(IMPR)=332.174 E(VDW )=2234.813 E(ELEC)=-37978.547 | | E(HARM)=0.000 E(CDIH)=10.437 E(NCS )=0.000 E(NOE )=57.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=278.364 E(kin)=56.365 temperature=2.113 | | Etotal =232.581 grad(E)=0.342 E(BOND)=50.094 E(ANGL)=41.974 | | E(DIHE)=9.874 E(IMPR)=14.944 E(VDW )=51.006 E(ELEC)=199.495 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=6.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1172500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1173429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1174837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23469.990 E(kin)=4683.763 temperature=175.566 | | Etotal =-28153.753 grad(E)=20.639 E(BOND)=2117.887 E(ANGL)=1377.150 | | E(DIHE)=3933.701 E(IMPR)=330.643 E(VDW )=2278.318 E(ELEC)=-38257.119 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=55.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23444.002 E(kin)=4676.729 temperature=175.303 | | Etotal =-28120.731 grad(E)=20.632 E(BOND)=2124.308 E(ANGL)=1388.255 | | E(DIHE)=3939.979 E(IMPR)=331.922 E(VDW )=2291.632 E(ELEC)=-38266.541 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=57.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.771 E(kin)=25.262 temperature=0.947 | | Etotal =28.429 grad(E)=0.117 E(BOND)=40.813 E(ANGL)=15.375 | | E(DIHE)=7.069 E(IMPR)=9.355 E(VDW )=38.728 E(ELEC)=35.277 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=4.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23201.928 E(kin)=4713.788 temperature=176.692 | | Etotal =-27915.716 grad(E)=20.900 E(BOND)=2148.508 E(ANGL)=1415.630 | | E(DIHE)=3940.260 E(IMPR)=332.090 E(VDW )=2253.752 E(ELEC)=-38074.545 | | E(HARM)=0.000 E(CDIH)=10.904 E(NCS )=0.000 E(NOE )=57.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=284.737 E(kin)=54.931 temperature=2.059 | | Etotal =239.474 grad(E)=0.344 E(BOND)=50.210 E(ANGL)=40.348 | | E(DIHE)=9.039 E(IMPR)=13.344 E(VDW )=54.330 E(ELEC)=213.022 | | E(HARM)=0.000 E(CDIH)=2.107 E(NCS )=0.000 E(NOE )=5.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1176197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1177523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23434.523 E(kin)=4636.699 temperature=173.802 | | Etotal =-28071.222 grad(E)=20.708 E(BOND)=2148.372 E(ANGL)=1434.904 | | E(DIHE)=3940.016 E(IMPR)=325.335 E(VDW )=2319.465 E(ELEC)=-38306.988 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=60.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23449.924 E(kin)=4663.580 temperature=174.810 | | Etotal =-28113.504 grad(E)=20.643 E(BOND)=2119.996 E(ANGL)=1410.639 | | E(DIHE)=3932.370 E(IMPR)=320.921 E(VDW )=2282.429 E(ELEC)=-38246.299 | | E(HARM)=0.000 E(CDIH)=11.772 E(NCS )=0.000 E(NOE )=54.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.574 E(kin)=22.248 temperature=0.834 | | Etotal =24.770 grad(E)=0.108 E(BOND)=36.183 E(ANGL)=14.352 | | E(DIHE)=6.237 E(IMPR)=7.096 E(VDW )=20.558 E(ELEC)=41.545 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=6.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23263.927 E(kin)=4701.236 temperature=176.221 | | Etotal =-27965.163 grad(E)=20.835 E(BOND)=2141.380 E(ANGL)=1414.382 | | E(DIHE)=3938.287 E(IMPR)=329.298 E(VDW )=2260.922 E(ELEC)=-38117.484 | | E(HARM)=0.000 E(CDIH)=11.121 E(NCS )=0.000 E(NOE )=56.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=269.056 E(kin)=53.474 temperature=2.004 | | Etotal =224.721 grad(E)=0.322 E(BOND)=48.688 E(ANGL)=35.737 | | E(DIHE)=9.093 E(IMPR)=13.020 E(VDW )=49.736 E(ELEC)=199.991 | | E(HARM)=0.000 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.00293 -0.00091 0.00857 ang. mom. [amu A/ps] : 132961.49277-235190.81178 196869.75614 kin. ener. [Kcal/mol] : 0.04433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-23995.000 E(kin)=4025.468 temperature=150.891 | | Etotal =-28020.468 grad(E)=20.840 E(BOND)=2133.540 E(ANGL)=1488.616 | | E(DIHE)=3940.016 E(IMPR)=337.208 E(VDW )=2319.465 E(ELEC)=-38306.988 | | E(HARM)=0.000 E(CDIH)=7.325 E(NCS )=0.000 E(NOE )=60.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1179494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1179882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24803.627 E(kin)=4054.959 temperature=151.996 | | Etotal =-28858.586 grad(E)=19.297 E(BOND)=2001.355 E(ANGL)=1248.826 | | E(DIHE)=3940.953 E(IMPR)=301.623 E(VDW )=2406.256 E(ELEC)=-38824.057 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=53.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24476.343 E(kin)=4100.588 temperature=153.706 | | Etotal =-28576.931 grad(E)=19.749 E(BOND)=2030.959 E(ANGL)=1321.102 | | E(DIHE)=3943.019 E(IMPR)=309.914 E(VDW )=2329.769 E(ELEC)=-38575.641 | | E(HARM)=0.000 E(CDIH)=10.456 E(NCS )=0.000 E(NOE )=53.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=254.467 E(kin)=46.236 temperature=1.733 | | Etotal =224.967 grad(E)=0.349 E(BOND)=29.035 E(ANGL)=45.138 | | E(DIHE)=4.557 E(IMPR)=11.707 E(VDW )=38.752 E(ELEC)=188.550 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=2.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1180728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1181706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1182882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24973.789 E(kin)=4023.197 temperature=150.806 | | Etotal =-28996.986 grad(E)=19.081 E(BOND)=1999.653 E(ANGL)=1235.173 | | E(DIHE)=3928.618 E(IMPR)=309.466 E(VDW )=2493.355 E(ELEC)=-39035.689 | | E(HARM)=0.000 E(CDIH)=12.777 E(NCS )=0.000 E(NOE )=59.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24908.776 E(kin)=4021.424 temperature=150.739 | | Etotal =-28930.200 grad(E)=19.250 E(BOND)=1992.388 E(ANGL)=1254.245 | | E(DIHE)=3942.650 E(IMPR)=311.527 E(VDW )=2435.993 E(ELEC)=-38932.418 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=52.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.157 E(kin)=22.136 temperature=0.830 | | Etotal =43.179 grad(E)=0.175 E(BOND)=22.298 E(ANGL)=18.329 | | E(DIHE)=8.012 E(IMPR)=9.285 E(VDW )=36.618 E(ELEC)=59.961 | | E(HARM)=0.000 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=2.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24692.559 E(kin)=4061.006 temperature=152.223 | | Etotal =-28753.565 grad(E)=19.500 E(BOND)=2011.673 E(ANGL)=1287.673 | | E(DIHE)=3942.834 E(IMPR)=310.720 E(VDW )=2382.881 E(ELEC)=-38754.029 | | E(HARM)=0.000 E(CDIH)=11.448 E(NCS )=0.000 E(NOE )=53.234 | | 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 100 steps ----------------------- | E(kin)+E(total)=283.100 E(kin)=53.671 temperature=2.012 | | Etotal =239.660 grad(E)=0.372 E(BOND)=32.281 E(ANGL)=48.001 | | E(DIHE)=6.520 E(IMPR)=10.597 E(VDW )=65.132 E(ELEC)=226.706 | | E(HARM)=0.000 E(CDIH)=2.268 E(NCS )=0.000 E(NOE )=2.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1183906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1185502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25023.447 E(kin)=4042.995 temperature=151.548 | | Etotal =-29066.443 grad(E)=18.917 E(BOND)=1974.812 E(ANGL)=1223.195 | | E(DIHE)=3942.110 E(IMPR)=307.138 E(VDW )=2469.942 E(ELEC)=-39055.054 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=62.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25005.706 E(kin)=4008.203 temperature=150.244 | | Etotal =-29013.910 grad(E)=19.130 E(BOND)=1983.525 E(ANGL)=1253.620 | | E(DIHE)=3935.598 E(IMPR)=297.601 E(VDW )=2492.275 E(ELEC)=-39040.845 | | E(HARM)=0.000 E(CDIH)=11.126 E(NCS )=0.000 E(NOE )=53.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.560 E(kin)=25.460 temperature=0.954 | | Etotal =25.574 grad(E)=0.138 E(BOND)=20.835 E(ANGL)=18.917 | | E(DIHE)=4.224 E(IMPR)=9.014 E(VDW )=14.292 E(ELEC)=20.744 | | E(HARM)=0.000 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=6.894 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-24796.942 E(kin)=4043.405 temperature=151.563 | | Etotal =-28840.347 grad(E)=19.377 E(BOND)=2002.291 E(ANGL)=1276.322 | | E(DIHE)=3940.422 E(IMPR)=306.347 E(VDW )=2419.346 E(ELEC)=-38849.635 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=53.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=274.362 E(kin)=52.498 temperature=1.968 | | Etotal =231.455 grad(E)=0.359 E(BOND)=31.866 E(ANGL)=43.739 | | E(DIHE)=6.777 E(IMPR)=11.840 E(VDW )=74.536 E(ELEC)=229.538 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=4.540 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1187056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1188346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25020.667 E(kin)=4005.413 temperature=150.139 | | Etotal =-29026.080 grad(E)=19.210 E(BOND)=1969.114 E(ANGL)=1264.618 | | E(DIHE)=3932.617 E(IMPR)=317.646 E(VDW )=2556.483 E(ELEC)=-39135.032 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=56.362 | | 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)=-25035.144 E(kin)=4001.221 temperature=149.982 | | Etotal =-29036.365 grad(E)=19.098 E(BOND)=1990.196 E(ANGL)=1250.737 | | E(DIHE)=3938.170 E(IMPR)=303.308 E(VDW )=2529.649 E(ELEC)=-39113.509 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=55.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.314 E(kin)=14.681 temperature=0.550 | | Etotal =14.665 grad(E)=0.068 E(BOND)=20.081 E(ANGL)=18.313 | | E(DIHE)=4.524 E(IMPR)=8.108 E(VDW )=29.117 E(ELEC)=31.295 | | E(HARM)=0.000 E(CDIH)=1.465 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 200 steps ----------------------------- | E(kin)+E(total)=-24856.492 E(kin)=4032.859 temperature=151.168 | | Etotal =-28889.351 grad(E)=19.307 E(BOND)=1999.267 E(ANGL)=1269.926 | | E(DIHE)=3939.859 E(IMPR)=305.588 E(VDW )=2446.922 E(ELEC)=-38915.603 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=53.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=259.040 E(kin)=49.544 temperature=1.857 | | Etotal =217.800 grad(E)=0.335 E(BOND)=29.830 E(ANGL)=40.514 | | E(DIHE)=6.365 E(IMPR)=11.105 E(VDW )=81.608 E(ELEC)=229.818 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.01651 0.00942 0.01871 ang. mom. [amu A/ps] : 24458.65344 446600.44144 -68851.52829 kin. ener. [Kcal/mol] : 0.38043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-25654.503 E(kin)=3315.834 temperature=124.291 | | Etotal =-28970.338 grad(E)=19.394 E(BOND)=1969.114 E(ANGL)=1312.428 | | E(DIHE)=3932.617 E(IMPR)=325.579 E(VDW )=2556.483 E(ELEC)=-39135.032 | | E(HARM)=0.000 E(CDIH)=12.111 E(NCS )=0.000 E(NOE )=56.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1190162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1190257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-26360.532 E(kin)=3350.293 temperature=125.582 | | Etotal =-29710.824 grad(E)=17.831 E(BOND)=1852.366 E(ANGL)=1147.084 | | E(DIHE)=3934.939 E(IMPR)=273.778 E(VDW )=2547.579 E(ELEC)=-39533.379 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=58.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26086.632 E(kin)=3420.988 temperature=128.232 | | Etotal =-29507.620 grad(E)=18.037 E(BOND)=1884.572 E(ANGL)=1160.700 | | E(DIHE)=3932.919 E(IMPR)=280.878 E(VDW )=2501.851 E(ELEC)=-39336.585 | | E(HARM)=0.000 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=57.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.388 E(kin)=44.342 temperature=1.662 | | Etotal =183.106 grad(E)=0.350 E(BOND)=28.796 E(ANGL)=34.323 | | E(DIHE)=6.433 E(IMPR)=9.289 E(VDW )=29.714 E(ELEC)=130.089 | | E(HARM)=0.000 E(CDIH)=2.193 E(NCS )=0.000 E(NOE )=3.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1190943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1191653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-26505.720 E(kin)=3345.481 temperature=125.402 | | Etotal =-29851.201 grad(E)=17.309 E(BOND)=1849.547 E(ANGL)=1075.953 | | E(DIHE)=3930.649 E(IMPR)=272.574 E(VDW )=2632.270 E(ELEC)=-39678.468 | | E(HARM)=0.000 E(CDIH)=12.938 E(NCS )=0.000 E(NOE )=53.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26453.721 E(kin)=3351.585 temperature=125.631 | | Etotal =-29805.306 grad(E)=17.571 E(BOND)=1846.800 E(ANGL)=1107.065 | | E(DIHE)=3934.923 E(IMPR)=268.085 E(VDW )=2599.973 E(ELEC)=-39625.959 | | E(HARM)=0.000 E(CDIH)=11.093 E(NCS )=0.000 E(NOE )=52.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.233 E(kin)=22.289 temperature=0.835 | | Etotal =38.977 grad(E)=0.198 E(BOND)=19.749 E(ANGL)=19.708 | | E(DIHE)=4.574 E(IMPR)=5.935 E(VDW )=31.301 E(ELEC)=49.919 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=3.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-26270.177 E(kin)=3386.286 temperature=126.932 | | Etotal =-29656.463 grad(E)=17.804 E(BOND)=1865.686 E(ANGL)=1133.882 | | E(DIHE)=3933.921 E(IMPR)=274.481 E(VDW )=2550.912 E(ELEC)=-39481.272 | | E(HARM)=0.000 E(CDIH)=10.643 E(NCS )=0.000 E(NOE )=55.284 | | 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 100 steps ----------------------- | E(kin)+E(total)=240.280 E(kin)=49.353 temperature=1.850 | | Etotal =199.192 grad(E)=0.368 E(BOND)=31.085 E(ANGL)=38.761 | | E(DIHE)=5.671 E(IMPR)=10.083 E(VDW )=57.778 E(ELEC)=175.048 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=4.168 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1192243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1192871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-26523.019 E(kin)=3378.241 temperature=126.630 | | Etotal =-29901.260 grad(E)=17.441 E(BOND)=1820.717 E(ANGL)=1079.903 | | E(DIHE)=3937.817 E(IMPR)=275.000 E(VDW )=2600.628 E(ELEC)=-39678.772 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=53.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26504.139 E(kin)=3338.045 temperature=125.123 | | Etotal =-29842.184 grad(E)=17.533 E(BOND)=1837.181 E(ANGL)=1097.012 | | E(DIHE)=3935.563 E(IMPR)=275.215 E(VDW )=2623.644 E(ELEC)=-39674.212 | | E(HARM)=0.000 E(CDIH)=9.471 E(NCS )=0.000 E(NOE )=53.942 | | 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)=6.827 E(kin)=21.083 temperature=0.790 | | Etotal =23.415 grad(E)=0.150 E(BOND)=17.049 E(ANGL)=15.007 | | E(DIHE)=3.570 E(IMPR)=6.899 E(VDW )=8.759 E(ELEC)=17.824 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=2.951 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-26348.164 E(kin)=3370.206 temperature=126.329 | | Etotal =-29718.370 grad(E)=17.714 E(BOND)=1856.184 E(ANGL)=1121.592 | | E(DIHE)=3934.468 E(IMPR)=274.726 E(VDW )=2575.156 E(ELEC)=-39545.585 | | E(HARM)=0.000 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=54.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=225.099 E(kin)=47.845 temperature=1.793 | | Etotal =185.201 grad(E)=0.338 E(BOND)=30.358 E(ANGL)=37.132 | | E(DIHE)=5.127 E(IMPR)=9.152 E(VDW )=58.537 E(ELEC)=169.724 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1193696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1194534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1195564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-26531.059 E(kin)=3308.249 temperature=124.006 | | Etotal =-29839.308 grad(E)=17.731 E(BOND)=1854.457 E(ANGL)=1110.186 | | E(DIHE)=3935.730 E(IMPR)=282.275 E(VDW )=2623.948 E(ELEC)=-39706.576 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=53.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26523.832 E(kin)=3334.854 temperature=125.004 | | Etotal =-29858.686 grad(E)=17.512 E(BOND)=1840.081 E(ANGL)=1112.489 | | E(DIHE)=3936.775 E(IMPR)=268.607 E(VDW )=2633.514 E(ELEC)=-39713.020 | | E(HARM)=0.000 E(CDIH)=10.061 E(NCS )=0.000 E(NOE )=52.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.692 E(kin)=24.394 temperature=0.914 | | Etotal =27.357 grad(E)=0.137 E(BOND)=18.943 E(ANGL)=15.026 | | E(DIHE)=5.036 E(IMPR)=7.970 E(VDW )=15.489 E(ELEC)=21.438 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=4.352 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-26392.081 E(kin)=3361.368 temperature=125.998 | | Etotal =-29753.449 grad(E)=17.663 E(BOND)=1852.158 E(ANGL)=1119.316 | | E(DIHE)=3935.045 E(IMPR)=273.196 E(VDW )=2589.745 E(ELEC)=-39587.444 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=54.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.403 E(kin)=45.825 temperature=1.718 | | Etotal =172.056 grad(E)=0.313 E(BOND)=28.802 E(ANGL)=33.258 | | E(DIHE)=5.201 E(IMPR)=9.259 E(VDW )=57.171 E(ELEC)=164.244 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=4.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.01317 0.00695 -0.02085 ang. mom. [amu A/ps] : 60680.16358 306522.98030-107038.65076 kin. ener. [Kcal/mol] : 0.35104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-27130.902 E(kin)=2669.493 temperature=100.063 | | Etotal =-29800.395 grad(E)=17.843 E(BOND)=1854.457 E(ANGL)=1149.099 | | E(DIHE)=3935.730 E(IMPR)=282.275 E(VDW )=2623.948 E(ELEC)=-39706.576 | | E(HARM)=0.000 E(CDIH)=7.583 E(NCS )=0.000 E(NOE )=53.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1196328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27905.119 E(kin)=2726.416 temperature=102.197 | | Etotal =-30631.536 grad(E)=15.974 E(BOND)=1705.671 E(ANGL)=966.923 | | E(DIHE)=3942.888 E(IMPR)=238.543 E(VDW )=2678.321 E(ELEC)=-40227.539 | | E(HARM)=0.000 E(CDIH)=8.512 E(NCS )=0.000 E(NOE )=55.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-27593.772 E(kin)=2763.133 temperature=103.573 | | Etotal =-30356.905 grad(E)=16.429 E(BOND)=1736.628 E(ANGL)=1019.201 | | E(DIHE)=3937.354 E(IMPR)=249.867 E(VDW )=2591.218 E(ELEC)=-39952.246 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=51.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=231.330 E(kin)=45.965 temperature=1.723 | | Etotal =201.414 grad(E)=0.433 E(BOND)=30.796 E(ANGL)=40.754 | | E(DIHE)=4.728 E(IMPR)=12.541 E(VDW )=34.741 E(ELEC)=151.731 | | E(HARM)=0.000 E(CDIH)=2.188 E(NCS )=0.000 E(NOE )=2.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1197509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1198384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-28026.991 E(kin)=2687.793 temperature=100.749 | | Etotal =-30714.784 grad(E)=15.638 E(BOND)=1738.156 E(ANGL)=950.340 | | E(DIHE)=3937.676 E(IMPR)=244.928 E(VDW )=2825.260 E(ELEC)=-40467.483 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=50.138 | | 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)=-27968.908 E(kin)=2681.135 temperature=100.500 | | Etotal =-30650.043 grad(E)=15.897 E(BOND)=1710.224 E(ANGL)=964.605 | | E(DIHE)=3941.335 E(IMPR)=241.278 E(VDW )=2762.698 E(ELEC)=-40329.799 | | E(HARM)=0.000 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=51.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.767 E(kin)=19.039 temperature=0.714 | | Etotal =35.376 grad(E)=0.154 E(BOND)=24.076 E(ANGL)=15.595 | | E(DIHE)=2.617 E(IMPR)=7.415 E(VDW )=43.441 E(ELEC)=73.051 | | E(HARM)=0.000 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=3.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-27781.340 E(kin)=2722.134 temperature=102.037 | | Etotal =-30503.474 grad(E)=16.163 E(BOND)=1723.426 E(ANGL)=991.903 | | E(DIHE)=3939.345 E(IMPR)=245.572 E(VDW )=2676.958 E(ELEC)=-40141.022 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=51.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.704 E(kin)=54.024 temperature=2.025 | | Etotal =205.893 grad(E)=0.420 E(BOND)=30.632 E(ANGL)=41.198 | | E(DIHE)=4.309 E(IMPR)=11.161 E(VDW )=94.331 E(ELEC)=223.195 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=3.047 | | 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 1199608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1200772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-28060.135 E(kin)=2663.203 temperature=99.828 | | Etotal =-30723.338 grad(E)=15.692 E(BOND)=1680.042 E(ANGL)=968.173 | | E(DIHE)=3926.724 E(IMPR)=230.337 E(VDW )=2813.096 E(ELEC)=-40405.050 | | E(HARM)=0.000 E(CDIH)=8.570 E(NCS )=0.000 E(NOE )=54.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28055.709 E(kin)=2671.438 temperature=100.136 | | Etotal =-30727.147 grad(E)=15.755 E(BOND)=1702.308 E(ANGL)=959.796 | | E(DIHE)=3931.006 E(IMPR)=239.631 E(VDW )=2847.247 E(ELEC)=-40468.878 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=53.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.732 E(kin)=16.927 temperature=0.635 | | Etotal =17.706 grad(E)=0.118 E(BOND)=26.457 E(ANGL)=15.290 | | E(DIHE)=4.123 E(IMPR)=7.309 E(VDW )=33.190 E(ELEC)=41.033 | | E(HARM)=0.000 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-27872.796 E(kin)=2705.236 temperature=101.403 | | Etotal =-30578.032 grad(E)=16.027 E(BOND)=1716.387 E(ANGL)=981.200 | | E(DIHE)=3936.565 E(IMPR)=243.592 E(VDW )=2733.721 E(ELEC)=-40250.307 | | E(HARM)=0.000 E(CDIH)=8.602 E(NCS )=0.000 E(NOE )=52.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.559 E(kin)=51.111 temperature=1.916 | | Etotal =198.705 grad(E)=0.399 E(BOND)=30.951 E(ANGL)=37.928 | | E(DIHE)=5.787 E(IMPR)=10.426 E(VDW )=112.887 E(ELEC)=240.122 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1201471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1202457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-27982.870 E(kin)=2663.506 temperature=99.839 | | Etotal =-30646.377 grad(E)=15.858 E(BOND)=1703.086 E(ANGL)=963.339 | | E(DIHE)=3928.088 E(IMPR)=250.519 E(VDW )=2829.125 E(ELEC)=-40378.706 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=50.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-28011.519 E(kin)=2658.579 temperature=99.654 | | Etotal =-30670.098 grad(E)=15.810 E(BOND)=1706.023 E(ANGL)=968.824 | | E(DIHE)=3931.926 E(IMPR)=242.992 E(VDW )=2822.326 E(ELEC)=-40403.359 | | E(HARM)=0.000 E(CDIH)=8.253 E(NCS )=0.000 E(NOE )=52.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.858 E(kin)=13.183 temperature=0.494 | | Etotal =21.975 grad(E)=0.079 E(BOND)=23.930 E(ANGL)=9.362 | | E(DIHE)=5.203 E(IMPR)=9.738 E(VDW )=15.709 E(ELEC)=32.303 | | E(HARM)=0.000 E(CDIH)=1.143 E(NCS )=0.000 E(NOE )=1.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-27907.477 E(kin)=2693.571 temperature=100.966 | | Etotal =-30601.048 grad(E)=15.973 E(BOND)=1713.796 E(ANGL)=978.106 | | E(DIHE)=3935.405 E(IMPR)=243.442 E(VDW )=2755.872 E(ELEC)=-40288.570 | | E(HARM)=0.000 E(CDIH)=8.515 E(NCS )=0.000 E(NOE )=52.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=217.949 E(kin)=49.101 temperature=1.840 | | Etotal =176.982 grad(E)=0.360 E(BOND)=29.695 E(ANGL)=33.608 | | E(DIHE)=5.993 E(IMPR)=10.261 E(VDW )=105.315 E(ELEC)=218.853 | | E(HARM)=0.000 E(CDIH)=1.586 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.01776 -0.01020 0.00377 ang. mom. [amu A/ps] : -2278.84761-347345.46360 119887.54605 kin. ener. [Kcal/mol] : 0.23182 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-28622.566 E(kin)=2023.811 temperature=75.861 | | Etotal =-30646.377 grad(E)=15.858 E(BOND)=1703.086 E(ANGL)=963.339 | | E(DIHE)=3928.088 E(IMPR)=250.519 E(VDW )=2829.125 E(ELEC)=-40378.706 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=50.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203565 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-29378.204 E(kin)=2039.232 temperature=76.439 | | Etotal =-31417.436 grad(E)=13.803 E(BOND)=1544.709 E(ANGL)=817.795 | | E(DIHE)=3929.735 E(IMPR)=203.964 E(VDW )=2895.797 E(ELEC)=-40864.853 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=48.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29096.824 E(kin)=2092.862 temperature=78.449 | | Etotal =-31189.686 grad(E)=14.225 E(BOND)=1590.227 E(ANGL)=857.179 | | E(DIHE)=3932.699 E(IMPR)=217.206 E(VDW )=2826.078 E(ELEC)=-40670.330 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=49.474 | | 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)=232.700 E(kin)=49.132 temperature=1.842 | | Etotal =194.928 grad(E)=0.449 E(BOND)=32.322 E(ANGL)=30.890 | | E(DIHE)=4.003 E(IMPR)=11.288 E(VDW )=40.376 E(ELEC)=161.854 | | E(HARM)=0.000 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=1.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1203858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1204672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-29500.680 E(kin)=2004.274 temperature=75.128 | | Etotal =-31504.953 grad(E)=13.426 E(BOND)=1553.537 E(ANGL)=805.428 | | E(DIHE)=3923.678 E(IMPR)=195.217 E(VDW )=2953.140 E(ELEC)=-40993.643 | | E(HARM)=0.000 E(CDIH)=8.303 E(NCS )=0.000 E(NOE )=49.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29457.801 E(kin)=2014.405 temperature=75.508 | | Etotal =-31472.206 grad(E)=13.632 E(BOND)=1555.158 E(ANGL)=816.197 | | E(DIHE)=3928.193 E(IMPR)=205.608 E(VDW )=2951.674 E(ELEC)=-40984.473 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=48.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.783 E(kin)=17.907 temperature=0.671 | | Etotal =34.599 grad(E)=0.167 E(BOND)=17.741 E(ANGL)=13.662 | | E(DIHE)=4.075 E(IMPR)=5.783 E(VDW )=27.504 E(ELEC)=55.594 | | E(HARM)=0.000 E(CDIH)=0.983 E(NCS )=0.000 E(NOE )=3.501 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-29277.312 E(kin)=2053.633 temperature=76.978 | | Etotal =-31330.946 grad(E)=13.929 E(BOND)=1572.692 E(ANGL)=836.688 | | E(DIHE)=3930.446 E(IMPR)=211.407 E(VDW )=2888.876 E(ELEC)=-40827.402 | | E(HARM)=0.000 E(CDIH)=7.408 E(NCS )=0.000 E(NOE )=48.938 | | 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 100 steps ----------------------- | E(kin)+E(total)=245.616 E(kin)=53.909 temperature=2.021 | | Etotal =198.876 grad(E)=0.450 E(BOND)=31.419 E(ANGL)=31.469 | | E(DIHE)=4.625 E(IMPR)=10.680 E(VDW )=71.673 E(ELEC)=198.281 | | E(HARM)=0.000 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=2.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1205360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-29514.316 E(kin)=2026.477 temperature=75.960 | | Etotal =-31540.793 grad(E)=13.393 E(BOND)=1532.628 E(ANGL)=805.947 | | E(DIHE)=3941.211 E(IMPR)=198.233 E(VDW )=2910.099 E(ELEC)=-40982.527 | | E(HARM)=0.000 E(CDIH)=7.843 E(NCS )=0.000 E(NOE )=45.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29501.743 E(kin)=2003.125 temperature=75.085 | | Etotal =-31504.868 grad(E)=13.562 E(BOND)=1547.959 E(ANGL)=813.208 | | E(DIHE)=3934.699 E(IMPR)=206.399 E(VDW )=2941.503 E(ELEC)=-41002.720 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=46.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.390 E(kin)=14.050 temperature=0.527 | | Etotal =15.393 grad(E)=0.124 E(BOND)=16.633 E(ANGL)=9.608 | | E(DIHE)=5.210 E(IMPR)=3.899 E(VDW )=13.958 E(ELEC)=18.560 | | E(HARM)=0.000 E(CDIH)=0.920 E(NCS )=0.000 E(NOE )=2.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-29352.123 E(kin)=2036.797 temperature=76.347 | | Etotal =-31388.920 grad(E)=13.806 E(BOND)=1564.448 E(ANGL)=828.861 | | E(DIHE)=3931.863 E(IMPR)=209.738 E(VDW )=2906.419 E(ELEC)=-40885.841 | | E(HARM)=0.000 E(CDIH)=7.434 E(NCS )=0.000 E(NOE )=48.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.762 E(kin)=50.697 temperature=1.900 | | Etotal =182.123 grad(E)=0.412 E(BOND)=29.770 E(ANGL)=28.521 | | E(DIHE)=5.228 E(IMPR)=9.310 E(VDW )=64.071 E(ELEC)=182.086 | | E(HARM)=0.000 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=2.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1206027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1206677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-29489.212 E(kin)=1988.815 temperature=74.549 | | Etotal =-31478.028 grad(E)=13.776 E(BOND)=1555.254 E(ANGL)=855.950 | | E(DIHE)=3933.387 E(IMPR)=213.356 E(VDW )=2906.348 E(ELEC)=-40996.740 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=48.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29497.344 E(kin)=1997.564 temperature=74.877 | | Etotal =-31494.908 grad(E)=13.568 E(BOND)=1546.063 E(ANGL)=820.609 | | E(DIHE)=3939.914 E(IMPR)=201.274 E(VDW )=2926.396 E(ELEC)=-40983.596 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=46.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.110 E(kin)=12.500 temperature=0.469 | | Etotal =16.288 grad(E)=0.103 E(BOND)=15.959 E(ANGL)=11.697 | | E(DIHE)=2.211 E(IMPR)=5.241 E(VDW )=8.637 E(ELEC)=16.645 | | E(HARM)=0.000 E(CDIH)=1.070 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 200 steps ----------------------------- | E(kin)+E(total)=-29388.428 E(kin)=2026.989 temperature=75.980 | | Etotal =-31415.417 grad(E)=13.747 E(BOND)=1559.852 E(ANGL)=826.798 | | E(DIHE)=3933.876 E(IMPR)=207.622 E(VDW )=2911.413 E(ELEC)=-40910.280 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=47.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.308 E(kin)=47.490 temperature=1.780 | | Etotal =164.466 grad(E)=0.375 E(BOND)=28.138 E(ANGL)=25.634 | | E(DIHE)=5.820 E(IMPR)=9.236 E(VDW )=56.323 E(ELEC)=163.486 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=2.810 | | E(COUP)=0.000 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] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : 0.01667 -0.01171 0.00869 ang. mom. [amu A/ps] : -2197.78709 54741.49591 288964.39744 kin. ener. [Kcal/mol] : 0.26238 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-30146.331 E(kin)=1331.697 temperature=49.917 | | Etotal =-31478.028 grad(E)=13.776 E(BOND)=1555.254 E(ANGL)=855.950 | | E(DIHE)=3933.387 E(IMPR)=213.356 E(VDW )=2906.348 E(ELEC)=-40996.740 | | E(HARM)=0.000 E(CDIH)=6.239 E(NCS )=0.000 E(NOE )=48.178 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1207596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-30844.678 E(kin)=1360.565 temperature=50.999 | | Etotal =-32205.243 grad(E)=11.296 E(BOND)=1394.832 E(ANGL)=686.060 | | E(DIHE)=3931.701 E(IMPR)=174.743 E(VDW )=2962.967 E(ELEC)=-41405.123 | | E(HARM)=0.000 E(CDIH)=7.013 E(NCS )=0.000 E(NOE )=42.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30588.584 E(kin)=1418.925 temperature=53.187 | | Etotal =-32007.509 grad(E)=11.824 E(BOND)=1426.527 E(ANGL)=715.697 | | E(DIHE)=3926.091 E(IMPR)=184.192 E(VDW )=2902.697 E(ELEC)=-41213.860 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=44.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.619 E(kin)=47.944 temperature=1.797 | | Etotal =178.423 grad(E)=0.516 E(BOND)=27.763 E(ANGL)=28.408 | | E(DIHE)=5.690 E(IMPR)=6.395 E(VDW )=22.211 E(ELEC)=132.161 | | E(HARM)=0.000 E(CDIH)=0.891 E(NCS )=0.000 E(NOE )=3.480 | | 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 1208396 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-30955.753 E(kin)=1360.383 temperature=50.993 | | Etotal =-32316.135 grad(E)=10.820 E(BOND)=1386.268 E(ANGL)=648.862 | | E(DIHE)=3926.180 E(IMPR)=172.428 E(VDW )=3076.893 E(ELEC)=-41577.036 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=43.415 | | 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)=-30900.761 E(kin)=1347.088 temperature=50.494 | | Etotal =-32247.850 grad(E)=11.201 E(BOND)=1397.606 E(ANGL)=675.490 | | E(DIHE)=3927.338 E(IMPR)=180.802 E(VDW )=3047.319 E(ELEC)=-41526.772 | | E(HARM)=0.000 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=43.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.107 E(kin)=16.503 temperature=0.619 | | Etotal =35.029 grad(E)=0.230 E(BOND)=15.254 E(ANGL)=15.877 | | E(DIHE)=3.217 E(IMPR)=4.272 E(VDW )=30.330 E(ELEC)=47.767 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-30744.673 E(kin)=1383.006 temperature=51.841 | | Etotal =-32127.679 grad(E)=11.513 E(BOND)=1412.067 E(ANGL)=695.594 | | E(DIHE)=3926.715 E(IMPR)=182.497 E(VDW )=2975.008 E(ELEC)=-41370.316 | | E(HARM)=0.000 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=44.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=219.232 E(kin)=50.751 temperature=1.902 | | Etotal =175.988 grad(E)=0.507 E(BOND)=26.662 E(ANGL)=30.556 | | E(DIHE)=4.664 E(IMPR)=5.697 E(VDW )=77.042 E(ELEC)=185.345 | | E(HARM)=0.000 E(CDIH)=0.801 E(NCS )=0.000 E(NOE )=2.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1209199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1210083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-30957.255 E(kin)=1356.203 temperature=50.836 | | Etotal =-32313.459 grad(E)=10.933 E(BOND)=1376.422 E(ANGL)=658.117 | | E(DIHE)=3918.616 E(IMPR)=173.597 E(VDW )=3062.288 E(ELEC)=-41556.404 | | E(HARM)=0.000 E(CDIH)=5.304 E(NCS )=0.000 E(NOE )=48.601 | | 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)=-30965.156 E(kin)=1334.196 temperature=50.011 | | Etotal =-32299.352 grad(E)=11.078 E(BOND)=1392.505 E(ANGL)=671.065 | | E(DIHE)=3920.408 E(IMPR)=175.541 E(VDW )=3072.412 E(ELEC)=-41584.364 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=46.982 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.019 E(kin)=14.494 temperature=0.543 | | Etotal =16.484 grad(E)=0.168 E(BOND)=10.809 E(ANGL)=10.385 | | E(DIHE)=1.827 E(IMPR)=4.588 E(VDW )=14.043 E(ELEC)=26.141 | | E(HARM)=0.000 E(CDIH)=0.664 E(NCS )=0.000 E(NOE )=1.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-30818.167 E(kin)=1366.736 temperature=51.231 | | Etotal =-32184.904 grad(E)=11.368 E(BOND)=1405.546 E(ANGL)=687.417 | | E(DIHE)=3924.613 E(IMPR)=180.178 E(VDW )=3007.476 E(ELEC)=-41441.665 | | E(HARM)=0.000 E(CDIH)=6.359 E(NCS )=0.000 E(NOE )=45.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.055 E(kin)=48.131 temperature=1.804 | | Etotal =165.190 grad(E)=0.472 E(BOND)=24.451 E(ANGL)=28.145 | | E(DIHE)=4.945 E(IMPR)=6.277 E(VDW )=78.301 E(ELEC)=182.513 | | E(HARM)=0.000 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=2.843 | | 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 1210746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1212269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-30930.792 E(kin)=1314.404 temperature=49.269 | | Etotal =-32245.196 grad(E)=11.408 E(BOND)=1406.811 E(ANGL)=691.654 | | E(DIHE)=3923.291 E(IMPR)=191.410 E(VDW )=3074.914 E(ELEC)=-41585.809 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=47.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-30950.516 E(kin)=1330.325 temperature=49.866 | | Etotal =-32280.841 grad(E)=11.109 E(BOND)=1393.120 E(ANGL)=681.743 | | E(DIHE)=3922.645 E(IMPR)=176.775 E(VDW )=3066.934 E(ELEC)=-41575.082 | | E(HARM)=0.000 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=46.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.496 E(kin)=10.683 temperature=0.400 | | Etotal =15.262 grad(E)=0.118 E(BOND)=9.574 E(ANGL)=7.827 | | E(DIHE)=4.786 E(IMPR)=5.875 E(VDW )=3.682 E(ELEC)=11.692 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=1.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-30851.254 E(kin)=1357.633 temperature=50.890 | | Etotal =-32208.888 grad(E)=11.303 E(BOND)=1402.439 E(ANGL)=685.999 | | E(DIHE)=3924.121 E(IMPR)=179.328 E(VDW )=3022.341 E(ELEC)=-41475.019 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=45.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.310 E(kin)=44.883 temperature=1.682 | | Etotal =149.163 grad(E)=0.428 E(BOND)=22.367 E(ANGL)=24.808 | | E(DIHE)=4.979 E(IMPR)=6.352 E(VDW )=72.557 E(ELEC)=168.389 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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 8950 SELRPN: 1413 atoms have been selected out of 8950 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 8950 SELRPN: 1413 atoms have been selected out of 8950 SELRPN: 1413 atoms have been selected out of 8950 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 SELRPN: 8950 atoms have been selected out of 8950 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 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 SELRPN: 15 atoms have been selected out of 8950 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 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 SELRPN: 6 atoms have been selected out of 8950 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 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 SELRPN: 12 atoms have been selected out of 8950 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 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 SELRPN: 8 atoms have been selected out of 8950 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 161 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 161 atoms have been selected out of 8950 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 172 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 165 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 53 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 SELRPN: 173 atoms have been selected out of 8950 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 8950 atoms have been selected out of 8950 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= 26850 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 velocity [A/ps] : -0.00109 0.00515 0.00135 ang. mom. [amu A/ps] : -6772.45345 133946.48623 10070.97999 kin. ener. [Kcal/mol] : 0.01581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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)=-31572.807 E(kin)=672.390 temperature=25.204 | | Etotal =-32245.196 grad(E)=11.408 E(BOND)=1406.811 E(ANGL)=691.654 | | E(DIHE)=3923.291 E(IMPR)=191.410 E(VDW )=3074.914 E(ELEC)=-41585.809 | | E(HARM)=0.000 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=47.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-32294.064 E(kin)=695.803 temperature=26.081 | | Etotal =-32989.867 grad(E)=7.853 E(BOND)=1242.424 E(ANGL)=535.450 | | E(DIHE)=3914.803 E(IMPR)=145.508 E(VDW )=3094.043 E(ELEC)=-41971.057 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=44.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32035.300 E(kin)=754.707 temperature=28.289 | | Etotal =-32790.007 grad(E)=8.604 E(BOND)=1264.271 E(ANGL)=572.996 | | E(DIHE)=3918.103 E(IMPR)=154.316 E(VDW )=3051.405 E(ELEC)=-41801.298 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=44.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.565 E(kin)=50.494 temperature=1.893 | | Etotal =177.872 grad(E)=0.718 E(BOND)=28.054 E(ANGL)=29.718 | | E(DIHE)=4.724 E(IMPR)=9.677 E(VDW )=20.828 E(ELEC)=113.336 | | E(HARM)=0.000 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=2.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1213443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-32379.331 E(kin)=677.038 temperature=25.378 | | Etotal =-33056.368 grad(E)=7.423 E(BOND)=1250.832 E(ANGL)=517.467 | | E(DIHE)=3915.319 E(IMPR)=141.154 E(VDW )=3210.505 E(ELEC)=-42141.042 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=44.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32347.232 E(kin)=676.593 temperature=25.361 | | Etotal =-33023.825 grad(E)=7.767 E(BOND)=1237.300 E(ANGL)=536.905 | | E(DIHE)=3911.917 E(IMPR)=143.939 E(VDW )=3164.254 E(ELEC)=-42068.231 | | E(HARM)=0.000 E(CDIH)=5.521 E(NCS )=0.000 E(NOE )=44.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.213 E(kin)=13.339 temperature=0.500 | | Etotal =23.419 grad(E)=0.261 E(BOND)=12.429 E(ANGL)=10.256 | | E(DIHE)=1.900 E(IMPR)=2.841 E(VDW )=39.093 E(ELEC)=59.131 | | E(HARM)=0.000 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=1.933 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-32191.266 E(kin)=715.650 temperature=26.825 | | Etotal =-32906.916 grad(E)=8.186 E(BOND)=1250.786 E(ANGL)=554.950 | | E(DIHE)=3915.010 E(IMPR)=149.128 E(VDW )=3107.830 E(ELEC)=-41934.765 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=44.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.182 E(kin)=53.752 temperature=2.015 | | Etotal =172.514 grad(E)=0.683 E(BOND)=25.546 E(ANGL)=28.633 | | E(DIHE)=4.746 E(IMPR)=8.819 E(VDW )=64.535 E(ELEC)=161.196 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=2.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1214375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32365.242 E(kin)=675.159 temperature=25.308 | | Etotal =-33040.400 grad(E)=7.620 E(BOND)=1222.961 E(ANGL)=532.469 | | E(DIHE)=3920.197 E(IMPR)=146.752 E(VDW )=3147.958 E(ELEC)=-42055.002 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=39.775 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-32378.635 E(kin)=665.433 temperature=24.943 | | Etotal =-33044.068 grad(E)=7.679 E(BOND)=1235.226 E(ANGL)=533.930 | | E(DIHE)=3917.073 E(IMPR)=147.947 E(VDW )=3187.842 E(ELEC)=-42113.177 | | E(HARM)=0.000 E(CDIH)=5.122 E(NCS )=0.000 E(NOE )=41.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.881 E(kin)=9.621 temperature=0.361 | | Etotal =11.911 grad(E)=0.165 E(BOND)=7.939 E(ANGL)=6.934 | | E(DIHE)=2.401 E(IMPR)=2.337 E(VDW )=21.718 E(ELEC)=27.129 | | E(HARM)=0.000 E(CDIH)=0.523 E(NCS )=0.000 E(NOE )=1.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-32253.722 E(kin)=698.911 temperature=26.198 | | Etotal =-32952.633 grad(E)=8.017 E(BOND)=1245.599 E(ANGL)=547.944 | | E(DIHE)=3915.698 E(IMPR)=148.734 E(VDW )=3134.500 E(ELEC)=-41994.235 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=43.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.333 E(kin)=50.174 temperature=1.881 | | Etotal =155.139 grad(E)=0.614 E(BOND)=22.581 E(ANGL)=25.706 | | E(DIHE)=4.229 E(IMPR)=7.347 E(VDW )=66.003 E(ELEC)=156.977 | | E(HARM)=0.000 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=2.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1215729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-32319.027 E(kin)=646.224 temperature=24.223 | | Etotal =-32965.251 grad(E)=8.072 E(BOND)=1251.255 E(ANGL)=553.870 | | E(DIHE)=3917.470 E(IMPR)=152.120 E(VDW )=3090.452 E(ELEC)=-41978.319 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=42.820 | | 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)=-32351.762 E(kin)=660.910 temperature=24.774 | | Etotal =-33012.672 grad(E)=7.758 E(BOND)=1234.619 E(ANGL)=542.098 | | E(DIHE)=3916.105 E(IMPR)=148.432 E(VDW )=3099.131 E(ELEC)=-41999.594 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=41.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.812 E(kin)=7.362 temperature=0.276 | | Etotal =18.898 grad(E)=0.105 E(BOND)=7.184 E(ANGL)=5.218 | | E(DIHE)=1.567 E(IMPR)=2.873 E(VDW )=22.926 E(ELEC)=34.512 | | E(HARM)=0.000 E(CDIH)=0.438 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-32278.232 E(kin)=689.411 temperature=25.842 | | Etotal =-32967.643 grad(E)=7.952 E(BOND)=1242.854 E(ANGL)=546.482 | | E(DIHE)=3915.799 E(IMPR)=148.658 E(VDW )=3125.658 E(ELEC)=-41995.575 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=43.117 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.745 E(kin)=46.609 temperature=1.747 | | Etotal =137.173 grad(E)=0.546 E(BOND)=20.443 E(ANGL)=22.557 | | E(DIHE)=3.750 E(IMPR)=6.524 E(VDW )=60.277 E(ELEC)=137.056 | | E(HARM)=0.000 E(CDIH)=0.654 E(NCS )=0.000 E(NOE )=2.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.53700 -3.98163 -13.07939 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= 26850 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-32965.251 grad(E)=8.072 E(BOND)=1251.255 E(ANGL)=553.870 | | E(DIHE)=3917.470 E(IMPR)=152.120 E(VDW )=3090.452 E(ELEC)=-41978.319 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=42.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-32973.242 grad(E)=7.912 E(BOND)=1247.437 E(ANGL)=550.478 | | E(DIHE)=3917.471 E(IMPR)=151.376 E(VDW )=3090.361 E(ELEC)=-41978.239 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=42.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-33037.923 grad(E)=6.530 E(BOND)=1215.778 E(ANGL)=523.251 | | E(DIHE)=3917.508 E(IMPR)=145.832 E(VDW )=3089.588 E(ELEC)=-41977.517 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=42.785 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-33167.706 grad(E)=4.693 E(BOND)=1133.657 E(ANGL)=474.221 | | E(DIHE)=3918.200 E(IMPR)=146.179 E(VDW )=3087.258 E(ELEC)=-41974.323 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=42.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-33195.295 grad(E)=7.336 E(BOND)=1097.068 E(ANGL)=465.169 | | E(DIHE)=3917.346 E(IMPR)=168.348 E(VDW )=3084.019 E(ELEC)=-41974.075 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=42.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-33210.554 grad(E)=4.251 E(BOND)=1106.671 E(ANGL)=467.326 | | E(DIHE)=3917.618 E(IMPR)=139.946 E(VDW )=3085.140 E(ELEC)=-41974.167 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=42.531 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-33258.664 grad(E)=2.483 E(BOND)=1086.377 E(ANGL)=455.137 | | E(DIHE)=3916.715 E(IMPR)=131.309 E(VDW )=3081.867 E(ELEC)=-41976.779 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=42.317 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-33266.255 grad(E)=3.049 E(BOND)=1083.607 E(ANGL)=451.481 | | E(DIHE)=3916.273 E(IMPR)=133.892 E(VDW )=3080.156 E(ELEC)=-41978.314 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=42.203 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-33280.629 grad(E)=4.084 E(BOND)=1081.435 E(ANGL)=446.480 | | E(DIHE)=3916.184 E(IMPR)=138.195 E(VDW )=3075.974 E(ELEC)=-41985.197 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=42.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-33285.377 grad(E)=2.531 E(BOND)=1080.861 E(ANGL)=447.260 | | E(DIHE)=3916.177 E(IMPR)=129.514 E(VDW )=3077.310 E(ELEC)=-41982.903 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=42.064 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-33304.142 grad(E)=1.947 E(BOND)=1076.747 E(ANGL)=443.279 | | E(DIHE)=3916.150 E(IMPR)=126.880 E(VDW )=3074.376 E(ELEC)=-41987.738 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=41.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-33308.255 grad(E)=2.821 E(BOND)=1076.060 E(ANGL)=441.693 | | E(DIHE)=3916.184 E(IMPR)=130.732 E(VDW )=3072.329 E(ELEC)=-41991.300 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=41.840 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-33333.892 grad(E)=2.466 E(BOND)=1075.178 E(ANGL)=436.921 | | E(DIHE)=3915.490 E(IMPR)=127.214 E(VDW )=3067.118 E(ELEC)=-42001.601 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=41.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-33334.269 grad(E)=2.777 E(BOND)=1075.851 E(ANGL)=436.730 | | E(DIHE)=3915.415 E(IMPR)=128.513 E(VDW )=3066.465 E(ELEC)=-42003.007 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=41.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-33352.685 grad(E)=3.081 E(BOND)=1078.409 E(ANGL)=433.378 | | E(DIHE)=3915.146 E(IMPR)=131.082 E(VDW )=3060.917 E(ELEC)=-42017.102 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=41.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-33354.131 grad(E)=2.353 E(BOND)=1076.858 E(ANGL)=433.420 | | E(DIHE)=3915.177 E(IMPR)=127.025 E(VDW )=3061.992 E(ELEC)=-42014.119 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=41.175 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-33375.129 grad(E)=1.744 E(BOND)=1076.082 E(ANGL)=429.883 | | E(DIHE)=3914.903 E(IMPR)=123.982 E(VDW )=3058.342 E(ELEC)=-42023.632 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=40.877 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-33381.173 grad(E)=2.547 E(BOND)=1079.519 E(ANGL)=429.127 | | E(DIHE)=3914.762 E(IMPR)=126.812 E(VDW )=3055.498 E(ELEC)=-42032.111 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=40.642 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-33408.101 grad(E)=2.961 E(BOND)=1080.482 E(ANGL)=426.552 | | E(DIHE)=3914.702 E(IMPR)=129.010 E(VDW )=3050.234 E(ELEC)=-42053.855 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=40.323 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-33408.101 grad(E)=2.949 E(BOND)=1080.453 E(ANGL)=426.542 | | E(DIHE)=3914.702 E(IMPR)=128.942 E(VDW )=3050.251 E(ELEC)=-42053.767 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=40.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-33421.939 grad(E)=3.878 E(BOND)=1084.916 E(ANGL)=429.154 | | E(DIHE)=3914.931 E(IMPR)=134.373 E(VDW )=3046.948 E(ELEC)=-42076.912 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=40.199 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-33426.220 grad(E)=2.427 E(BOND)=1081.785 E(ANGL)=427.344 | | E(DIHE)=3914.821 E(IMPR)=126.759 E(VDW )=3047.775 E(ELEC)=-42069.364 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=40.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-33442.632 grad(E)=1.606 E(BOND)=1081.540 E(ANGL)=426.372 | | E(DIHE)=3914.694 E(IMPR)=123.049 E(VDW )=3046.536 E(ELEC)=-42079.469 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=40.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-33444.749 grad(E)=2.084 E(BOND)=1083.344 E(ANGL)=426.683 | | E(DIHE)=3914.647 E(IMPR)=124.404 E(VDW )=3046.110 E(ELEC)=-42084.611 | | E(HARM)=0.000 E(CDIH)=4.475 E(NCS )=0.000 E(NOE )=40.197 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-33452.948 grad(E)=2.542 E(BOND)=1085.808 E(ANGL)=425.753 | | E(DIHE)=3914.234 E(IMPR)=125.030 E(VDW )=3045.416 E(ELEC)=-42093.953 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=40.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-33454.515 grad(E)=1.714 E(BOND)=1084.375 E(ANGL)=425.590 | | E(DIHE)=3914.339 E(IMPR)=122.206 E(VDW )=3045.537 E(ELEC)=-42091.288 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=40.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-33464.115 grad(E)=1.303 E(BOND)=1083.004 E(ANGL)=424.022 | | E(DIHE)=3913.873 E(IMPR)=120.483 E(VDW )=3045.112 E(ELEC)=-42095.303 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=40.168 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-33466.604 grad(E)=1.913 E(BOND)=1083.285 E(ANGL)=423.563 | | E(DIHE)=3913.514 E(IMPR)=122.062 E(VDW )=3044.910 E(ELEC)=-42098.629 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=40.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-33479.240 grad(E)=2.155 E(BOND)=1080.393 E(ANGL)=422.454 | | E(DIHE)=3912.834 E(IMPR)=123.049 E(VDW )=3044.523 E(ELEC)=-42107.125 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=40.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-33479.266 grad(E)=2.256 E(BOND)=1080.364 E(ANGL)=422.477 | | E(DIHE)=3912.804 E(IMPR)=123.462 E(VDW )=3044.523 E(ELEC)=-42107.528 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=40.188 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-33493.130 grad(E)=1.525 E(BOND)=1077.840 E(ANGL)=423.299 | | E(DIHE)=3912.374 E(IMPR)=121.468 E(VDW )=3044.452 E(ELEC)=-42117.175 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=40.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-33493.256 grad(E)=1.668 E(BOND)=1077.892 E(ANGL)=423.591 | | E(DIHE)=3912.335 E(IMPR)=122.002 E(VDW )=3044.495 E(ELEC)=-42118.185 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=40.266 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-33503.426 grad(E)=1.109 E(BOND)=1075.615 E(ANGL)=422.802 | | E(DIHE)=3912.106 E(IMPR)=120.630 E(VDW )=3044.832 E(ELEC)=-42124.018 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=40.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-33504.662 grad(E)=1.436 E(BOND)=1075.779 E(ANGL)=423.068 | | E(DIHE)=3912.018 E(IMPR)=121.601 E(VDW )=3045.118 E(ELEC)=-42126.874 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=40.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-33510.784 grad(E)=2.223 E(BOND)=1075.176 E(ANGL)=422.438 | | E(DIHE)=3911.687 E(IMPR)=123.180 E(VDW )=3045.844 E(ELEC)=-42133.692 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=40.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-33511.288 grad(E)=1.715 E(BOND)=1074.959 E(ANGL)=422.365 | | E(DIHE)=3911.750 E(IMPR)=121.624 E(VDW )=3045.651 E(ELEC)=-42132.222 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=40.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-33518.767 grad(E)=1.414 E(BOND)=1074.595 E(ANGL)=421.873 | | E(DIHE)=3911.648 E(IMPR)=120.439 E(VDW )=3046.420 E(ELEC)=-42138.293 | | E(HARM)=0.000 E(CDIH)=4.251 E(NCS )=0.000 E(NOE )=40.300 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-33518.892 grad(E)=1.602 E(BOND)=1074.722 E(ANGL)=421.924 | | E(DIHE)=3911.638 E(IMPR)=120.901 E(VDW )=3046.557 E(ELEC)=-42139.186 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=40.298 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-33528.167 grad(E)=1.229 E(BOND)=1074.836 E(ANGL)=421.163 | | E(DIHE)=3911.762 E(IMPR)=119.455 E(VDW )=3047.801 E(ELEC)=-42147.741 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=40.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-33529.891 grad(E)=1.742 E(BOND)=1076.082 E(ANGL)=421.473 | | E(DIHE)=3911.872 E(IMPR)=120.642 E(VDW )=3048.786 E(ELEC)=-42153.324 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=40.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-33535.828 grad(E)=2.311 E(BOND)=1080.295 E(ANGL)=422.018 | | E(DIHE)=3911.966 E(IMPR)=124.497 E(VDW )=3052.265 E(ELEC)=-42171.484 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=40.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-33537.424 grad(E)=1.485 E(BOND)=1078.363 E(ANGL)=421.491 | | E(DIHE)=3911.921 E(IMPR)=120.915 E(VDW )=3051.071 E(ELEC)=-42165.777 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=40.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-33545.308 grad(E)=1.058 E(BOND)=1079.336 E(ANGL)=420.765 | | E(DIHE)=3911.854 E(IMPR)=120.228 E(VDW )=3053.144 E(ELEC)=-42175.180 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=40.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-33547.190 grad(E)=1.486 E(BOND)=1081.550 E(ANGL)=421.034 | | E(DIHE)=3911.846 E(IMPR)=121.428 E(VDW )=3054.933 E(ELEC)=-42182.514 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=40.145 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-33550.751 grad(E)=2.673 E(BOND)=1084.189 E(ANGL)=419.513 | | E(DIHE)=3911.880 E(IMPR)=126.099 E(VDW )=3059.724 E(ELEC)=-42196.437 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=40.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-33553.163 grad(E)=1.530 E(BOND)=1082.543 E(ANGL)=419.677 | | E(DIHE)=3911.845 E(IMPR)=121.682 E(VDW )=3057.768 E(ELEC)=-42191.044 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=40.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-33560.150 grad(E)=1.095 E(BOND)=1082.770 E(ANGL)=418.210 | | E(DIHE)=3911.539 E(IMPR)=121.091 E(VDW )=3060.956 E(ELEC)=-42198.931 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=40.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-33560.357 grad(E)=1.281 E(BOND)=1083.168 E(ANGL)=418.114 | | E(DIHE)=3911.487 E(IMPR)=121.571 E(VDW )=3061.646 E(ELEC)=-42200.537 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=40.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-33566.229 grad(E)=1.141 E(BOND)=1083.041 E(ANGL)=417.563 | | E(DIHE)=3911.506 E(IMPR)=120.437 E(VDW )=3064.720 E(ELEC)=-42207.693 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=40.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-33566.391 grad(E)=1.341 E(BOND)=1083.248 E(ANGL)=417.595 | | E(DIHE)=3911.524 E(IMPR)=120.780 E(VDW )=3065.348 E(ELEC)=-42209.088 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=40.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-33569.733 grad(E)=2.027 E(BOND)=1083.718 E(ANGL)=417.874 | | E(DIHE)=3911.754 E(IMPR)=121.830 E(VDW )=3069.315 E(ELEC)=-42218.497 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=40.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-33570.563 grad(E)=1.340 E(BOND)=1083.269 E(ANGL)=417.589 | | E(DIHE)=3911.676 E(IMPR)=120.204 E(VDW )=3068.054 E(ELEC)=-42215.601 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=40.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-33576.088 grad(E)=0.914 E(BOND)=1082.948 E(ANGL)=417.458 | | E(DIHE)=3911.614 E(IMPR)=119.111 E(VDW )=3070.852 E(ELEC)=-42222.304 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=39.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-33576.748 grad(E)=1.192 E(BOND)=1083.317 E(ANGL)=417.739 | | E(DIHE)=3911.611 E(IMPR)=119.622 E(VDW )=3072.273 E(ELEC)=-42225.548 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=39.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-33582.821 grad(E)=1.021 E(BOND)=1081.487 E(ANGL)=416.697 | | E(DIHE)=3911.267 E(IMPR)=119.570 E(VDW )=3075.882 E(ELEC)=-42231.757 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=39.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-33583.191 grad(E)=1.289 E(BOND)=1081.367 E(ANGL)=416.670 | | E(DIHE)=3911.171 E(IMPR)=120.255 E(VDW )=3077.075 E(ELEC)=-42233.710 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=39.682 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-33585.269 grad(E)=1.998 E(BOND)=1080.219 E(ANGL)=416.351 | | E(DIHE)=3911.129 E(IMPR)=122.186 E(VDW )=3082.192 E(ELEC)=-42241.105 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=39.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-33587.032 grad(E)=1.072 E(BOND)=1080.245 E(ANGL)=416.188 | | E(DIHE)=3911.130 E(IMPR)=119.617 E(VDW )=3080.069 E(ELEC)=-42238.123 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=39.566 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-33590.664 grad(E)=0.776 E(BOND)=1079.356 E(ANGL)=415.684 | | E(DIHE)=3911.211 E(IMPR)=119.113 E(VDW )=3082.141 E(ELEC)=-42241.938 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=39.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-33591.233 grad(E)=1.057 E(BOND)=1079.294 E(ANGL)=415.682 | | E(DIHE)=3911.268 E(IMPR)=119.556 E(VDW )=3083.387 E(ELEC)=-42244.157 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=39.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-33593.891 grad(E)=1.443 E(BOND)=1080.212 E(ANGL)=415.879 | | E(DIHE)=3911.287 E(IMPR)=120.571 E(VDW )=3086.644 E(ELEC)=-42252.036 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=39.287 | | 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= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-33594.261 grad(E)=1.034 E(BOND)=1079.775 E(ANGL)=415.713 | | E(DIHE)=3911.277 E(IMPR)=119.595 E(VDW )=3085.780 E(ELEC)=-42249.996 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=39.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-33598.036 grad(E)=0.803 E(BOND)=1080.607 E(ANGL)=415.871 | | E(DIHE)=3911.290 E(IMPR)=119.098 E(VDW )=3088.049 E(ELEC)=-42256.374 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=39.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-33598.416 grad(E)=1.061 E(BOND)=1081.306 E(ANGL)=416.162 | | E(DIHE)=3911.304 E(IMPR)=119.523 E(VDW )=3089.069 E(ELEC)=-42259.139 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=39.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-33602.016 grad(E)=1.388 E(BOND)=1082.442 E(ANGL)=416.128 | | E(DIHE)=3911.343 E(IMPR)=119.562 E(VDW )=3092.360 E(ELEC)=-42267.110 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=39.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-33602.081 grad(E)=1.218 E(BOND)=1082.214 E(ANGL)=416.067 | | E(DIHE)=3911.335 E(IMPR)=119.246 E(VDW )=3091.959 E(ELEC)=-42266.172 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=39.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-33605.509 grad(E)=1.083 E(BOND)=1082.849 E(ANGL)=415.549 | | E(DIHE)=3911.299 E(IMPR)=118.906 E(VDW )=3094.782 E(ELEC)=-42272.193 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=39.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-33605.523 grad(E)=1.014 E(BOND)=1082.767 E(ANGL)=415.553 | | E(DIHE)=3911.300 E(IMPR)=118.782 E(VDW )=3094.604 E(ELEC)=-42271.827 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=39.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-33608.863 grad(E)=0.671 E(BOND)=1082.720 E(ANGL)=414.760 | | E(DIHE)=3911.266 E(IMPR)=118.128 E(VDW )=3096.446 E(ELEC)=-42275.534 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=39.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-33609.501 grad(E)=0.892 E(BOND)=1083.167 E(ANGL)=414.510 | | E(DIHE)=3911.256 E(IMPR)=118.441 E(VDW )=3097.728 E(ELEC)=-42278.004 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=39.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-33612.977 grad(E)=0.906 E(BOND)=1083.613 E(ANGL)=414.451 | | E(DIHE)=3911.536 E(IMPR)=118.477 E(VDW )=3100.189 E(ELEC)=-42284.526 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=39.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-33613.036 grad(E)=1.033 E(BOND)=1083.799 E(ANGL)=414.514 | | E(DIHE)=3911.581 E(IMPR)=118.724 E(VDW )=3100.570 E(ELEC)=-42285.495 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=39.115 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-33615.783 grad(E)=1.163 E(BOND)=1084.483 E(ANGL)=415.095 | | E(DIHE)=3911.535 E(IMPR)=118.746 E(VDW )=3103.578 E(ELEC)=-42292.372 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=39.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-33615.927 grad(E)=0.932 E(BOND)=1084.235 E(ANGL)=414.907 | | E(DIHE)=3911.540 E(IMPR)=118.328 E(VDW )=3103.012 E(ELEC)=-42291.121 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=39.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-33618.853 grad(E)=0.777 E(BOND)=1083.577 E(ANGL)=414.765 | | E(DIHE)=3911.295 E(IMPR)=118.346 E(VDW )=3105.124 E(ELEC)=-42295.140 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=39.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-33619.037 grad(E)=0.981 E(BOND)=1083.554 E(ANGL)=414.842 | | E(DIHE)=3911.223 E(IMPR)=118.759 E(VDW )=3105.824 E(ELEC)=-42296.426 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=39.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-33621.062 grad(E)=1.284 E(BOND)=1082.585 E(ANGL)=414.366 | | E(DIHE)=3911.177 E(IMPR)=119.770 E(VDW )=3108.934 E(ELEC)=-42301.188 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=39.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-33621.342 grad(E)=0.917 E(BOND)=1082.700 E(ANGL)=414.400 | | E(DIHE)=3911.185 E(IMPR)=118.959 E(VDW )=3108.112 E(ELEC)=-42299.959 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=39.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-33624.056 grad(E)=0.649 E(BOND)=1081.597 E(ANGL)=413.725 | | E(DIHE)=3911.369 E(IMPR)=118.424 E(VDW )=3110.234 E(ELEC)=-42302.672 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=39.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-33624.433 grad(E)=0.866 E(BOND)=1081.295 E(ANGL)=413.552 | | E(DIHE)=3911.479 E(IMPR)=118.680 E(VDW )=3111.409 E(ELEC)=-42304.123 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=39.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-33626.383 grad(E)=1.223 E(BOND)=1080.946 E(ANGL)=413.345 | | E(DIHE)=3911.501 E(IMPR)=119.408 E(VDW )=3114.709 E(ELEC)=-42309.451 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=39.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-33626.567 grad(E)=0.925 E(BOND)=1080.909 E(ANGL)=413.320 | | E(DIHE)=3911.492 E(IMPR)=118.827 E(VDW )=3113.945 E(ELEC)=-42308.243 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=39.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-33628.825 grad(E)=0.708 E(BOND)=1081.130 E(ANGL)=413.509 | | E(DIHE)=3911.356 E(IMPR)=118.813 E(VDW )=3116.753 E(ELEC)=-42313.497 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=39.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-33628.833 grad(E)=0.750 E(BOND)=1081.173 E(ANGL)=413.541 | | E(DIHE)=3911.349 E(IMPR)=118.889 E(VDW )=3116.930 E(ELEC)=-42313.823 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=39.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-33630.971 grad(E)=0.542 E(BOND)=1081.152 E(ANGL)=413.476 | | E(DIHE)=3911.390 E(IMPR)=118.257 E(VDW )=3119.046 E(ELEC)=-42317.467 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=39.115 | | 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= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-33631.467 grad(E)=0.765 E(BOND)=1081.470 E(ANGL)=413.637 | | E(DIHE)=3911.437 E(IMPR)=118.307 E(VDW )=3120.701 E(ELEC)=-42320.254 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=39.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-33633.659 grad(E)=1.053 E(BOND)=1081.795 E(ANGL)=412.842 | | E(DIHE)=3911.283 E(IMPR)=118.563 E(VDW )=3124.666 E(ELEC)=-42326.182 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=39.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-33633.722 grad(E)=0.896 E(BOND)=1081.665 E(ANGL)=412.903 | | E(DIHE)=3911.303 E(IMPR)=118.303 E(VDW )=3124.088 E(ELEC)=-42325.335 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=39.199 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-33635.925 grad(E)=0.831 E(BOND)=1082.352 E(ANGL)=412.261 | | E(DIHE)=3911.164 E(IMPR)=118.262 E(VDW )=3127.567 E(ELEC)=-42330.919 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=39.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-33635.927 grad(E)=0.812 E(BOND)=1082.326 E(ANGL)=412.268 | | E(DIHE)=3911.167 E(IMPR)=118.230 E(VDW )=3127.485 E(ELEC)=-42330.791 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=39.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-33638.133 grad(E)=0.720 E(BOND)=1083.193 E(ANGL)=412.082 | | E(DIHE)=3911.060 E(IMPR)=118.158 E(VDW )=3130.268 E(ELEC)=-42336.250 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=39.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-33638.243 grad(E)=0.893 E(BOND)=1083.553 E(ANGL)=412.103 | | E(DIHE)=3911.034 E(IMPR)=118.427 E(VDW )=3131.058 E(ELEC)=-42337.771 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=39.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-33639.903 grad(E)=0.977 E(BOND)=1085.361 E(ANGL)=412.460 | | E(DIHE)=3910.891 E(IMPR)=118.649 E(VDW )=3134.691 E(ELEC)=-42345.323 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=39.246 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-33640.048 grad(E)=0.735 E(BOND)=1084.871 E(ANGL)=412.323 | | E(DIHE)=3910.920 E(IMPR)=118.256 E(VDW )=3133.877 E(ELEC)=-42343.656 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=39.246 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-33641.794 grad(E)=0.548 E(BOND)=1085.365 E(ANGL)=412.287 | | E(DIHE)=3910.893 E(IMPR)=117.948 E(VDW )=3135.830 E(ELEC)=-42347.515 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=39.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-33642.180 grad(E)=0.782 E(BOND)=1085.997 E(ANGL)=412.408 | | E(DIHE)=3910.883 E(IMPR)=118.165 E(VDW )=3137.301 E(ELEC)=-42350.368 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=39.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-33643.581 grad(E)=1.079 E(BOND)=1086.265 E(ANGL)=412.010 | | E(DIHE)=3910.900 E(IMPR)=118.702 E(VDW )=3140.768 E(ELEC)=-42355.651 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=39.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-33643.768 grad(E)=0.778 E(BOND)=1086.103 E(ANGL)=412.047 | | E(DIHE)=3910.893 E(IMPR)=118.197 E(VDW )=3139.872 E(ELEC)=-42354.305 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=39.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-33645.774 grad(E)=0.568 E(BOND)=1085.426 E(ANGL)=411.599 | | E(DIHE)=3910.742 E(IMPR)=118.032 E(VDW )=3142.403 E(ELEC)=-42357.326 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=39.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-33645.937 grad(E)=0.725 E(BOND)=1085.323 E(ANGL)=411.537 | | E(DIHE)=3910.690 E(IMPR)=118.273 E(VDW )=3143.377 E(ELEC)=-42358.464 | | E(HARM)=0.000 E(CDIH)=4.096 E(NCS )=0.000 E(NOE )=39.230 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-33648.196 grad(E)=0.585 E(BOND)=1084.523 E(ANGL)=411.448 | | E(DIHE)=3910.568 E(IMPR)=117.710 E(VDW )=3146.499 E(ELEC)=-42362.239 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=39.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-33648.291 grad(E)=0.709 E(BOND)=1084.453 E(ANGL)=411.505 | | E(DIHE)=3910.543 E(IMPR)=117.804 E(VDW )=3147.300 E(ELEC)=-42363.186 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=39.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-33649.979 grad(E)=1.024 E(BOND)=1084.570 E(ANGL)=411.247 | | E(DIHE)=3910.444 E(IMPR)=118.151 E(VDW )=3151.211 E(ELEC)=-42369.004 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=39.246 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-33650.092 grad(E)=0.806 E(BOND)=1084.444 E(ANGL)=411.231 | | E(DIHE)=3910.461 E(IMPR)=117.819 E(VDW )=3150.415 E(ELEC)=-42367.840 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=39.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-33651.618 grad(E)=0.781 E(BOND)=1084.940 E(ANGL)=410.937 | | E(DIHE)=3910.371 E(IMPR)=117.943 E(VDW )=3153.573 E(ELEC)=-42372.824 | | E(HARM)=0.000 E(CDIH)=4.197 E(NCS )=0.000 E(NOE )=39.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-33651.655 grad(E)=0.669 E(BOND)=1084.824 E(ANGL)=410.946 | | E(DIHE)=3910.382 E(IMPR)=117.777 E(VDW )=3153.150 E(ELEC)=-42372.165 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=39.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-33653.029 grad(E)=0.575 E(BOND)=1084.754 E(ANGL)=410.676 | | E(DIHE)=3910.332 E(IMPR)=117.662 E(VDW )=3155.026 E(ELEC)=-42374.854 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=39.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-33653.142 grad(E)=0.751 E(BOND)=1084.821 E(ANGL)=410.634 | | E(DIHE)=3910.315 E(IMPR)=117.857 E(VDW )=3155.747 E(ELEC)=-42375.873 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=39.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-33654.649 grad(E)=0.637 E(BOND)=1084.902 E(ANGL)=410.692 | | E(DIHE)=3910.241 E(IMPR)=117.332 E(VDW )=3158.294 E(ELEC)=-42379.387 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-33654.649 grad(E)=0.646 E(BOND)=1084.907 E(ANGL)=410.696 | | E(DIHE)=3910.240 E(IMPR)=117.337 E(VDW )=3158.329 E(ELEC)=-42379.434 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-33656.240 grad(E)=0.518 E(BOND)=1084.961 E(ANGL)=410.676 | | E(DIHE)=3910.085 E(IMPR)=117.047 E(VDW )=3160.271 E(ELEC)=-42382.564 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=39.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-33656.599 grad(E)=0.768 E(BOND)=1085.254 E(ANGL)=410.815 | | E(DIHE)=3909.977 E(IMPR)=117.213 E(VDW )=3161.753 E(ELEC)=-42384.910 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=39.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-33657.738 grad(E)=1.036 E(BOND)=1086.531 E(ANGL)=410.898 | | E(DIHE)=3909.922 E(IMPR)=117.725 E(VDW )=3165.364 E(ELEC)=-42391.496 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=39.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-33657.976 grad(E)=0.697 E(BOND)=1086.060 E(ANGL)=410.813 | | E(DIHE)=3909.935 E(IMPR)=117.179 E(VDW )=3164.293 E(ELEC)=-42389.566 | | E(HARM)=0.000 E(CDIH)=4.116 E(NCS )=0.000 E(NOE )=39.194 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-33659.566 grad(E)=0.479 E(BOND)=1086.692 E(ANGL)=410.592 | | E(DIHE)=3909.995 E(IMPR)=117.224 E(VDW )=3166.423 E(ELEC)=-42393.748 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=39.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-33659.872 grad(E)=0.649 E(BOND)=1087.335 E(ANGL)=410.579 | | E(DIHE)=3910.043 E(IMPR)=117.617 E(VDW )=3167.873 E(ELEC)=-42396.548 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=39.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-33661.696 grad(E)=0.581 E(BOND)=1087.581 E(ANGL)=410.408 | | E(DIHE)=3909.924 E(IMPR)=117.663 E(VDW )=3170.978 E(ELEC)=-42401.417 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=39.140 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-33661.717 grad(E)=0.646 E(BOND)=1087.665 E(ANGL)=410.421 | | E(DIHE)=3909.913 E(IMPR)=117.769 E(VDW )=3171.358 E(ELEC)=-42402.003 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=39.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-33662.934 grad(E)=1.039 E(BOND)=1087.185 E(ANGL)=410.209 | | E(DIHE)=3909.735 E(IMPR)=118.285 E(VDW )=3174.779 E(ELEC)=-42406.343 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=39.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-33663.088 grad(E)=0.761 E(BOND)=1087.203 E(ANGL)=410.195 | | E(DIHE)=3909.777 E(IMPR)=117.884 E(VDW )=3173.911 E(ELEC)=-42405.257 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=39.107 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-33664.416 grad(E)=0.638 E(BOND)=1086.818 E(ANGL)=410.017 | | E(DIHE)=3909.736 E(IMPR)=117.702 E(VDW )=3176.460 E(ELEC)=-42408.394 | | E(HARM)=0.000 E(CDIH)=4.166 E(NCS )=0.000 E(NOE )=39.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-33664.417 grad(E)=0.619 E(BOND)=1086.821 E(ANGL)=410.017 | | E(DIHE)=3909.737 E(IMPR)=117.682 E(VDW )=3176.383 E(ELEC)=-42408.301 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=39.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-33665.705 grad(E)=0.486 E(BOND)=1086.669 E(ANGL)=409.919 | | E(DIHE)=3909.787 E(IMPR)=117.514 E(VDW )=3178.014 E(ELEC)=-42410.810 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=39.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-33666.062 grad(E)=0.732 E(BOND)=1086.738 E(ANGL)=409.964 | | E(DIHE)=3909.836 E(IMPR)=117.762 E(VDW )=3179.456 E(ELEC)=-42412.991 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=39.046 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-33667.432 grad(E)=0.742 E(BOND)=1087.056 E(ANGL)=410.293 | | E(DIHE)=3910.023 E(IMPR)=117.705 E(VDW )=3182.574 E(ELEC)=-42418.178 | | E(HARM)=0.000 E(CDIH)=4.085 E(NCS )=0.000 E(NOE )=39.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-33667.471 grad(E)=0.627 E(BOND)=1086.964 E(ANGL)=410.215 | | E(DIHE)=3909.994 E(IMPR)=117.565 E(VDW )=3182.123 E(ELEC)=-42417.437 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=39.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-33668.868 grad(E)=0.488 E(BOND)=1086.637 E(ANGL)=410.128 | | E(DIHE)=3910.035 E(IMPR)=117.347 E(VDW )=3184.025 E(ELEC)=-42420.133 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=38.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-33669.068 grad(E)=0.672 E(BOND)=1086.617 E(ANGL)=410.181 | | E(DIHE)=3910.062 E(IMPR)=117.503 E(VDW )=3185.079 E(ELEC)=-42421.602 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=38.985 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-33669.993 grad(E)=0.925 E(BOND)=1086.082 E(ANGL)=410.162 | | E(DIHE)=3910.058 E(IMPR)=117.454 E(VDW )=3188.073 E(ELEC)=-42424.949 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=38.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-33670.192 grad(E)=0.620 E(BOND)=1086.158 E(ANGL)=410.112 | | E(DIHE)=3910.057 E(IMPR)=117.149 E(VDW )=3187.179 E(ELEC)=-42423.962 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=38.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-33671.448 grad(E)=0.432 E(BOND)=1085.617 E(ANGL)=409.963 | | E(DIHE)=3910.159 E(IMPR)=116.818 E(VDW )=3189.017 E(ELEC)=-42426.138 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=38.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-33671.585 grad(E)=0.561 E(BOND)=1085.492 E(ANGL)=409.968 | | E(DIHE)=3910.210 E(IMPR)=116.885 E(VDW )=3189.867 E(ELEC)=-42427.127 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=38.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-33672.827 grad(E)=0.596 E(BOND)=1085.538 E(ANGL)=410.206 | | E(DIHE)=3910.334 E(IMPR)=116.781 E(VDW )=3192.121 E(ELEC)=-42430.894 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=39.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-33672.837 grad(E)=0.652 E(BOND)=1085.570 E(ANGL)=410.247 | | E(DIHE)=3910.347 E(IMPR)=116.832 E(VDW )=3192.341 E(ELEC)=-42431.258 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=39.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-33673.699 grad(E)=0.828 E(BOND)=1086.259 E(ANGL)=410.833 | | E(DIHE)=3910.288 E(IMPR)=117.089 E(VDW )=3194.787 E(ELEC)=-42436.037 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=39.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-33673.791 grad(E)=0.613 E(BOND)=1086.049 E(ANGL)=410.661 | | E(DIHE)=3910.301 E(IMPR)=116.821 E(VDW )=3194.203 E(ELEC)=-42434.906 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=39.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-33674.967 grad(E)=0.421 E(BOND)=1086.560 E(ANGL)=410.878 | | E(DIHE)=3910.197 E(IMPR)=116.696 E(VDW )=3195.810 E(ELEC)=-42438.223 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=39.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-33675.181 grad(E)=0.569 E(BOND)=1087.048 E(ANGL)=411.117 | | E(DIHE)=3910.135 E(IMPR)=116.875 E(VDW )=3196.857 E(ELEC)=-42440.356 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=39.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-33676.336 grad(E)=0.665 E(BOND)=1087.480 E(ANGL)=410.812 | | E(DIHE)=3910.129 E(IMPR)=117.026 E(VDW )=3199.008 E(ELEC)=-42443.968 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=39.110 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-33676.337 grad(E)=0.641 E(BOND)=1087.456 E(ANGL)=410.817 | | E(DIHE)=3910.129 E(IMPR)=116.995 E(VDW )=3198.932 E(ELEC)=-42443.843 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=39.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-33677.518 grad(E)=0.547 E(BOND)=1087.677 E(ANGL)=410.327 | | E(DIHE)=3909.991 E(IMPR)=116.812 E(VDW )=3201.079 E(ELEC)=-42446.636 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=39.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-33677.518 grad(E)=0.558 E(BOND)=1087.687 E(ANGL)=410.321 | | E(DIHE)=3909.988 E(IMPR)=116.822 E(VDW )=3201.125 E(ELEC)=-42446.695 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=39.175 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-33678.647 grad(E)=0.477 E(BOND)=1087.778 E(ANGL)=410.129 | | E(DIHE)=3909.841 E(IMPR)=116.619 E(VDW )=3202.895 E(ELEC)=-42449.227 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=39.241 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-33678.730 grad(E)=0.616 E(BOND)=1087.892 E(ANGL)=410.110 | | E(DIHE)=3909.791 E(IMPR)=116.716 E(VDW )=3203.530 E(ELEC)=-42450.122 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=39.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-33679.645 grad(E)=0.685 E(BOND)=1088.430 E(ANGL)=410.426 | | E(DIHE)=3909.680 E(IMPR)=116.510 E(VDW )=3205.918 E(ELEC)=-42454.122 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=39.357 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-33679.704 grad(E)=0.537 E(BOND)=1088.276 E(ANGL)=410.334 | | E(DIHE)=3909.700 E(IMPR)=116.400 E(VDW )=3205.445 E(ELEC)=-42453.338 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=39.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-33680.738 grad(E)=0.383 E(BOND)=1088.298 E(ANGL)=410.460 | | E(DIHE)=3909.710 E(IMPR)=116.025 E(VDW )=3206.834 E(ELEC)=-42455.603 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=39.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-33680.933 grad(E)=0.528 E(BOND)=1088.457 E(ANGL)=410.631 | | E(DIHE)=3909.721 E(IMPR)=116.006 E(VDW )=3207.763 E(ELEC)=-42457.096 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=39.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-33681.887 grad(E)=0.745 E(BOND)=1087.920 E(ANGL)=410.573 | | E(DIHE)=3909.566 E(IMPR)=116.357 E(VDW )=3210.032 E(ELEC)=-42459.959 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=39.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-33681.925 grad(E)=0.616 E(BOND)=1087.966 E(ANGL)=410.554 | | E(DIHE)=3909.590 E(IMPR)=116.182 E(VDW )=3209.655 E(ELEC)=-42459.490 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=39.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-33682.708 grad(E)=0.654 E(BOND)=1087.373 E(ANGL)=410.454 | | E(DIHE)=3909.480 E(IMPR)=116.396 E(VDW )=3211.538 E(ELEC)=-42461.623 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=39.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-33682.745 grad(E)=0.529 E(BOND)=1087.446 E(ANGL)=410.450 | | E(DIHE)=3909.498 E(IMPR)=116.244 E(VDW )=3211.206 E(ELEC)=-42461.252 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=39.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-33683.631 grad(E)=0.357 E(BOND)=1087.034 E(ANGL)=410.385 | | E(DIHE)=3909.496 E(IMPR)=115.961 E(VDW )=3212.352 E(ELEC)=-42462.606 | | E(HARM)=0.000 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=39.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-33683.879 grad(E)=0.486 E(BOND)=1086.828 E(ANGL)=410.426 | | E(DIHE)=3909.501 E(IMPR)=115.959 E(VDW )=3213.370 E(ELEC)=-42463.789 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=39.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-33684.833 grad(E)=0.557 E(BOND)=1087.028 E(ANGL)=410.550 | | E(DIHE)=3909.479 E(IMPR)=116.004 E(VDW )=3215.101 E(ELEC)=-42466.930 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=39.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-33684.833 grad(E)=0.556 E(BOND)=1087.027 E(ANGL)=410.549 | | E(DIHE)=3909.479 E(IMPR)=116.003 E(VDW )=3215.097 E(ELEC)=-42466.923 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=39.847 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-33685.585 grad(E)=0.600 E(BOND)=1087.598 E(ANGL)=410.601 | | E(DIHE)=3909.456 E(IMPR)=116.085 E(VDW )=3216.762 E(ELEC)=-42470.058 | | E(HARM)=0.000 E(CDIH)=4.076 E(NCS )=0.000 E(NOE )=39.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-33685.620 grad(E)=0.485 E(BOND)=1087.466 E(ANGL)=410.572 | | E(DIHE)=3909.459 E(IMPR)=115.963 E(VDW )=3216.469 E(ELEC)=-42469.512 | | E(HARM)=0.000 E(CDIH)=4.077 E(NCS )=0.000 E(NOE )=39.886 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1217614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-33686.463 grad(E)=0.377 E(BOND)=1087.665 E(ANGL)=410.499 | | E(DIHE)=3909.432 E(IMPR)=115.821 E(VDW )=3217.413 E(ELEC)=-42471.221 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=39.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-33686.631 grad(E)=0.541 E(BOND)=1087.927 E(ANGL)=410.527 | | E(DIHE)=3909.416 E(IMPR)=115.913 E(VDW )=3218.074 E(ELEC)=-42472.396 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=39.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-33687.225 grad(E)=0.746 E(BOND)=1088.482 E(ANGL)=410.438 | | E(DIHE)=3909.306 E(IMPR)=116.177 E(VDW )=3219.717 E(ELEC)=-42475.259 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=39.877 | | 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= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-33687.347 grad(E)=0.504 E(BOND)=1088.272 E(ANGL)=410.432 | | E(DIHE)=3909.337 E(IMPR)=115.892 E(VDW )=3219.232 E(ELEC)=-42474.424 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=39.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-33688.223 grad(E)=0.353 E(BOND)=1088.542 E(ANGL)=410.312 | | E(DIHE)=3909.252 E(IMPR)=115.767 E(VDW )=3220.224 E(ELEC)=-42476.257 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=39.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-33688.401 grad(E)=0.486 E(BOND)=1088.873 E(ANGL)=410.316 | | E(DIHE)=3909.197 E(IMPR)=115.858 E(VDW )=3220.927 E(ELEC)=-42477.534 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=39.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-33688.882 grad(E)=0.876 E(BOND)=1089.662 E(ANGL)=410.426 | | E(DIHE)=3909.040 E(IMPR)=116.367 E(VDW )=3222.415 E(ELEC)=-42480.679 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=39.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-33689.050 grad(E)=0.558 E(BOND)=1089.343 E(ANGL)=410.355 | | E(DIHE)=3909.091 E(IMPR)=115.961 E(VDW )=3221.909 E(ELEC)=-42479.621 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=39.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-33689.874 grad(E)=0.374 E(BOND)=1089.653 E(ANGL)=410.387 | | E(DIHE)=3909.030 E(IMPR)=115.986 E(VDW )=3222.794 E(ELEC)=-42481.552 | | E(HARM)=0.000 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=39.718 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-33689.938 grad(E)=0.468 E(BOND)=1089.828 E(ANGL)=410.438 | | E(DIHE)=3909.010 E(IMPR)=116.122 E(VDW )=3223.124 E(ELEC)=-42482.259 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=39.699 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-33690.790 grad(E)=0.332 E(BOND)=1089.455 E(ANGL)=410.355 | | E(DIHE)=3909.057 E(IMPR)=115.940 E(VDW )=3223.828 E(ELEC)=-42483.218 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=39.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-33690.921 grad(E)=0.448 E(BOND)=1089.345 E(ANGL)=410.372 | | E(DIHE)=3909.091 E(IMPR)=116.004 E(VDW )=3224.240 E(ELEC)=-42483.764 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=39.637 | | 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= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-33691.724 grad(E)=0.577 E(BOND)=1088.470 E(ANGL)=409.972 | | E(DIHE)=3908.988 E(IMPR)=116.065 E(VDW )=3225.167 E(ELEC)=-42484.215 | | E(HARM)=0.000 E(CDIH)=4.236 E(NCS )=0.000 E(NOE )=39.592 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-33691.734 grad(E)=0.518 E(BOND)=1088.533 E(ANGL)=409.997 | | E(DIHE)=3908.998 E(IMPR)=116.012 E(VDW )=3225.075 E(ELEC)=-42484.172 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=39.596 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-33692.344 grad(E)=0.590 E(BOND)=1088.142 E(ANGL)=409.744 | | E(DIHE)=3908.999 E(IMPR)=116.141 E(VDW )=3225.861 E(ELEC)=-42485.002 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=39.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-33692.385 grad(E)=0.461 E(BOND)=1088.188 E(ANGL)=409.775 | | E(DIHE)=3908.998 E(IMPR)=116.010 E(VDW )=3225.702 E(ELEC)=-42484.838 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=39.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-33693.088 grad(E)=0.350 E(BOND)=1088.237 E(ANGL)=409.800 | | E(DIHE)=3909.007 E(IMPR)=115.904 E(VDW )=3226.159 E(ELEC)=-42485.888 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=39.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-33693.205 grad(E)=0.487 E(BOND)=1088.353 E(ANGL)=409.872 | | E(DIHE)=3909.016 E(IMPR)=115.990 E(VDW )=3226.442 E(ELEC)=-42486.521 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=39.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-33693.755 grad(E)=0.664 E(BOND)=1088.479 E(ANGL)=409.915 | | E(DIHE)=3909.044 E(IMPR)=116.072 E(VDW )=3227.161 E(ELEC)=-42488.050 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=39.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-33693.823 grad(E)=0.484 E(BOND)=1088.413 E(ANGL)=409.881 | | E(DIHE)=3909.036 E(IMPR)=115.912 E(VDW )=3226.980 E(ELEC)=-42487.672 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=39.485 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-33694.552 grad(E)=0.385 E(BOND)=1088.216 E(ANGL)=409.700 | | E(DIHE)=3909.030 E(IMPR)=115.900 E(VDW )=3227.486 E(ELEC)=-42488.587 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=39.483 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-33694.582 grad(E)=0.465 E(BOND)=1088.206 E(ANGL)=409.681 | | E(DIHE)=3909.029 E(IMPR)=115.976 E(VDW )=3227.615 E(ELEC)=-42488.814 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=39.483 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-33695.122 grad(E)=0.566 E(BOND)=1088.024 E(ANGL)=409.386 | | E(DIHE)=3908.966 E(IMPR)=116.167 E(VDW )=3228.182 E(ELEC)=-42489.613 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=39.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-33695.152 grad(E)=0.452 E(BOND)=1088.034 E(ANGL)=409.426 | | E(DIHE)=3908.977 E(IMPR)=116.044 E(VDW )=3228.075 E(ELEC)=-42489.465 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=39.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-33695.849 grad(E)=0.314 E(BOND)=1088.104 E(ANGL)=409.179 | | E(DIHE)=3908.958 E(IMPR)=115.819 E(VDW )=3228.490 E(ELEC)=-42490.110 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=39.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-33695.912 grad(E)=0.401 E(BOND)=1088.199 E(ANGL)=409.117 | | E(DIHE)=3908.952 E(IMPR)=115.832 E(VDW )=3228.662 E(ELEC)=-42490.368 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=39.545 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-33696.648 grad(E)=0.342 E(BOND)=1088.915 E(ANGL)=409.047 | | E(DIHE)=3908.957 E(IMPR)=115.756 E(VDW )=3229.055 E(ELEC)=-42492.079 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=39.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-33696.692 grad(E)=0.430 E(BOND)=1089.190 E(ANGL)=409.058 | | E(DIHE)=3908.960 E(IMPR)=115.822 E(VDW )=3229.180 E(ELEC)=-42492.606 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=39.590 | | 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= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-33697.202 grad(E)=0.650 E(BOND)=1090.066 E(ANGL)=409.059 | | E(DIHE)=3908.964 E(IMPR)=116.026 E(VDW )=3229.659 E(ELEC)=-42494.817 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=39.652 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-33697.271 grad(E)=0.471 E(BOND)=1089.800 E(ANGL)=409.034 | | E(DIHE)=3908.962 E(IMPR)=115.847 E(VDW )=3229.533 E(ELEC)=-42494.251 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=39.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-33697.871 grad(E)=0.405 E(BOND)=1090.030 E(ANGL)=409.044 | | E(DIHE)=3909.023 E(IMPR)=115.714 E(VDW )=3229.792 E(ELEC)=-42495.369 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=39.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-33697.872 grad(E)=0.419 E(BOND)=1090.043 E(ANGL)=409.047 | | E(DIHE)=3909.025 E(IMPR)=115.722 E(VDW )=3229.801 E(ELEC)=-42495.409 | | E(HARM)=0.000 E(CDIH)=4.208 E(NCS )=0.000 E(NOE )=39.691 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-33698.481 grad(E)=0.350 E(BOND)=1089.770 E(ANGL)=408.912 | | E(DIHE)=3909.003 E(IMPR)=115.702 E(VDW )=3229.935 E(ELEC)=-42495.702 | | E(HARM)=0.000 E(CDIH)=4.163 E(NCS )=0.000 E(NOE )=39.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-33698.533 grad(E)=0.458 E(BOND)=1089.710 E(ANGL)=408.890 | | E(DIHE)=3908.997 E(IMPR)=115.794 E(VDW )=3229.990 E(ELEC)=-42495.814 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=39.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-33699.032 grad(E)=0.548 E(BOND)=1089.421 E(ANGL)=408.731 | | E(DIHE)=3908.900 E(IMPR)=115.988 E(VDW )=3230.124 E(ELEC)=-42496.112 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=39.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-33699.064 grad(E)=0.431 E(BOND)=1089.454 E(ANGL)=408.748 | | E(DIHE)=3908.918 E(IMPR)=115.862 E(VDW )=3230.096 E(ELEC)=-42496.054 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=39.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-33699.672 grad(E)=0.344 E(BOND)=1089.354 E(ANGL)=408.704 | | E(DIHE)=3908.937 E(IMPR)=115.749 E(VDW )=3230.188 E(ELEC)=-42496.577 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=39.833 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-33699.729 grad(E)=0.453 E(BOND)=1089.366 E(ANGL)=408.716 | | E(DIHE)=3908.946 E(IMPR)=115.803 E(VDW )=3230.229 E(ELEC)=-42496.790 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=39.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-33700.178 grad(E)=0.563 E(BOND)=1089.427 E(ANGL)=408.818 | | E(DIHE)=3909.045 E(IMPR)=115.848 E(VDW )=3230.325 E(ELEC)=-42497.726 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=39.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-33700.231 grad(E)=0.411 E(BOND)=1089.383 E(ANGL)=408.776 | | E(DIHE)=3909.020 E(IMPR)=115.726 E(VDW )=3230.299 E(ELEC)=-42497.498 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=39.873 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-33700.809 grad(E)=0.272 E(BOND)=1089.228 E(ANGL)=408.825 | | E(DIHE)=3908.945 E(IMPR)=115.651 E(VDW )=3230.302 E(ELEC)=-42497.819 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=39.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-33700.918 grad(E)=0.361 E(BOND)=1089.213 E(ANGL)=408.910 | | E(DIHE)=3908.898 E(IMPR)=115.717 E(VDW )=3230.310 E(ELEC)=-42498.029 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=39.894 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.451 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.301 E(NOE)= 4.531 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.451 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.301 E(NOE)= 4.531 ========== spectrum 1 restraint 1526 ========== set-i-atoms 58 ARG HN set-j-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 R= 5.642 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.202 E(NOE)= 2.030 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 2 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 2 of 1989 NOEs X-PLOR> evaluate ($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= 3.504 NOE= 0.00 (- 0.00/+ 3.38) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 100 ========== set-i-atoms 64 VAL HA set-j-atoms 117 MET HG2 R= 5.067 NOE= 0.00 (- 0.00/+ 4.90) Delta= -0.167 E(NOE)= 1.401 ========== spectrum 1 restraint 235 ========== set-i-atoms 75 VAL HN set-j-atoms 102 ILE HD11 102 ILE HD12 102 ILE HD13 R= 5.274 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 301 ========== set-i-atoms 17 LEU HD21 17 LEU HD22 17 LEU HD23 set-j-atoms 78 GLY HN R= 4.833 NOE= 0.00 (- 0.00/+ 4.70) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 344 ========== set-i-atoms 103 VAL HB set-j-atoms 110 LYS HA R= 4.745 NOE= 0.00 (- 0.00/+ 4.60) Delta= -0.145 E(NOE)= 1.050 ========== spectrum 1 restraint 368 ========== set-i-atoms 74 LYS HD2 set-j-atoms 75 VAL HN R= 5.300 NOE= 0.00 (- 0.00/+ 5.15) Delta= -0.150 E(NOE)= 1.124 ========== spectrum 1 restraint 546 ========== set-i-atoms 77 MET HN set-j-atoms 77 MET HE1 77 MET HE2 77 MET HE3 R= 4.451 NOE= 0.00 (- 0.00/+ 4.15) Delta= -0.301 E(NOE)= 4.531 ========== spectrum 1 restraint 550 ========== set-i-atoms 96 GLU HN set-j-atoms 117 MET HE1 117 MET HE2 117 MET HE3 R= 5.421 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.131 E(NOE)= 0.858 ========== spectrum 1 restraint 626 ========== set-i-atoms 17 LEU HN set-j-atoms 17 LEU HG R= 3.941 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.151 E(NOE)= 1.137 ========== spectrum 1 restraint 635 ========== set-i-atoms 111 MET HG1 set-j-atoms 112 ALA HN R= 4.526 NOE= 0.00 (- 0.00/+ 4.37) Delta= -0.156 E(NOE)= 1.222 ========== spectrum 1 restraint 671 ========== set-i-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 set-j-atoms 84 LEU HN R= 4.796 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 1094 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD22 R= 5.059 NOE= 0.00 (- 0.00/+ 4.92) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 1146 ========== set-i-atoms 18 HIS HD2 set-j-atoms 79 VAL HG21 79 VAL HG22 79 VAL HG23 R= 4.817 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 1336 ========== set-i-atoms 31 VAL HG11 31 VAL HG12 31 VAL HG13 31 VAL HG21 31 VAL HG22 31 VAL HG23 set-j-atoms 32 ILE HB R= 4.762 NOE= 0.00 (- 0.00/+ 4.66) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 1355 ========== set-i-atoms 35 MET HN set-j-atoms 35 MET HG1 35 MET HG2 R= 3.954 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.114 E(NOE)= 0.652 ========== 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= 4.172 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.182 E(NOE)= 1.649 ========== spectrum 1 restraint 1408 ========== set-i-atoms 43 VAL HG11 43 VAL HG12 43 VAL HG13 43 VAL HG21 43 VAL HG22 43 VAL HG23 set-j-atoms 45 ALA HN R= 4.003 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 1428 ========== set-i-atoms 46 THR HN set-j-atoms 75 VAL HG11 75 VAL HG12 75 VAL HG13 75 VAL HG21 75 VAL HG22 75 VAL HG23 R= 4.889 NOE= 0.00 (- 0.00/+ 4.78) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 1521 ========== set-i-atoms 54 ARG HD1 54 ARG HD2 set-j-atoms 129 GLU HN R= 4.592 NOE= 0.00 (- 0.00/+ 4.47) Delta= -0.122 E(NOE)= 0.744 ========== spectrum 1 restraint 1526 ========== set-i-atoms 58 ARG HN set-j-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 59 LEU HD21 59 LEU HD22 59 LEU HD23 R= 5.642 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.202 E(NOE)= 2.030 ========== spectrum 1 restraint 1639 ========== set-i-atoms 83 GLU HA set-j-atoms 86 ASN HD21 86 ASN HD22 R= 4.333 NOE= 0.00 (- 0.00/+ 4.21) Delta= -0.123 E(NOE)= 0.761 ========== spectrum 1 restraint 1925 ========== set-i-atoms 142 LYS HB1 142 LYS HB2 set-j-atoms 143 PHE HD1 143 PHE HD2 R= 4.510 NOE= 0.00 (- 0.00/+ 4.40) Delta= -0.110 E(NOE)= 0.600 ========== spectrum 1 restraint 1969 ========== set-i-atoms 154 LYS HA set-j-atoms 154 LYS HD1 154 LYS HD2 R= 3.869 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.139 E(NOE)= 0.961 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 23 of 1989 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 23 of 1989 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 23.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.200288E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.602 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.601612 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 17 C | 18 N ) 1.269 1.329 -0.060 0.911 250.000 ( 110 C | 111 N ) 1.278 1.329 -0.051 0.658 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192091E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 C ) 116.657 111.140 5.517 2.318 250.000 ( 4 N | 4 CA | 4 C ) 105.850 111.140 -5.289 2.131 250.000 ( 11 N | 11 CA | 11 C ) 106.059 111.140 -5.081 1.966 250.000 ( 14 N | 14 CA | 14 C ) 105.368 111.140 -5.771 2.537 250.000 ( 14 C | 15 N | 15 HN ) 124.333 119.249 5.084 0.394 50.000 ( 17 CA | 17 CB | 17 HB1 ) 103.988 109.283 -5.295 0.427 50.000 ( 18 CD2 | 18 NE2 | 18 HE2 ) 119.437 125.505 -6.068 0.561 50.000 ( 18 HE2 | 18 NE2 | 18 CE1 ) 116.550 125.190 -8.640 1.137 50.000 ( 19 N | 19 CA | 19 HA ) 102.708 108.051 -5.343 0.435 50.000 ( 19 HA | 19 CA | 19 C ) 103.780 108.991 -5.211 0.414 50.000 ( 38 HH21| 38 NH2 | 38 HH22) 114.477 120.002 -5.525 0.465 50.000 ( 52 HH11| 52 NH1 | 52 HH12) 114.869 120.002 -5.132 0.401 50.000 ( 52 HH21| 52 NH2 | 52 HH22) 112.913 120.002 -7.089 0.765 50.000 ( 55 N | 55 CA | 55 C ) 103.081 111.140 -8.058 4.945 250.000 ( 58 CB | 58 CA | 58 C ) 115.830 110.109 5.721 2.492 250.000 ( 58 HH11| 58 NH1 | 58 HH12) 114.729 120.002 -5.273 0.423 50.000 ( 70 N | 70 CA | 70 C ) 104.463 111.140 -6.677 3.395 250.000 ( 77 HN | 77 N | 77 CA ) 114.064 119.237 -5.172 0.407 50.000 ( 77 SD | 77 CE | 77 HE1 ) 103.516 109.470 -5.954 0.540 50.000 ( 86 CA | 86 CB | 86 CG ) 117.839 112.595 5.244 2.094 250.000 ( 104 HH11| 104 NH1 | 104 HH12) 114.296 120.002 -5.705 0.496 50.000 ( 105 CB | 105 CA | 105 C ) 105.025 110.109 -5.084 1.968 250.000 ( 121 N | 121 CA | 121 HA ) 101.685 108.051 -6.366 0.617 50.000 ( 121 HA | 121 CA | 121 C ) 102.955 108.991 -6.036 0.555 50.000 ( 127 N | 127 CA | 127 C ) 106.051 111.140 -5.089 1.972 250.000 ( 129 N | 129 CA | 129 C ) 106.009 111.140 -5.131 2.005 250.000 ( 136 CA | 136 CB | 136 CG ) 120.838 114.059 6.780 3.500 250.000 ( 136 CB | 136 CG | 136 CD ) 117.541 111.312 6.229 2.954 250.000 ( 137 N | 137 CA | 137 HA ) 102.839 108.051 -5.212 0.414 50.000 ( 137 CD | 137 NE | 137 HE ) 112.567 118.099 -5.532 0.466 50.000 ( 137 HH11| 137 NH1 | 137 HH12) 114.038 120.002 -5.963 0.542 50.000 ( 147 N | 147 CA | 147 HA ) 102.997 108.051 -5.054 0.389 50.000 ( 147 HA | 147 CA | 147 C ) 103.713 108.991 -5.279 0.424 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 33 RMS deviation= 1.095 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09467 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 33.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -171.327 180.000 -8.673 2.291 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 170.607 180.000 9.393 2.687 100.000 0 ( 4 CA | 4 C | 5 N | 5 CA ) -174.546 180.000 -5.454 0.906 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.530 180.000 7.470 1.700 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -171.826 180.000 -8.174 2.035 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -173.341 180.000 -6.659 1.351 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) 169.550 180.000 10.450 3.326 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -170.852 180.000 -9.148 2.549 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 170.227 180.000 9.773 2.910 100.000 0 ( 16 CA | 16 C | 17 N | 17 CA ) 167.649 180.000 12.351 4.647 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 174.320 180.000 5.680 0.983 100.000 0 ( 19 CA | 19 C | 20 N | 20 CA ) -173.960 180.000 -6.040 1.111 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) 174.935 180.000 5.065 0.781 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) -174.556 180.000 -5.444 0.903 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 170.162 180.000 9.838 2.948 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.435 180.000 7.565 1.743 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.648 180.000 -7.352 1.647 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) 174.911 180.000 5.089 0.789 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -168.909 180.000 -11.091 3.747 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.963 180.000 5.037 0.773 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.230 180.000 -5.770 1.014 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) 170.965 180.000 9.035 2.486 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -173.870 180.000 -6.130 1.145 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) -174.814 180.000 -5.186 0.819 100.000 0 ( 71 CA | 71 C | 72 N | 72 CA ) 173.394 180.000 6.606 1.329 100.000 0 ( 105 CA | 105 C | 106 N | 106 CA ) -172.688 180.000 -7.312 1.629 100.000 0 ( 112 CA | 112 C | 113 N | 113 CA ) -174.744 180.000 -5.256 0.841 100.000 0 ( 118 CA | 118 C | 119 N | 119 CA ) -171.754 180.000 -8.246 2.071 100.000 0 ( 121 CA | 121 C | 122 N | 122 CA ) 174.107 180.000 5.893 1.058 100.000 0 ( 129 CA | 129 C | 130 N | 130 CA ) 174.489 180.000 5.511 0.925 100.000 0 ( 138 CA | 138 C | 139 N | 139 CA ) 173.634 180.000 6.366 1.234 100.000 0 ( 142 CA | 142 C | 143 N | 143 CA ) -174.120 180.000 -5.880 1.053 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 32 RMS deviation= 1.422 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.42223 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 32.0000 (real) X-PLOR> X-PLOR> if ($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 8950 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2794 atoms have been selected out of 8950 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 271965 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6163.905 grad(E)=2.674 E(BOND)=88.941 E(ANGL)=328.209 | | E(DIHE)=781.780 E(IMPR)=115.717 E(VDW )=-646.687 E(ELEC)=-6875.928 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=39.894 | | 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 | ------------------------------------------------------------------------------- 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 8950 ASSFIL: file /u/lytle/at5g39720/9valid/77/refined_input/refined_15.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= 8950 current= 0 HEAP: maximum use= 3480652 current use= 822672 X-PLOR: total CPU time= 1752.7200 s X-PLOR: entry time at 11:32:25 4-Feb-06 X-PLOR: exit time at 12:01:40 4-Feb-06